Results from an EMSL Arrows Calculation
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EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=64293
bylaska@archive.emsl.pnl.gov:chemdb2/34/36/tifany-130470.out00-304415-2021-10-18-12:45:11
argument 1 = /people/bylaska/Work/SNWC/tifany-130470-perm/tifany-130470.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-130470-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-130470-perm
######################### START NWCHEM INPUT DECK - NWJOB 675709 ########################
#
# queue_nwchem_JobId: 616c3b7946294205fcad57ca
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-130470.nw
#nwchem_output tifany-130470.out00
#nwchem_done tifany-130470.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-130470-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 130470 ########################
#
# NWChemJobId: 616bce7e016dc823ee9738b5
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Oct 17 00:19:20 2021
# - adding tag osmiles:[Lu+][F]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 130470
# - mformula = F1Lu1
# - name = [Lu+][F]
# - smiles = [Lu+][F]
# - csmiles = F[Lu+]
# - InChI = InChI=1S/FH.Lu/h1H;/q;+2/p-1
# - InChIKey = HZKMLOCYAZASLA-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# F ________________________ Lu
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2"
#
#vtag= osmiles:[Lu+][F]:osmiles
echo
start dft-m06-2x-130470
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Lu 1.10184 -0.05053 -0.05983
F 3.21379 -0.05053 -0.05983
end
basis "ao basis" cartesian print
F library "6-311++G(2d,2p)"
Lu library Def2-TZVP
end
ecp
Lu library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 2
xc m06-2x
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 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-130470.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
40
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-130470.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
41
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-130470.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
39
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-130470.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
40
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 130470 ########################
# queue_name: nwchem :queue_name
# label:tifany-130470.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-130470 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Volumes/LaCie/Projects/Tratnyek/ForTifany/tifany-130470:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 675709 ########################
================================================================================
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 = node483.local
program = /scratch/nwchem
date = Sun Oct 17 15:26:26 2021
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-130470-perm/tifany-130470.nw
prefix = dft-m06-2x-130470.
data base = /people/bylaska/Work/SNWC/tifany-130470-perm/dft-m06-2x-130470.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-130470-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-130470-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Lu 71.0000 -0.23759437 0.00000000 -0.00000000
2 F 9.0000 1.87435563 0.00000000 -0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 160.1099751939
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 2.11195
XYZ format geometry
-------------------
2
geometry
Lu -0.23759437 0.00000000 -0.00000000
F 1.87435563 0.00000000 -0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 F | 1 Lu | 3.99101 | 2.11195
------------------------------------------------------------------------------
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)
-----
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
Lu (Lutetium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.51697670E+04 0.000022
1 S 1.54884030E+04 0.000145
1 S 3.77623350E+03 0.000651
1 S 1.07905010E+03 0.002038
1 S 2.68953800E+02 0.005127
2 S 6.34679000E+01 1.000000
3 S 4.51332000E+01 1.000000
4 S 2.14568000E+01 1.000000
5 S 5.34830000E+00 1.000000
6 S 2.67780000E+00 1.000000
7 S 1.02870000E+00 1.000000
8 S 4.40800000E-01 1.000000
9 S 7.91000000E-02 1.000000
10 S 3.13000000E-02 1.000000
11 P 1.50053173E+03 -0.001019
11 P 3.82397489E+02 -0.005948
11 P 1.32999696E+02 -0.016265
11 P 4.61100324E+01 -0.035624
11 P 1.55835290E+01 0.237092
11 P 5.78566770E+00 -0.306710
12 P 1.23337339E+01 -0.153130
12 P 1.10803314E+01 -0.203007
12 P 2.03417472E+00 -0.194584
13 P 3.78233610E+00 1.000000
14 P 1.36825922E+00 1.000000
15 P 5.72882056E-01 1.000000
16 P 2.27931651E-01 1.000000
17 P 8.14039180E-02 1.000000
18 P 2.90910718E-02 1.000000
19 D 4.84527500E+02 0.002286
19 D 1.46665500E+02 0.018629
19 D 5.63779000E+01 0.074088
19 D 2.36711000E+01 0.161554
19 D 9.44010000E+00 0.308091
19 D 4.37120000E+00 0.448334
20 D 1.95800000E+00 1.000000
21 D 7.27200000E-01 1.000000
22 D 2.46000000E-01 1.000000
23 D 7.44000000E-02 1.000000
24 F 1.75155900E+02 0.004102
24 F 6.28909000E+01 0.039086
24 F 2.83624000E+01 0.147044
24 F 1.32478000E+01 0.271092
24 F 6.14400000E+00 0.345665
25 F 2.76230000E+00 1.000000
26 F 1.15740000E+00 1.000000
27 F 4.24400000E-01 1.000000
28 G 7.00900000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
**** WARNING Zero Coefficient **** on atom " Lu"
angular momentum value:-1 standard basis set name: "Def2-TZVP"
input line that generated warning:
4551: 2 1.00000000 0.00000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Lu (Lutetium) Replaces 28 electrons
--------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 35.162097 989.995584
2 U-p Both 2.00 19.464402 278.865652
3 U-d Both 2.00 10.006865 71.009178
4 U-f Both 2.00 23.517932 -47.405890
5 U-g Both 2.00 29.412238 -35.557146
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Lu 71.0000 -0.23759437 0.00000000 -0.00000000
2 F 9.0000 1.87435563 0.00000000 -0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 160.1099751939
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Superposition of Atomic Density Guess
-------------------------------------
it. 80 energy -0.1429788743D+04 div. 0.53890D+01
it. 81 energy -0.1500731717D+04 div. 0.53890D+01
it. 82 energy -0.1429788741D+04 div. 0.53890D+01
it. 83 energy -0.1500731718D+04 div. 0.53890D+01
it. 84 energy -0.1429788740D+04 div. 0.53890D+01
it. 85 energy -0.1500731718D+04 div. 0.53890D+01
it. 86 energy -0.1429788739D+04 div. 0.53890D+01
it. 87 energy -0.1500731719D+04 div. 0.53890D+01
it. 88 energy -0.1429788738D+04 div. 0.53890D+01
it. 89 energy -0.1500731719D+04 div. 0.53890D+01
it. 90 energy -0.1429788737D+04 div. 0.53890D+01
it. 91 energy -0.1500731720D+04 div. 0.53890D+01
it. 92 energy -0.1429788737D+04 div. 0.53890D+01
it. 93 energy -0.1500731720D+04 div. 0.53890D+01
it. 94 energy -0.1429788736D+04 div. 0.53890D+01
it. 95 energy -0.1500731720D+04 div. 0.53890D+01
it. 96 energy -0.1429788736D+04 div. 0.53890D+01
it. 97 energy -0.1500731720D+04 div. 0.53890D+01
it. 98 energy -0.1429788736D+04 div. 0.53890D+01
it. 99 energy -0.1500731720D+04 div. 0.53890D+01
it. 100 energy -0.1429788736D+04 div. 0.53890D+01
Sum of atomic energies: -1600.13959352
Renormalizing density from 54.00 to 51
Non-variational initial energy
------------------------------
Total energy = -1251.384822
1-e energy = -2150.098870
2-e energy = 801.746035
HOMO = -4.708233
LUMO = -2.283744
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1180.2229302141 7.74D+01 9.86D+00 4.5
Setting level-shift to 48.26 to force positive preconditioner
Grid integrated density: 50.999942246287
Requested integration accuracy: 0.10E-05
2 -1284.7983918438 2.83D+01 4.70D+00 12.0
Setting level-shift to 22.96 to force positive preconditioner
3 -1312.9288597348 2.50D+01 4.74D+00 19.8
Setting level-shift to 13.94 to force positive preconditioner
4 -1327.3737206780 1.53D+01 1.99D+00 25.4
5 -1331.7405376569 6.24D+00 1.01D+00 30.9
6 -1333.2133131046 5.95D+00 8.24D-01 33.9
7 -1333.9917412831 2.99D+00 4.91D-01 39.4
Setting level-shift to 3.46 to force positive preconditioner
8 -1334.4853033519 3.29D+00 4.77D-01 42.2
Setting level-shift to 3.00 to force positive preconditioner
9 -1334.8066152489 2.33D+00 3.92D-01 47.8
Setting level-shift to 2.85 to force positive preconditioner
10 -1335.0620390025 3.12D+00 4.73D-01 50.5
Setting level-shift to 2.55 to force positive preconditioner
11 -1335.3273561176 1.90D+00 4.62D-01 56.0
Setting level-shift to 2.30 to force positive preconditioner
12 -1335.5432839415 2.41D+00 4.66D-01 59.0
Setting level-shift to 2.09 to force positive preconditioner
13 -1335.7135932746 1.55D+00 3.45D-01 64.1
14 -1335.9063395708 3.48D+00 4.23D-01 69.9
15 -1336.0926347072 6.52D-01 8.07D-02 80.3
16 -1336.1121338297 5.10D-02 9.64D-03 87.2
17 -1336.1124887809 3.73D-03 1.02D-03 94.9
18 -1336.1124901689 3.29D-04 8.85D-05 103.9
Total DFT energy = -1336.112490168918
One electron energy = -2572.872406679790
Coulomb energy = 1216.128958612349
Exchange-Corr. energy = -76.337055247092
Nuclear repulsion energy = 96.968013145616
Numeric. integr. density = 50.999996522593
Total iterative time = 101.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.533580D+01
MO Center= 1.9D+00, 1.6D-10, 8.2D-11, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550085 2 F s 121 0.467696 2 F s
Vector 2 Occ=1.000000D+00 E=-1.948521D+01
MO Center= -2.4D-01, 9.0D-09, 4.4D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020286 1 Lu s 5 -1.001602 1 Lu s
3 -0.599003 1 Lu s 6 -0.448242 1 Lu s
2 0.207870 1 Lu s 8 0.054009 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.289854D+01
MO Center= -2.4D-01, 2.9D-08, 1.5D-08, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.464597 1 Lu px 17 -0.376209 1 Lu px
11 0.286630 1 Lu px 20 0.030871 1 Lu px
Vector 4 Occ=1.000000D+00 E=-1.289354D+01
MO Center= -2.4D-01, -3.7D-09, 1.2D-08, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.346332 1 Lu py 16 -0.310036 1 Lu pz
18 -0.279668 1 Lu py 19 0.250358 1 Lu pz
12 0.213661 1 Lu py 13 -0.191269 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.289354D+01
MO Center= -2.4D-01, -1.7D-08, -2.2D-08, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.346332 1 Lu pz 15 0.310036 1 Lu py
19 -0.279668 1 Lu pz 18 -0.250358 1 Lu py
13 0.213661 1 Lu pz 12 0.191269 1 Lu py
Vector 6 Occ=1.000000D+00 E=-6.219217D+00
MO Center= -2.4D-01, 6.1D-09, 3.1D-09, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.448469 1 Lu dyz 45 0.398710 1 Lu dyz
51 0.084043 1 Lu dyz
Vector 7 Occ=1.000000D+00 E=-6.214792D+00
MO Center= -2.4D-01, 1.1D-08, 5.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.834731 1 Lu dxx 38 -0.417638 1 Lu dyy
40 -0.417640 1 Lu dzz 41 0.229298 1 Lu dxx
44 -0.117257 1 Lu dyy 46 -0.117257 1 Lu dzz
47 0.050282 1 Lu dxx 50 -0.026856 1 Lu dyy
52 -0.026856 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.213049D+00
MO Center= -2.4D-01, 9.5D-09, 8.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.047724 1 Lu dxz 36 0.996503 1 Lu dxy
43 -0.290058 1 Lu dxz 42 0.275877 1 Lu dxy
49 -0.064650 1 Lu dxz 48 0.061490 1 Lu dxy
Vector 9 Occ=1.000000D+00 E=-6.213049D+00
MO Center= -2.4D-01, 3.0D-09, -2.4D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.047724 1 Lu dxy 37 0.996503 1 Lu dxz
42 0.290058 1 Lu dxy 43 0.275877 1 Lu dxz
48 0.064651 1 Lu dxy 49 0.061490 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.208269D+00
MO Center= -2.4D-01, -5.2D-09, -2.7D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722783 1 Lu dyy 40 -0.722781 1 Lu dzz
44 0.200103 1 Lu dyy 46 -0.200102 1 Lu dzz
50 0.045106 1 Lu dyy 52 -0.045105 1 Lu dzz
Vector 11 Occ=1.000000D+00 E=-2.792637D+00
MO Center= -2.5D-01, -1.4D-07, -6.8D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.770068 1 Lu s 8 -0.722119 1 Lu s
7 -0.574247 1 Lu s 4 -0.528778 1 Lu s
6 0.306261 1 Lu s 3 0.275909 1 Lu s
2 -0.086388 1 Lu s 108 0.039321 1 Lu gxxyy
110 0.039318 1 Lu gxxzz 117 0.031062 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.592027D+00
MO Center= -1.6D-01, 1.8D-07, 8.9D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.491055 1 Lu px 20 0.429668 1 Lu px
14 0.344600 1 Lu px 11 0.169569 1 Lu px
17 -0.107209 1 Lu px 125 0.102385 2 F s
26 0.083669 1 Lu px 129 0.078575 2 F s
85 0.069519 1 Lu fxxx 88 0.065271 1 Lu fxyy
Vector 13 Occ=1.000000D+00 E=-1.590024D+00
MO Center= -2.5D-01, -3.0D-07, -5.9D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.401438 1 Lu pz 24 0.384942 1 Lu py
22 -0.326905 1 Lu pz 21 0.313469 1 Lu py
16 -0.254132 1 Lu pz 15 0.243692 1 Lu py
13 -0.124925 1 Lu pz 12 0.119793 1 Lu py
28 -0.091494 1 Lu pz 19 0.087494 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.590022D+00
MO Center= -2.5D-01, -4.5D-07, -3.3D-07, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.401431 1 Lu py 25 0.384943 1 Lu pz
21 0.326898 1 Lu py 22 0.313475 1 Lu pz
15 0.254132 1 Lu py 16 0.243692 1 Lu pz
12 0.124925 1 Lu py 13 0.119793 1 Lu pz
27 0.091495 1 Lu py 18 -0.087492 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.375566D+00
MO Center= 1.7D+00, 9.3D-08, 4.8D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.564266 2 F s 129 0.461474 2 F s
121 -0.191300 2 F s 23 -0.145766 1 Lu px
120 -0.125071 2 F s 20 -0.101102 1 Lu px
14 -0.084748 1 Lu px 26 -0.042631 1 Lu px
11 -0.041480 1 Lu px 133 -0.037407 2 F s
Vector 16 Occ=1.000000D+00 E=-8.978855D-01
MO Center= -2.3D-01, -4.0D-07, -2.1D-07, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.017409 1 Lu fxyy 70 1.017507 1 Lu fxzz
65 -0.678407 1 Lu fxxx 78 0.464134 1 Lu fxyy
80 0.464179 1 Lu fxzz 88 0.322629 1 Lu fxyy
90 0.322660 1 Lu fxzz 75 -0.316464 1 Lu fxxx
85 -0.233704 1 Lu fxxx 98 0.121848 1 Lu fxyy
Vector 17 Occ=1.000000D+00 E=-8.973157D-01
MO Center= -2.4D-01, -1.5D-07, -2.2D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.347908 1 Lu fxxy 67 -0.970073 1 Lu fxxz
76 0.623641 1 Lu fxxy 77 -0.448829 1 Lu fxxz
86 0.448706 1 Lu fxxy 71 -0.363297 1 Lu fyyy
87 -0.322932 1 Lu fxxz 74 0.262557 1 Lu fzzz
73 -0.258454 1 Lu fyzz 72 0.182715 1 Lu fyyz
Vector 18 Occ=1.000000D+00 E=-8.973153D-01
MO Center= -2.4D-01, -2.1D-07, 2.8D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.347903 1 Lu fxxz 66 0.970069 1 Lu fxxy
77 0.623642 1 Lu fxxz 76 0.448824 1 Lu fxxy
87 0.448709 1 Lu fxxz 74 -0.363327 1 Lu fzzz
86 0.322926 1 Lu fxxy 71 -0.262580 1 Lu fyyy
72 -0.258355 1 Lu fyyz 73 -0.182644 1 Lu fyzz
Vector 19 Occ=1.000000D+00 E=-8.962269D-01
MO Center= -2.4D-01, 2.1D-07, 1.1D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.628802 1 Lu fxyz 79 1.211627 1 Lu fxyz
89 0.860818 1 Lu fxyz 99 0.350339 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-8.958101D-01
MO Center= -2.4D-01, -5.3D-08, -3.1D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.316133 1 Lu fxyy 70 -1.316055 1 Lu fxzz
78 0.605596 1 Lu fxyy 80 -0.605564 1 Lu fxzz
88 0.432520 1 Lu fxyy 90 -0.432498 1 Lu fxzz
98 0.166470 1 Lu fxyy 100 -0.166463 1 Lu fxzz
69 0.035898 1 Lu fxyz
Vector 21 Occ=1.000000D+00 E=-8.935646D-01
MO Center= -2.4D-01, 1.9D-07, 7.6D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.563204 1 Lu fyzz 83 0.722628 1 Lu fyzz
93 0.505863 1 Lu fyzz 71 -0.487068 1 Lu fyyy
72 -0.471046 1 Lu fyyz 81 -0.223461 1 Lu fyyy
82 -0.217712 1 Lu fyyz 103 0.209232 1 Lu fyzz
91 -0.164538 1 Lu fyyy 92 -0.152597 1 Lu fyyz
Vector 22 Occ=1.000000D+00 E=-8.935644D-01
MO Center= -2.4D-01, 1.1D-07, 7.8D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.563217 1 Lu fyyz 82 0.722637 1 Lu fyyz
92 0.505871 1 Lu fyyz 74 -0.487049 1 Lu fzzz
73 0.471066 1 Lu fyzz 84 -0.223449 1 Lu fzzz
83 0.217720 1 Lu fyzz 102 0.209235 1 Lu fyyz
94 -0.164528 1 Lu fzzz 93 0.152601 1 Lu fyzz
Vector 23 Occ=1.000000D+00 E=-6.303412D-01
MO Center= 1.7D+00, 3.0D-07, 1.6D-07, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.423444 2 F px 130 0.387408 2 F px
122 0.293019 2 F px 53 -0.139104 1 Lu dxx
23 0.128284 1 Lu px 9 -0.107297 1 Lu s
133 0.089003 2 F s 125 0.086793 2 F s
5 -0.077822 1 Lu s 68 -0.061446 1 Lu fxyy
Vector 24 Occ=1.000000D+00 E=-6.099595D-01
MO Center= 1.8D+00, 5.7D-08, -4.7D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.405937 2 F py 131 0.382735 2 F py
123 0.282830 2 F py 128 -0.154665 2 F pz
132 -0.145826 2 F pz 54 0.136981 1 Lu dxy
124 -0.107761 2 F pz 48 0.060618 1 Lu dxy
66 -0.060311 1 Lu fxxy 135 0.055677 2 F py
Vector 25 Occ=1.000000D+00 E=-6.099589D-01
MO Center= 1.8D+00, -1.1D-07, -1.9D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.405936 2 F pz 132 0.382737 2 F pz
124 0.282830 2 F pz 127 0.154666 2 F py
131 0.145826 2 F py 55 0.136983 1 Lu dxz
123 0.107761 2 F py 49 0.060620 1 Lu dxz
67 -0.060310 1 Lu fxxz 136 0.055676 2 F pz
Vector 26 Occ=1.000000D+00 E=-4.025964D-01
MO Center= -2.5D-01, 2.2D-05, 1.1D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.972913 1 Lu dyz 51 0.524187 1 Lu dyz
63 0.436016 1 Lu dyz 39 -0.432215 1 Lu dyz
45 0.171398 1 Lu dyz 99 -0.068569 1 Lu fxyz
116 0.060867 1 Lu gyyyz 118 0.060868 1 Lu gyzzz
109 0.044866 1 Lu gxxyz 69 0.029528 1 Lu fxyz
Vector 27 Occ=0.000000D+00 E=-3.031215D-01
MO Center= -7.1D-01, -5.6D-06, -2.1D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.760738 1 Lu s 8 -0.325906 1 Lu s
10 0.298622 1 Lu s 7 -0.241305 1 Lu s
5 0.218328 1 Lu s 29 -0.212203 1 Lu px
4 -0.141286 1 Lu s 53 -0.101127 1 Lu dxx
47 -0.093901 1 Lu dxx 26 0.092991 1 Lu px
Vector 28 Occ=0.000000D+00 E=-2.070772D-01
MO Center= -1.3D+00, -2.6D-04, -1.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.617274 1 Lu dxx 133 -0.519412 2 F s
32 -0.298939 1 Lu px 53 0.259314 1 Lu dxx
62 -0.242144 1 Lu dyy 64 -0.242152 1 Lu dzz
56 -0.203815 1 Lu dyy 58 -0.203824 1 Lu dzz
134 0.199070 2 F px 10 0.177930 1 Lu s
Vector 29 Occ=0.000000D+00 E=-2.054952D-01
MO Center= -9.3D-01, -1.2D-05, -1.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.491896 1 Lu dxy 61 -0.488908 1 Lu dxz
54 0.417805 1 Lu dxy 55 -0.415269 1 Lu dxz
30 -0.250497 1 Lu py 31 0.248973 1 Lu pz
48 0.241913 1 Lu dxy 49 -0.240444 1 Lu dxz
33 -0.209725 1 Lu py 34 0.208451 1 Lu pz
Vector 30 Occ=0.000000D+00 E=-2.054938D-01
MO Center= -9.3D-01, 1.3D-04, 1.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.491853 1 Lu dxz 60 0.488866 1 Lu dxy
55 0.417825 1 Lu dxz 54 0.415287 1 Lu dxy
31 -0.250500 1 Lu pz 30 -0.248979 1 Lu py
49 0.241915 1 Lu dxz 48 0.240445 1 Lu dxy
34 -0.209726 1 Lu pz 33 -0.208452 1 Lu py
Vector 31 Occ=0.000000D+00 E=-1.954757D-01
MO Center= -2.4D-01, 9.2D-05, 4.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.390012 1 Lu dyy 58 -0.390007 1 Lu dzz
62 0.380341 1 Lu dyy 64 -0.380334 1 Lu dzz
50 0.228028 1 Lu dyy 52 -0.228024 1 Lu dzz
38 -0.192058 1 Lu dyy 40 0.192056 1 Lu dzz
44 0.076046 1 Lu dyy 46 -0.076045 1 Lu dzz
Vector 32 Occ=0.000000D+00 E=-1.526801D-01
MO Center= 1.8D-01, 2.5D-06, -1.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.509764 1 Lu dxz 34 0.477439 1 Lu pz
54 -0.375807 1 Lu dxy 33 -0.351981 1 Lu py
61 0.321037 1 Lu dxz 49 0.279825 1 Lu dxz
31 0.245230 1 Lu pz 60 -0.236669 1 Lu dxy
37 -0.221845 1 Lu dxz 48 -0.206292 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.526794D-01
MO Center= 1.8D-01, 7.1D-06, 2.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.509767 1 Lu dxy 33 0.477429 1 Lu py
55 0.375809 1 Lu dxz 34 0.351966 1 Lu pz
60 0.321052 1 Lu dxy 48 0.279829 1 Lu dxy
30 0.245229 1 Lu py 61 0.236688 1 Lu dxz
36 -0.221848 1 Lu dxy 49 0.206295 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.003887D-01
MO Center= -2.0D+00, 9.3D-06, 6.8D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.381582 1 Lu s 59 -1.265050 1 Lu dxx
62 -0.887912 1 Lu dyy 64 -0.887913 1 Lu dzz
32 -0.739411 1 Lu px 9 -0.718502 1 Lu s
53 -0.504704 1 Lu dxx 133 0.415432 2 F s
29 0.357979 1 Lu px 56 -0.322942 1 Lu dyy
Vector 35 Occ=0.000000D+00 E=-8.630314D-02
MO Center= 1.5D+00, -8.3D-06, -4.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.139974 1 Lu s 32 1.077386 1 Lu px
62 -0.643669 1 Lu dyy 64 -0.643668 1 Lu dzz
26 0.375789 1 Lu px 59 -0.360296 1 Lu dxx
56 -0.355622 1 Lu dyy 58 -0.355622 1 Lu dzz
133 -0.344232 2 F s 29 -0.304198 1 Lu px
Vector 36 Occ=0.000000D+00 E=-3.698851D-02
MO Center= -2.0D-01, -3.2D-06, -2.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.622840 1 Lu pz 34 -1.221839 1 Lu pz
28 -1.214165 1 Lu pz 30 1.147782 1 Lu py
33 -0.864169 1 Lu py 27 -0.858750 1 Lu py
102 0.552615 1 Lu fyyz 104 0.518547 1 Lu fzzz
97 0.501968 1 Lu fxxz 25 -0.436730 1 Lu pz
Vector 37 Occ=0.000000D+00 E=-3.698787D-02
MO Center= -2.0D-01, 3.2D-06, -5.4D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.622839 1 Lu py 33 -1.221832 1 Lu py
27 -1.214138 1 Lu py 31 -1.147782 1 Lu pz
34 0.864160 1 Lu pz 28 0.858713 1 Lu pz
103 0.552593 1 Lu fyzz 101 0.518529 1 Lu fyyy
96 0.501951 1 Lu fxxy 24 -0.436706 1 Lu py
Vector 38 Occ=0.000000D+00 E= 1.674173D-02
MO Center= -4.9D-01, 4.1D-06, 2.1D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.863622 1 Lu px 133 -3.617305 2 F s
9 2.800746 1 Lu s 59 2.337039 1 Lu dxx
134 1.536390 2 F px 26 -1.362592 1 Lu px
10 -0.682546 1 Lu s 32 -0.676580 1 Lu px
98 0.544896 1 Lu fxyy 100 0.544896 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 4.384095D-02
MO Center= -2.4D-01, 3.5D-06, 2.3D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.942314 1 Lu dyy 64 -0.942321 1 Lu dzz
56 -0.639410 1 Lu dyy 58 0.639414 1 Lu dzz
50 -0.252740 1 Lu dyy 52 0.252740 1 Lu dzz
38 0.161377 1 Lu dyy 40 -0.161378 1 Lu dzz
115 0.073898 1 Lu gyyyy 119 -0.073898 1 Lu gzzzz
Vector 40 Occ=0.000000D+00 E= 5.021219D-02
MO Center= -2.4D-01, 2.5D-05, 1.3D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.944002 1 Lu dyz 57 -0.998724 1 Lu dyz
51 -0.412790 1 Lu dyz 39 0.271667 1 Lu dyz
45 -0.092816 1 Lu dyz 116 0.076705 1 Lu gyyyz
118 0.076705 1 Lu gyzzz 109 0.074688 1 Lu gxxyz
Vector 41 Occ=0.000000D+00 E= 5.078124D-02
MO Center= 3.4D-01, -2.6D-05, -1.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.540692 1 Lu px 10 1.189762 1 Lu s
133 -1.146139 2 F s 29 -1.051328 1 Lu px
9 1.003286 1 Lu s 32 0.996890 1 Lu px
53 -0.963353 1 Lu dxx 62 -0.904399 1 Lu dyy
64 -0.904394 1 Lu dzz 98 -0.701300 1 Lu fxyy
Vector 42 Occ=0.000000D+00 E= 5.619832D-02
MO Center= -4.1D-01, 9.0D-07, -3.5D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.565849 1 Lu dxy 61 -1.559927 1 Lu dxz
54 -0.865846 1 Lu dxy 55 0.862570 1 Lu dxz
48 -0.328683 1 Lu dxy 49 0.327439 1 Lu dxz
27 0.283432 1 Lu py 28 -0.282356 1 Lu pz
36 0.206449 1 Lu dxy 37 -0.205667 1 Lu dxz
Vector 43 Occ=0.000000D+00 E= 5.620948D-02
MO Center= -4.1D-01, 6.3D-06, 7.8D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.559907 1 Lu dxy 61 1.565830 1 Lu dxz
54 -0.862550 1 Lu dxy 55 -0.865824 1 Lu dxz
48 -0.327436 1 Lu dxy 49 -0.328679 1 Lu dxz
27 0.282330 1 Lu py 28 0.283400 1 Lu pz
36 0.205667 1 Lu dxy 37 0.206448 1 Lu dxz
Vector 44 Occ=0.000000D+00 E= 1.066815D-01
MO Center= -7.9D-01, -1.3D-05, -6.6D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.270974 1 Lu s 10 4.888576 1 Lu s
59 -3.826032 1 Lu dxx 62 -3.302009 1 Lu dyy
64 -3.302012 1 Lu dzz 56 -1.692832 1 Lu dyy
58 -1.692831 1 Lu dzz 53 -1.522075 1 Lu dxx
133 1.065955 2 F s 26 -0.890562 1 Lu px
Vector 45 Occ=0.000000D+00 E= 1.804531D-01
MO Center= 2.5D+00, -6.0D-06, -2.9D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -1.714692 2 F s 10 1.668493 1 Lu s
134 -1.319844 2 F px 26 -1.060456 1 Lu px
129 0.831914 2 F s 62 -0.827101 1 Lu dyy
64 -0.827102 1 Lu dzz 32 0.620757 1 Lu px
130 0.474858 2 F px 98 0.467586 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.901237D-01
MO Center= 1.9D+00, 1.8D-06, -1.4D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.405230 2 F py 136 -1.370031 2 F pz
60 -1.053031 1 Lu dxy 61 1.026653 1 Lu dxz
30 -0.444494 1 Lu py 31 0.433360 1 Lu pz
131 -0.418321 2 F py 132 0.407843 2 F pz
33 -0.192501 1 Lu py 34 0.187679 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.901271D-01
MO Center= 1.9D+00, 4.2D-06, 4.2D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.405234 2 F pz 135 1.370035 2 F py
61 -1.053066 1 Lu dxz 60 -1.026689 1 Lu dxy
31 -0.444496 1 Lu pz 30 -0.433363 1 Lu py
132 -0.418319 2 F pz 131 -0.407840 2 F py
34 -0.192502 1 Lu pz 33 -0.187679 1 Lu py
Vector 48 Occ=0.000000D+00 E= 3.355432D-01
MO Center= 1.3D+00, 6.4D-06, 3.1D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.505374 2 F s 9 -6.556544 1 Lu s
29 -5.620166 1 Lu px 134 -4.006060 2 F px
129 -3.124539 2 F s 59 -2.353825 1 Lu dxx
56 0.576272 1 Lu dyy 58 0.576272 1 Lu dzz
10 0.544039 1 Lu s 62 0.429273 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.790565D-01
MO Center= -1.9D-01, 6.5D-06, -6.6D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.298035 1 Lu py 28 -6.237434 1 Lu pz
101 -2.536695 1 Lu fyyy 104 2.513088 1 Lu fzzz
96 -2.498900 1 Lu fxxy 97 2.474855 1 Lu fxxz
103 -2.482895 1 Lu fyzz 102 2.456593 1 Lu fyyz
30 -2.218446 1 Lu py 31 2.197101 1 Lu pz
Vector 50 Occ=0.000000D+00 E= 3.790624D-01
MO Center= -1.9D-01, 1.9D-05, 1.9D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.297945 1 Lu pz 27 6.237346 1 Lu py
104 -2.536635 1 Lu fzzz 101 -2.513030 1 Lu fyyy
97 -2.498844 1 Lu fxxz 96 -2.474801 1 Lu fxxy
102 -2.482831 1 Lu fyyz 103 -2.456530 1 Lu fyzz
31 -2.218434 1 Lu pz 30 -2.197089 1 Lu py
Vector 51 Occ=0.000000D+00 E= 4.180319D-01
MO Center= -2.3D-02, -1.1D-05, -5.3D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.542387 1 Lu px 29 -4.285139 1 Lu px
95 -3.834797 1 Lu fxxx 98 -3.729776 1 Lu fxyy
100 -3.729776 1 Lu fxzz 133 2.127205 2 F s
88 -1.619080 1 Lu fxyy 90 -1.619080 1 Lu fxzz
85 -1.609032 1 Lu fxxx 59 -1.485083 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.620342D-01
MO Center= -3.2D-01, -2.4D-06, -1.2D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.919450 1 Lu s 53 -4.628151 1 Lu dxx
56 -4.638331 1 Lu dyy 58 -4.638330 1 Lu dzz
59 -4.165056 1 Lu dxx 62 -4.136508 1 Lu dyy
64 -4.136509 1 Lu dzz 10 3.827763 1 Lu s
50 -1.618766 1 Lu dyy 52 -1.618765 1 Lu dzz
Vector 53 Occ=0.000000D+00 E= 8.190943D-01
MO Center= -3.1D-01, 7.1D-05, 3.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.203622 1 Lu dyz 109 -1.511534 1 Lu gxxyz
116 -1.491094 1 Lu gyyyz 118 -1.491095 1 Lu gyzzz
63 -1.094385 1 Lu dyz 99 -0.764389 1 Lu fxyz
39 0.573558 1 Lu dyz 45 -0.566717 1 Lu dyz
51 -0.512513 1 Lu dyz 69 0.157704 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 8.196429D-01
MO Center= 2.5D-02, -9.6D-06, 1.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.000761 1 Lu dxz 54 1.985389 1 Lu dxy
107 0.947062 1 Lu gxxxz 114 0.945838 1 Lu gxzzz
106 -0.939784 1 Lu gxxxy 111 -0.938492 1 Lu gxyyy
112 0.939942 1 Lu gxyyz 113 -0.932944 1 Lu gxyzz
61 0.643588 1 Lu dxz 60 -0.638610 1 Lu dxy
Vector 55 Occ=0.000000D+00 E= 8.196464D-01
MO Center= 2.5D-02, -2.6D-05, -2.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.000772 1 Lu dxy 55 1.985394 1 Lu dxz
106 -0.947064 1 Lu gxxxy 111 -0.945842 1 Lu gxyyy
107 -0.939782 1 Lu gxxxz 113 -0.939943 1 Lu gxyzz
114 -0.938492 1 Lu gxzzz 112 -0.932941 1 Lu gxyyz
60 -0.643605 1 Lu dxy 61 -0.638625 1 Lu dxz
Vector 56 Occ=0.000000D+00 E= 8.297614D-01
MO Center= -4.1D-01, -1.7D-05, -9.1D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.016497 1 Lu dxx 26 1.686259 1 Lu px
95 -1.063139 1 Lu fxxx 59 -0.867957 1 Lu dxx
105 -0.855576 1 Lu gxxxx 56 -0.768428 1 Lu dyy
58 -0.768426 1 Lu dzz 129 -0.742673 2 F s
8 -0.692069 1 Lu s 108 -0.629890 1 Lu gxxyy
Vector 57 Occ=0.000000D+00 E= 8.323288D-01
MO Center= -2.3D-01, 1.2D-06, 1.2D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.614843 1 Lu dyy 58 -1.614846 1 Lu dzz
115 -0.763484 1 Lu gyyyy 119 0.763485 1 Lu gzzzz
108 -0.756201 1 Lu gxxyy 110 0.756200 1 Lu gxxzz
62 -0.523490 1 Lu dyy 64 0.523490 1 Lu dzz
38 0.295798 1 Lu dyy 40 -0.295798 1 Lu dzz
Vector 58 Occ=0.000000D+00 E= 8.399221D-01
MO Center= -3.0D-01, -2.4D-06, 1.4D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.855615 1 Lu fyyz 103 -1.833854 1 Lu fyzz
54 -0.828563 1 Lu dxy 55 0.798524 1 Lu dxz
113 0.422549 1 Lu gxyzz 112 -0.408960 1 Lu gxyyz
106 0.380511 1 Lu gxxxy 111 0.381140 1 Lu gxyyy
60 0.375423 1 Lu dxy 107 -0.366708 1 Lu gxxxz
Vector 59 Occ=0.000000D+00 E= 8.399269D-01
MO Center= -3.0D-01, -4.5D-06, -4.4D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.855605 1 Lu fyzz 102 1.833841 1 Lu fyyz
55 0.828591 1 Lu dxz 54 0.798542 1 Lu dxy
112 -0.422558 1 Lu gxyyz 113 -0.408963 1 Lu gxyzz
107 -0.380524 1 Lu gxxxz 114 -0.381154 1 Lu gxzzz
61 -0.375436 1 Lu dxz 106 -0.366715 1 Lu gxxxy
Vector 60 Occ=0.000000D+00 E= 8.447706D-01
MO Center= -1.6D-01, -1.5D-05, -7.3D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.003465 1 Lu fxyz 69 -0.847767 1 Lu fxyz
57 0.635920 1 Lu dyz 89 -0.579850 1 Lu fxyz
109 -0.388196 1 Lu gxxyz 116 -0.285123 1 Lu gyyyz
118 -0.285123 1 Lu gyzzz 63 -0.215776 1 Lu dyz
79 -0.110754 1 Lu fxyz 45 -0.105373 1 Lu dyz
Vector 61 Occ=0.000000D+00 E= 8.630343D-01
MO Center= -2.4D-01, -2.3D-06, -1.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.042692 1 Lu fxyy 100 -2.042694 1 Lu fxzz
68 -0.424374 1 Lu fxyy 70 0.424373 1 Lu fxzz
88 -0.303977 1 Lu fxyy 90 0.303976 1 Lu fxzz
99 0.060022 1 Lu fxyz 78 -0.049870 1 Lu fxyy
80 0.049870 1 Lu fxzz 146 0.039318 2 F dyy
Vector 62 Occ=0.000000D+00 E= 8.717562D-01
MO Center= -2.2D-01, 1.8D-06, 2.1D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.927603 1 Lu fxxz 96 -1.517059 1 Lu fxxy
55 -0.747232 1 Lu dxz 54 0.588247 1 Lu dxy
61 0.531263 1 Lu dxz 104 -0.503696 1 Lu fzzz
102 0.454540 1 Lu fyyz 28 -0.419490 1 Lu pz
60 -0.418173 1 Lu dxy 101 0.385513 1 Lu fyyy
Vector 63 Occ=0.000000D+00 E= 8.717574D-01
MO Center= -2.2D-01, 3.1D-06, 5.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.927611 1 Lu fxxy 97 1.517067 1 Lu fxxz
54 -0.747189 1 Lu dxy 55 -0.588198 1 Lu dxz
60 0.531253 1 Lu dxy 101 -0.503697 1 Lu fyyy
103 0.454543 1 Lu fyzz 27 -0.419490 1 Lu py
61 0.418164 1 Lu dxz 104 -0.385517 1 Lu fzzz
Vector 64 Occ=0.000000D+00 E= 1.095283D+00
MO Center= 3.0D-01, -6.4D-07, -3.4D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.001722 1 Lu s 133 -3.634861 2 F s
26 -3.108479 1 Lu px 29 2.641408 1 Lu px
95 2.634261 1 Lu fxxx 129 2.039142 2 F s
23 -1.425714 1 Lu px 56 -1.308701 1 Lu dyy
58 -1.308700 1 Lu dzz 134 1.245929 2 F px
Vector 65 Occ=0.000000D+00 E= 1.256949D+00
MO Center= 2.2D+00, 1.4D-06, 7.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.032530 2 F s 133 -4.065583 2 F s
125 -1.647725 2 F s 26 1.563613 1 Lu px
95 -1.089706 1 Lu fxxx 29 1.007228 1 Lu px
59 0.936991 1 Lu dxx 130 0.904142 2 F px
98 -0.832628 1 Lu fxyy 100 -0.832628 1 Lu fxzz
Vector 66 Occ=0.000000D+00 E= 1.317268D+00
MO Center= 1.8D+00, 1.3D-07, -1.4D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.244472 2 F py 132 -1.186494 2 F pz
96 -1.027700 1 Lu fxxy 97 0.979823 1 Lu fxxz
135 -0.768738 2 F py 136 0.732924 2 F pz
27 0.711452 1 Lu py 28 -0.678309 1 Lu pz
127 -0.580177 2 F py 54 -0.557335 1 Lu dxy
Vector 67 Occ=0.000000D+00 E= 1.317269D+00
MO Center= 1.8D+00, 3.2D-07, 3.4D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.244474 2 F pz 131 1.186497 2 F py
97 -1.027639 1 Lu fxxz 96 -0.979756 1 Lu fxxy
136 -0.768741 2 F pz 135 -0.732927 2 F py
28 0.711350 1 Lu pz 27 0.678197 1 Lu py
128 -0.580178 2 F pz 55 -0.557338 1 Lu dxz
Vector 68 Occ=0.000000D+00 E= 1.368781D+00
MO Center= 1.9D-01, -5.4D-06, -2.8D-06, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.476318 1 Lu px 98 -7.725642 1 Lu fxyy
100 -7.725641 1 Lu fxzz 95 -7.409906 1 Lu fxxx
23 4.852397 1 Lu px 88 -3.603844 1 Lu fxyy
90 -3.603844 1 Lu fxzz 85 -3.564828 1 Lu fxxx
9 2.165507 1 Lu s 20 1.500161 1 Lu px
Vector 69 Occ=0.000000D+00 E= 1.388517D+00
MO Center= -2.1D-01, 1.4D-06, -1.8D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -9.621873 1 Lu pz 27 9.531450 1 Lu py
104 5.775531 1 Lu fzzz 97 5.709761 1 Lu fxxz
101 -5.720686 1 Lu fyyy 102 5.733405 1 Lu fyyz
96 -5.656102 1 Lu fxxy 103 -5.681236 1 Lu fyzz
25 -3.564469 1 Lu pz 24 3.530970 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.388530D+00
MO Center= -2.1D-01, 4.9D-06, 5.0D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.621901 1 Lu py 28 9.531481 1 Lu pz
101 -5.775535 1 Lu fyyy 96 -5.709771 1 Lu fxxy
103 -5.733417 1 Lu fyzz 104 -5.720690 1 Lu fzzz
97 -5.656114 1 Lu fxxz 102 -5.681250 1 Lu fyyz
24 3.564448 1 Lu py 25 3.530949 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.516967D+00
MO Center= 1.2D+00, -1.0D-06, -5.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.755799 1 Lu px 129 -5.335169 2 F s
98 -4.648323 1 Lu fxyy 100 -4.648323 1 Lu fxzz
133 4.431316 2 F s 29 -3.142766 1 Lu px
95 -2.784499 1 Lu fxxx 130 2.162720 2 F px
134 -2.000607 2 F px 9 -1.758886 1 Lu s
Vector 72 Occ=0.000000D+00 E= 1.713130D+00
MO Center= -2.4D-01, 2.0D-06, 1.0D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.655156 1 Lu s 8 11.335943 1 Lu s
7 7.679239 1 Lu s 6 -7.538815 1 Lu s
47 -6.285451 1 Lu dxx 50 -6.208501 1 Lu dyy
52 -6.208501 1 Lu dzz 53 -5.542494 1 Lu dxx
56 -5.377866 1 Lu dyy 58 -5.377866 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.951051D+00
MO Center= 1.8D+00, -1.1D-07, -5.8D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.708104 2 F dyz 109 0.910088 1 Lu gxxyz
99 -0.217960 1 Lu fxyz 116 -0.205578 1 Lu gyyyz
118 -0.205578 1 Lu gyzzz 89 -0.114071 1 Lu fxyz
69 0.089651 1 Lu fxyz 51 0.086698 1 Lu dyz
63 -0.053733 1 Lu dyz 79 0.049182 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.951507D+00
MO Center= 1.8D+00, -1.0D-07, -5.4D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.854219 2 F dyy 148 -0.854220 2 F dzz
108 0.452583 1 Lu gxxyy 110 -0.452584 1 Lu gxxzz
98 -0.113299 1 Lu fxyy 100 0.113299 1 Lu fxzz
115 -0.097896 1 Lu gyyyy 119 0.097896 1 Lu gzzzz
88 -0.056541 1 Lu fxyy 90 0.056541 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.981207D+00
MO Center= 1.2D+00, -5.5D-08, 1.5D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.191861 1 Lu gxxxz 145 -1.134576 2 F dxz
106 -1.052386 1 Lu gxxxy 144 1.001803 2 F dxy
112 -0.659384 1 Lu gxyyz 28 -0.649514 1 Lu pz
114 -0.618338 1 Lu gxzzz 113 0.580639 1 Lu gxyzz
27 0.573502 1 Lu py 111 0.546504 1 Lu gxyyy
Vector 76 Occ=0.000000D+00 E= 1.981208D+00
MO Center= 1.2D+00, -9.5D-08, -8.0D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.191860 1 Lu gxxxy 144 -1.134576 2 F dxy
107 1.052383 1 Lu gxxxz 145 -1.001803 2 F dxz
113 -0.659383 1 Lu gxyzz 27 -0.649527 1 Lu py
111 -0.618339 1 Lu gxyyy 112 -0.580635 1 Lu gxyyz
28 -0.573518 1 Lu pz 114 -0.546507 1 Lu gxzzz
Vector 77 Occ=0.000000D+00 E= 2.155770D+00
MO Center= 4.5D-01, -5.6D-08, -2.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.798301 1 Lu px 95 -1.757809 1 Lu fxxx
133 1.705111 2 F s 23 1.694351 1 Lu px
108 -1.603360 1 Lu gxxyy 110 -1.603364 1 Lu gxxzz
105 1.298984 1 Lu gxxxx 29 -1.257296 1 Lu px
98 -1.058680 1 Lu fxyy 100 -1.058680 1 Lu fxzz
Vector 78 Occ=0.000000D+00 E= 2.354464D+00
MO Center= -2.4D-01, 1.9D-07, 9.6D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.956792 1 Lu gyyyz 118 -2.956798 1 Lu gyzzz
117 0.127961 1 Lu gyyzz
Vector 79 Occ=0.000000D+00 E= 2.361087D+00
MO Center= -2.3D-01, 9.2D-07, 6.4D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.553590 1 Lu gxyzz 112 4.372721 1 Lu gxyyz
111 -1.479175 1 Lu gxyyy 114 -1.418233 1 Lu gxzzz
107 -0.064669 1 Lu gxxxz 106 -0.063503 1 Lu gxxxy
145 -0.025440 2 F dxz
Vector 80 Occ=0.000000D+00 E= 2.361088D+00
MO Center= -2.3D-01, 6.9D-07, 1.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.553596 1 Lu gxyyz 113 -4.372730 1 Lu gxyzz
114 -1.479168 1 Lu gxzzz 111 1.418224 1 Lu gxyyy
106 0.064671 1 Lu gxxxy 107 -0.063506 1 Lu gxxxz
144 0.025444 2 F dxy
Vector 81 Occ=0.000000D+00 E= 2.366034D+00
MO Center= -2.4D-01, -8.8D-07, -4.6D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.419793 1 Lu gyyzz 115 -0.746545 1 Lu gyyyy
119 -0.746556 1 Lu gzzzz 7 -0.263292 1 Lu s
8 0.145152 1 Lu s 6 0.100927 1 Lu s
116 -0.086201 1 Lu gyyyz 118 0.085369 1 Lu gyzzz
108 -0.070850 1 Lu gxxyy 110 -0.070797 1 Lu gxxzz
Vector 82 Occ=0.000000D+00 E= 2.376596D+00
MO Center= -1.8D-01, -1.4D-07, -7.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.347178 1 Lu gxxyy 110 -3.347178 1 Lu gxxzz
115 -0.526585 1 Lu gyyyy 119 0.526581 1 Lu gzzzz
146 -0.134822 2 F dyy 148 0.134822 2 F dzz
109 0.119148 1 Lu gxxyz 98 0.034560 1 Lu fxyy
100 -0.034554 1 Lu fxzz 50 -0.027341 1 Lu dyy
Vector 83 Occ=0.000000D+00 E= 2.377584D+00
MO Center= -1.7D-01, 1.6D-06, 8.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.587719 1 Lu gxxyz 116 -1.157077 1 Lu gyyyz
118 -1.157117 1 Lu gyzzz 147 -0.273072 2 F dyz
99 0.079996 1 Lu fxyz 108 -0.058992 1 Lu gxxyy
110 0.058998 1 Lu gxxzz 57 0.053247 1 Lu dyz
51 0.031261 1 Lu dyz
Vector 84 Occ=0.000000D+00 E= 2.535624D+00
MO Center= 2.8D-01, -3.9D-07, 2.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.432819 1 Lu gxxxz 106 -1.995799 1 Lu gxxxy
114 -1.449112 1 Lu gxzzz 112 -1.252791 1 Lu gxyyz
111 1.186445 1 Lu gxyyy 113 1.034806 1 Lu gxyzz
145 0.653590 2 F dxz 144 -0.536182 2 F dxy
28 0.510875 1 Lu pz 27 -0.419103 1 Lu py
Vector 85 Occ=0.000000D+00 E= 2.535625D+00
MO Center= 2.8D-01, -8.3D-07, -9.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.432814 1 Lu gxxxy 107 1.995792 1 Lu gxxxz
111 -1.449114 1 Lu gxyyy 113 -1.252807 1 Lu gxyzz
114 -1.186449 1 Lu gxzzz 112 -1.034832 1 Lu gxyyz
144 0.653590 2 F dxy 145 0.536182 2 F dxz
27 0.510885 1 Lu py 28 0.419116 1 Lu pz
Vector 86 Occ=0.000000D+00 E= 2.790566D+00
MO Center= -2.8D-02, 1.2D-06, 6.2D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.269793 1 Lu gxxyy 110 3.269775 1 Lu gxxzz
53 -2.329128 1 Lu dxx 26 -2.224575 1 Lu px
47 -2.147960 1 Lu dxx 117 -2.073148 1 Lu gyyzz
8 1.734894 1 Lu s 129 1.518358 2 F s
105 1.404325 1 Lu gxxxx 98 1.075485 1 Lu fxyy
Vector 87 Occ=0.000000D+00 E= 2.825799D+00
MO Center= -2.4D-01, 4.4D-07, 2.1D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.183663 1 Lu gyyyy 119 -2.183653 1 Lu gzzzz
108 2.147507 1 Lu gxxyy 110 -2.147539 1 Lu gxxzz
50 -1.892241 1 Lu dyy 52 1.892243 1 Lu dzz
56 -1.345509 1 Lu dyy 58 1.345504 1 Lu dzz
38 0.356366 1 Lu dyy 40 -0.356365 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.832926D+00
MO Center= -2.4D-01, 1.9D-06, 1.0D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.386591 1 Lu gxxyz 116 4.306404 1 Lu gyyyz
118 4.306405 1 Lu gyzzz 51 -3.719534 1 Lu dyz
57 -2.687330 1 Lu dyz 39 0.725127 1 Lu dyz
63 0.578977 1 Lu dyz 45 0.132975 1 Lu dyz
147 0.047950 2 F dyz 108 -0.033333 1 Lu gxxyy
Vector 89 Occ=0.000000D+00 E= 2.847955D+00
MO Center= -2.4D-01, -1.1D-07, -1.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.286636 1 Lu gxyyy 113 3.285476 1 Lu gxyzz
112 -3.262740 1 Lu gxyyz 114 -3.263911 1 Lu gxzzz
106 2.893292 1 Lu gxxxy 107 -2.873284 1 Lu gxxxz
48 -2.664480 1 Lu dxy 49 2.646053 1 Lu dxz
54 -2.009066 1 Lu dxy 55 1.995172 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.847957D+00
MO Center= -2.4D-01, 1.9D-08, 1.1D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.285481 1 Lu gxyyz 114 3.286629 1 Lu gxzzz
111 3.263906 1 Lu gxyyy 113 3.262744 1 Lu gxyzz
107 2.893297 1 Lu gxxxz 106 2.873288 1 Lu gxxxy
49 -2.664479 1 Lu dxz 48 -2.646052 1 Lu dxy
55 -2.009067 1 Lu dxz 54 -1.995174 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.098544D+00
MO Center= 4.6D-01, -2.1D-07, -1.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.250851 1 Lu px 26 3.770968 1 Lu px
88 -2.736668 1 Lu fxyy 90 -2.736670 1 Lu fxzz
98 -2.656452 1 Lu fxyy 100 -2.656451 1 Lu fxzz
95 -2.237160 1 Lu fxxx 85 -2.053530 1 Lu fxxx
9 -1.973025 1 Lu s 105 1.896027 1 Lu gxxxx
Vector 92 Occ=0.000000D+00 E= 3.364928D+00
MO Center= -2.4D-01, -1.8D-08, -4.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -13.460956 1 Lu pz 24 13.168652 1 Lu py
28 -8.769089 1 Lu pz 27 8.578669 1 Lu py
102 7.136027 1 Lu fyyz 97 7.091872 1 Lu fxxz
104 7.069871 1 Lu fzzz 94 6.948541 1 Lu fzzz
103 -6.978299 1 Lu fyzz 87 6.908618 1 Lu fxxz
Vector 93 Occ=0.000000D+00 E= 3.364931D+00
MO Center= -2.4D-01, -2.4D-09, -1.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.460965 1 Lu py 25 13.168659 1 Lu pz
27 8.769120 1 Lu py 28 8.578700 1 Lu pz
103 -7.136045 1 Lu fyzz 96 -7.091888 1 Lu fxxy
101 -7.069886 1 Lu fyyy 91 -6.948551 1 Lu fyyy
102 -6.978316 1 Lu fyyz 86 -6.908628 1 Lu fxxy
Vector 94 Occ=0.000000D+00 E= 3.406848D+00
MO Center= -2.3D-01, -6.6D-07, -3.4D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.490129 1 Lu px 26 12.013009 1 Lu px
95 -9.829946 1 Lu fxxx 98 -9.859451 1 Lu fxyy
100 -9.859453 1 Lu fxzz 85 -9.694111 1 Lu fxxx
88 -9.154360 1 Lu fxyy 90 -9.154355 1 Lu fxzz
78 -3.143450 1 Lu fxyy 80 -3.143451 1 Lu fxzz
Vector 95 Occ=0.000000D+00 E= 3.553323D+00
MO Center= -2.3D-01, 3.1D-07, 1.6D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.629872 1 Lu fxyy 90 -2.629890 1 Lu fxzz
98 -1.345409 1 Lu fxyy 100 1.345393 1 Lu fxzz
68 -0.804869 1 Lu fxyy 70 0.804868 1 Lu fxzz
78 -0.556246 1 Lu fxyy 80 0.556239 1 Lu fxzz
89 0.073339 1 Lu fxyz 146 0.038010 2 F dyy
Vector 96 Occ=0.000000D+00 E= 3.554511D+00
MO Center= -2.3D-01, 1.4D-06, 7.0D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.264682 1 Lu fxyz 99 -2.703927 1 Lu fxyz
69 -1.604208 1 Lu fxyz 79 -1.116135 1 Lu fxyz
147 0.076571 2 F dyz 88 -0.036702 1 Lu fxyy
90 0.036712 1 Lu fxzz
Vector 97 Occ=0.000000D+00 E= 3.558024D+00
MO Center= -2.4D-01, -9.4D-07, -1.2D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.835901 1 Lu fyzz 92 2.095926 1 Lu fyyz
103 -1.013785 1 Lu fyzz 73 -0.777967 1 Lu fyzz
101 0.754968 1 Lu fyyy 102 -0.730845 1 Lu fyyz
91 -0.619239 1 Lu fyyy 72 -0.571213 1 Lu fyyz
104 0.569382 1 Lu fzzz 24 -0.544460 1 Lu py
Vector 98 Occ=0.000000D+00 E= 3.558025D+00
MO Center= -2.4D-01, -5.9D-07, 3.7D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.835879 1 Lu fyyz 93 -2.095906 1 Lu fyzz
102 -1.013802 1 Lu fyyz 72 -0.777965 1 Lu fyyz
104 0.754950 1 Lu fzzz 103 0.730866 1 Lu fyzz
94 -0.619260 1 Lu fzzz 73 0.571211 1 Lu fyzz
101 -0.569361 1 Lu fyyy 25 -0.544427 1 Lu pz
Vector 99 Occ=0.000000D+00 E= 3.641846D+00
MO Center= -1.9D-01, -5.2D-08, 3.0D-08, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.645175 1 Lu fxxy 87 2.251868 1 Lu fxxz
96 -1.314964 1 Lu fxxy 97 -1.119436 1 Lu fxxz
66 -0.758330 1 Lu fxxy 67 -0.645573 1 Lu fxxz
93 -0.635313 1 Lu fyzz 92 -0.535592 1 Lu fyyz
103 0.532601 1 Lu fyzz 91 -0.493962 1 Lu fyyy
Vector 100 Occ=0.000000D+00 E= 3.641846D+00
MO Center= -1.9D-01, -1.0D-07, -1.1D-07, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.645177 1 Lu fxxz 86 -2.251865 1 Lu fxxy
97 -1.314960 1 Lu fxxz 96 1.119437 1 Lu fxxy
67 -0.758330 1 Lu fxxz 66 0.645573 1 Lu fxxy
92 -0.635331 1 Lu fyyz 93 0.535608 1 Lu fyzz
102 0.532616 1 Lu fyyz 94 -0.493951 1 Lu fzzz
Vector 101 Occ=0.000000D+00 E= 3.967003D+00
MO Center= 1.5D+00, 8.8D-08, 4.4D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.471409 2 F s 8 -4.675190 1 Lu s
133 -3.931736 2 F s 26 -3.691971 1 Lu px
7 -3.314896 1 Lu s 6 2.803081 1 Lu s
98 2.678796 1 Lu fxyy 100 2.678795 1 Lu fxzz
47 2.324912 1 Lu dxx 50 2.304930 1 Lu dyy
Vector 102 Occ=0.000000D+00 E= 4.027449D+00
MO Center= -3.1D-02, 1.7D-07, 8.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 17.722027 1 Lu s 7 12.208332 1 Lu s
6 -10.364417 1 Lu s 47 -8.450756 1 Lu dxx
50 -8.427536 1 Lu dyy 52 -8.427535 1 Lu dzz
9 4.978413 1 Lu s 44 -4.221107 1 Lu dyy
46 -4.221107 1 Lu dzz 41 -4.092389 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.140718D+00
MO Center= 1.7D-01, 4.5D-07, 2.3D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.589411 1 Lu s 7 17.995840 1 Lu s
6 -15.104718 1 Lu s 47 -12.324147 1 Lu dxx
50 -12.299915 1 Lu dyy 52 -12.299915 1 Lu dzz
9 7.896319 1 Lu s 41 -6.143235 1 Lu dxx
44 -6.056272 1 Lu dyy 46 -6.056272 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.358570D+00
MO Center= 1.9D+00, 1.2D-08, -9.3D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.308396 2 F py 123 -1.085295 2 F py
24 -0.818678 1 Lu py 131 -0.797259 2 F py
128 -0.775918 2 F pz 124 0.643612 2 F pz
91 0.552808 1 Lu fyyy 93 0.553628 1 Lu fyzz
21 -0.516923 1 Lu py 25 0.485502 1 Lu pz
Vector 105 Occ=0.000000D+00 E= 6.358570D+00
MO Center= 1.9D+00, 1.2D-08, 2.1D-08, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.308396 2 F pz 124 -1.085295 2 F pz
25 -0.818678 1 Lu pz 132 -0.797259 2 F pz
127 0.775918 2 F py 123 -0.643612 2 F py
92 0.553628 1 Lu fyyz 94 0.552808 1 Lu fzzz
22 -0.516924 1 Lu pz 24 -0.485498 1 Lu py
Vector 106 Occ=0.000000D+00 E= 6.460344D+00
MO Center= 1.7D+00, -2.2D-08, -1.1D-08, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.373650 1 Lu px 85 -3.607238 1 Lu fxxx
88 -3.572914 1 Lu fxyy 90 -3.572914 1 Lu fxzz
20 3.504755 1 Lu px 126 1.517618 2 F px
75 -1.486377 1 Lu fxxx 78 -1.445613 1 Lu fxyy
80 -1.445613 1 Lu fxzz 17 -1.204215 1 Lu px
Vector 107 Occ=0.000000D+00 E= 6.915910D+00
MO Center= -2.4D-01, -1.8D-06, 1.7D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -18.957858 1 Lu pz 24 18.785804 1 Lu py
87 12.375725 1 Lu fxxz 92 12.395509 1 Lu fyyz
94 12.379629 1 Lu fzzz 86 -12.263408 1 Lu fxxy
91 -12.267501 1 Lu fyyy 93 -12.282339 1 Lu fyzz
22 -10.087683 1 Lu pz 21 9.996131 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.915912D+00
MO Center= -2.4D-01, -5.5D-06, -5.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.957853 1 Lu py 25 18.785801 1 Lu pz
86 -12.375722 1 Lu fxxy 91 -12.379626 1 Lu fyyy
93 -12.395507 1 Lu fyzz 87 -12.263406 1 Lu fxxz
92 -12.282339 1 Lu fyyz 94 -12.267500 1 Lu fzzz
21 10.087679 1 Lu py 22 9.996129 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.935418D+00
MO Center= -2.8D-02, 6.2D-06, 3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.716648 1 Lu px 85 -16.724917 1 Lu fxxx
88 -16.782382 1 Lu fxyy 90 -16.782382 1 Lu fxzz
20 13.420928 1 Lu px 26 9.383293 1 Lu px
95 -8.599254 1 Lu fxxx 98 -8.577895 1 Lu fxyy
100 -8.577895 1 Lu fxzz 75 -6.448739 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.053033D+00
MO Center= -2.4D-01, 1.6D-06, 7.9D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.649067 1 Lu dyz 109 -4.839468 1 Lu gxxyz
116 -4.833809 1 Lu gyyyz 118 -4.833809 1 Lu gyzzz
45 -4.777698 1 Lu dyz 57 1.751011 1 Lu dyz
39 1.532053 1 Lu dyz 63 -0.334444 1 Lu dyz
50 -0.051207 1 Lu dyy 52 0.051202 1 Lu dzz
Vector 111 Occ=0.000000D+00 E= 7.059432D+00
MO Center= -2.4D-01, 7.7D-06, 8.2D-06, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.503463 1 Lu dxz 48 5.303920 1 Lu dxy
112 3.516593 1 Lu gxyyz 114 3.506701 1 Lu gxzzz
107 3.469808 1 Lu gxxxz 43 3.445934 1 Lu dxz
111 -3.379693 1 Lu gxyyy 113 -3.388677 1 Lu gxyzz
106 -3.344000 1 Lu gxxxy 42 -3.320992 1 Lu dxy
Vector 112 Occ=0.000000D+00 E= 7.059435D+00
MO Center= -2.4D-01, 3.2D-06, -2.6D-06, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.503466 1 Lu dxy 49 5.303939 1 Lu dxz
111 -3.506704 1 Lu gxyyy 113 -3.516594 1 Lu gxyzz
106 -3.469810 1 Lu gxxxy 42 -3.445936 1 Lu dxy
112 -3.388689 1 Lu gxyyz 114 -3.379706 1 Lu gxzzz
107 -3.344013 1 Lu gxxxz 43 -3.321004 1 Lu dxz
Vector 113 Occ=0.000000D+00 E= 7.059904D+00
MO Center= -2.4D-01, -1.1D-05, -5.4D-06, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.807458 1 Lu dyy 52 -3.807458 1 Lu dzz
44 -2.388401 1 Lu dyy 46 2.388399 1 Lu dzz
108 -2.394556 1 Lu gxxyy 110 2.394556 1 Lu gxxzz
115 -2.399242 1 Lu gyyyy 119 2.399241 1 Lu gzzzz
56 0.863350 1 Lu dyy 58 -0.863350 1 Lu dzz
Vector 114 Occ=0.000000D+00 E= 7.171568D+00
MO Center= -2.8D-01, -3.6D-07, -1.9D-07, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 8.021531 1 Lu px 85 -5.133034 1 Lu fxxx
88 -5.119716 1 Lu fxyy 90 -5.119716 1 Lu fxzz
47 3.851928 1 Lu dxx 26 3.701783 1 Lu px
20 3.674630 1 Lu px 98 -3.153674 1 Lu fxyy
100 -3.153674 1 Lu fxzz 95 -3.080869 1 Lu fxxx
Vector 115 Occ=0.000000D+00 E= 8.719635D+00
MO Center= -2.2D-01, 2.9D-08, 1.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.697107 1 Lu s 7 37.110646 1 Lu s
6 -30.968223 1 Lu s 47 -20.280750 1 Lu dxx
50 -20.191095 1 Lu dyy 52 -20.191095 1 Lu dzz
41 -14.402428 1 Lu dxx 44 -14.453166 1 Lu dyy
46 -14.453167 1 Lu dzz 9 6.683530 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.959500D+00
MO Center= 1.9D+00, -1.2D-09, -6.9D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.948196 2 F dyz 147 -0.895808 2 F dyz
79 -0.103047 1 Lu fxyz 69 0.074152 1 Lu fxyz
116 -0.074274 1 Lu gyyyz 118 -0.074274 1 Lu gyzzz
99 0.071068 1 Lu fxyz 51 0.065178 1 Lu dyz
57 0.042758 1 Lu dyz 45 -0.034558 1 Lu dyz
Vector 117 Occ=0.000000D+00 E= 8.959532D+00
MO Center= 1.9D+00, -1.7D-10, -1.5D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974102 2 F dyy 142 -0.974103 2 F dzz
146 -0.447913 2 F dyy 148 0.447913 2 F dzz
78 -0.050899 1 Lu fxyy 80 0.050899 1 Lu fxzz
115 -0.037201 1 Lu gyyyy 119 0.037201 1 Lu gzzzz
68 0.036696 1 Lu fxyy 70 -0.036696 1 Lu fxzz
Vector 118 Occ=0.000000D+00 E= 9.044964D+00
MO Center= 1.9D+00, -3.5D-09, -1.4D-09, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.817482 2 F dxz 145 -0.897085 2 F dxz
138 -0.715131 2 F dxy 144 0.352979 2 F dxy
112 0.242618 1 Lu gxyyz 114 0.242979 1 Lu gxzzz
55 -0.234757 1 Lu dxz 77 0.194590 1 Lu fxxz
28 -0.173482 1 Lu pz 67 -0.165140 1 Lu fxxz
Vector 119 Occ=0.000000D+00 E= 9.044965D+00
MO Center= 1.9D+00, -6.3D-09, -3.6D-09, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.817482 2 F dxy 144 -0.897085 2 F dxy
139 0.715131 2 F dxz 145 -0.352979 2 F dxz
111 0.242979 1 Lu gxyyy 113 0.242618 1 Lu gxyzz
54 -0.234757 1 Lu dxy 76 0.194590 1 Lu fxxy
27 -0.173481 1 Lu py 66 -0.165140 1 Lu fxxy
Vector 120 Occ=0.000000D+00 E= 9.465995D+00
MO Center= 1.8D+00, -2.3D-09, -1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.440946 1 Lu s 7 1.768375 1 Lu s
47 -1.623567 1 Lu dxx 6 -1.419418 1 Lu s
137 1.139541 2 F dxx 129 -1.039357 2 F s
44 -0.786928 1 Lu dyy 46 -0.786928 1 Lu dzz
50 -0.696566 1 Lu dyy 52 -0.696566 1 Lu dzz
Vector 121 Occ=0.000000D+00 E= 1.072479D+01
MO Center= -2.4D-01, 5.2D-08, 2.7D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.282888 1 Lu fxyz 89 -4.375705 1 Lu fxyz
69 -3.370750 1 Lu fxyz 99 1.392968 1 Lu fxyz
78 -0.045740 1 Lu fxyy 80 0.045715 1 Lu fxzz
141 0.044040 2 F dyz 147 -0.040238 2 F dyz
88 0.031850 1 Lu fxyy 90 -0.031843 1 Lu fxzz
Vector 122 Occ=0.000000D+00 E= 1.072930D+01
MO Center= -2.4D-01, -3.9D-09, 1.9D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.043293 1 Lu fyyz 83 -2.396236 1 Lu fyzz
92 -2.179016 1 Lu fyyz 93 1.718498 1 Lu fyzz
72 -1.645732 1 Lu fyyz 73 1.296458 1 Lu fyzz
84 -0.979725 1 Lu fzzz 81 0.769739 1 Lu fyyy
102 0.666608 1 Lu fyyz 94 0.624077 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.072930D+01
MO Center= -2.4D-01, -2.0D-08, -3.2D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.043287 1 Lu fyzz 82 2.396231 1 Lu fyyz
93 -2.179022 1 Lu fyzz 92 -1.718504 1 Lu fyyz
73 -1.645732 1 Lu fyzz 72 -1.296458 1 Lu fyyz
81 -0.979732 1 Lu fyyy 84 -0.769745 1 Lu fzzz
103 0.666605 1 Lu fyzz 91 0.624071 1 Lu fyyy
Vector 124 Occ=0.000000D+00 E= 1.074250D+01
MO Center= -2.4D-01, 7.7D-08, 3.9D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.141927 1 Lu fxyy 80 -3.141925 1 Lu fxzz
88 -2.189414 1 Lu fxyy 90 2.189416 1 Lu fxzz
68 -1.684437 1 Lu fxyy 70 1.684438 1 Lu fxzz
98 0.696119 1 Lu fxyy 100 -0.696119 1 Lu fxzz
79 0.091469 1 Lu fxyz 89 -0.063739 1 Lu fxyz
Vector 125 Occ=0.000000D+00 E= 1.078827D+01
MO Center= -2.3D-01, -2.6D-08, -6.5D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.941157 1 Lu fxxz 76 2.675748 1 Lu fxxy
87 2.081218 1 Lu fxxz 86 -1.893408 1 Lu fxxy
67 1.568047 1 Lu fxxz 66 -1.426546 1 Lu fxxy
84 0.802066 1 Lu fzzz 81 -0.726236 1 Lu fyyy
97 -0.708385 1 Lu fxxz 96 0.644460 1 Lu fxxy
Vector 126 Occ=0.000000D+00 E= 1.078827D+01
MO Center= -2.3D-01, 3.6D-08, 7.0D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.941159 1 Lu fxxy 77 2.675748 1 Lu fxxz
86 -2.081218 1 Lu fxxy 87 -1.893409 1 Lu fxxz
66 -1.568047 1 Lu fxxy 67 -1.426546 1 Lu fxxz
81 -0.802062 1 Lu fyyy 84 -0.726234 1 Lu fzzz
96 0.708384 1 Lu fxxy 97 0.644459 1 Lu fxxz
Vector 127 Occ=0.000000D+00 E= 1.099494D+01
MO Center= -2.0D-01, -1.8D-08, -9.5D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.374503 1 Lu fxyy 80 2.374503 1 Lu fxzz
88 -2.213437 1 Lu fxyy 90 -2.213437 1 Lu fxzz
75 -1.762507 1 Lu fxxx 68 -1.289995 1 Lu fxyy
70 -1.289995 1 Lu fxzz 98 1.007281 1 Lu fxyy
100 1.007281 1 Lu fxzz 85 0.988017 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.336519D+01
MO Center= -2.4D-01, 4.4D-09, 3.3D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 28.808136 1 Lu pz 25 20.919311 1 Lu pz
87 -17.127708 1 Lu fxxz 92 -17.124104 1 Lu fyyz
94 -17.135358 1 Lu fzzz 21 15.213880 1 Lu py
77 -12.371545 1 Lu fxxz 82 -12.381016 1 Lu fyyz
84 -12.366733 1 Lu fzzz 24 11.047709 1 Lu py
Vector 129 Occ=0.000000D+00 E= 1.336519D+01
MO Center= -2.4D-01, 5.0D-09, 8.1D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 28.808133 1 Lu py 24 20.919308 1 Lu py
86 -17.127706 1 Lu fxxy 91 -17.135355 1 Lu fyyy
93 -17.124102 1 Lu fyzz 22 -15.213876 1 Lu pz
76 -12.371543 1 Lu fxxy 81 -12.366732 1 Lu fyyy
83 -12.381014 1 Lu fyzz 25 -11.047704 1 Lu pz
Vector 130 Occ=0.000000D+00 E= 1.340140D+01
MO Center= -2.4D-01, 7.8D-09, 4.0D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.719847 1 Lu px 23 24.128389 1 Lu px
85 -19.674748 1 Lu fxxx 88 -19.681163 1 Lu fxyy
90 -19.681163 1 Lu fxzz 75 -14.089113 1 Lu fxxx
78 -14.080178 1 Lu fxyy 80 -14.080179 1 Lu fxzz
17 -11.037231 1 Lu px 26 6.662173 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.015132D+01
MO Center= -2.4D-01, 3.0D-08, 1.5D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.344661 1 Lu s 7 32.028132 1 Lu s
41 -15.210212 1 Lu dxx 44 -15.219662 1 Lu dyy
46 -15.219662 1 Lu dzz 47 -15.069646 1 Lu dxx
50 -15.045755 1 Lu dyy 52 -15.045755 1 Lu dzz
6 -12.426563 1 Lu s 5 -11.172372 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.271418D+01
MO Center= 1.9D+00, 1.6D-09, 7.9D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.504722 2 F s 129 5.488912 2 F s
137 -3.375042 2 F dxx 140 -3.365270 2 F dyy
142 -3.365270 2 F dzz 146 -2.742320 2 F dyy
148 -2.742320 2 F dzz 133 -2.705805 2 F s
143 -2.715120 2 F dxx 121 -2.130257 2 F s
Vector 133 Occ=0.000000D+00 E= 2.512207D+01
MO Center= -2.4D-01, 5.0D-10, -9.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -24.752077 1 Lu pz 21 22.872023 1 Lu py
25 -11.896180 1 Lu pz 77 11.524211 1 Lu fxxz
82 11.521460 1 Lu fyyz 84 11.522543 1 Lu fzzz
24 10.992601 1 Lu py 87 10.913851 1 Lu fxxz
92 10.915947 1 Lu fyyz 94 10.916189 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.512207D+01
MO Center= -2.4D-01, 1.6D-09, 1.8D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.752076 1 Lu py 22 22.872020 1 Lu pz
24 11.896180 1 Lu py 76 -11.524211 1 Lu fxxy
81 -11.522543 1 Lu fyyy 83 -11.521460 1 Lu fyzz
25 10.992600 1 Lu pz 86 -10.913851 1 Lu fxxy
91 -10.916188 1 Lu fyyy 93 -10.915947 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.515757D+01
MO Center= -2.4D-01, 7.5D-10, 3.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.929447 1 Lu px 23 16.578283 1 Lu px
75 -15.810076 1 Lu fxxx 78 -15.805411 1 Lu fxyy
80 -15.805411 1 Lu fxzz 85 -15.121208 1 Lu fxxx
88 -15.126614 1 Lu fxyy 90 -15.126614 1 Lu fxzz
26 4.231279 1 Lu px 95 -4.193626 1 Lu fxxx
Vector 136 Occ=0.000000D+00 E= 6.444407D+01
MO Center= -2.4D-01, 3.5D-10, 2.7D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 26.604082 1 Lu py 22 17.769574 1 Lu pz
76 -15.647040 1 Lu fxxy 81 -15.646255 1 Lu fyyy
83 -15.645730 1 Lu fyzz 18 14.770689 1 Lu py
66 -14.207447 1 Lu fxxy 71 -14.207705 1 Lu fyyy
73 -14.207964 1 Lu fyzz 24 11.380180 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.444407D+01
MO Center= -2.4D-01, 1.1D-10, -1.3D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 26.604082 1 Lu pz 21 -17.769574 1 Lu py
77 -15.647040 1 Lu fxxz 82 -15.645730 1 Lu fyyz
84 -15.646255 1 Lu fzzz 19 14.770689 1 Lu pz
67 -14.207447 1 Lu fxxz 72 -14.207964 1 Lu fyyz
74 -14.207705 1 Lu fzzz 25 11.380180 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.451219D+01
MO Center= -2.4D-01, 3.8D-10, 2.0D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.225781 1 Lu px 75 -18.943902 1 Lu fxxx
78 -18.940494 1 Lu fxyy 80 -18.940494 1 Lu fxzz
17 17.698906 1 Lu px 65 -17.103758 1 Lu fxxx
68 -17.104758 1 Lu fxyy 70 -17.104758 1 Lu fxzz
23 14.021069 1 Lu px 85 -13.182558 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.099922D+01
MO Center= -2.4D-01, 1.8D-10, 1.1D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300123 1 Lu s 35 -8.058597 1 Lu dxx
38 -8.058516 1 Lu dyy 40 -8.058516 1 Lu dzz
8 3.421653 1 Lu s 5 2.680965 1 Lu s
2 -2.311282 1 Lu s 7 2.263468 1 Lu s
3 2.079054 1 Lu s 41 -1.832464 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.430671D+01
MO Center= 1.9D+00, 3.3D-10, 1.7D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.105415 2 F s 129 4.579362 2 F s
121 -4.155008 2 F s 120 2.750679 2 F s
133 -2.439067 2 F s 146 -2.057090 2 F dyy
148 -2.057090 2 F dzz 137 -2.044131 2 F dxx
140 -2.035075 2 F dyy 142 -2.035075 2 F dzz
Vector 141 Occ=0.000000D+00 E= 1.033181D+02
MO Center= -2.4D-01, -8.3D-12, -1.1D-10, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.928574 1 Lu s 3 -11.332134 1 Lu s
7 10.677024 1 Lu s 5 -9.126031 1 Lu s
4 8.412402 1 Lu s 6 -7.544013 1 Lu s
2 6.418993 1 Lu s 41 -4.946003 1 Lu dxx
44 -4.948368 1 Lu dyy 46 -4.948368 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264899D+02
MO Center= -2.4D-01, -7.5D-10, 2.6D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 12.539990 1 Lu py 15 6.853582 1 Lu py
24 5.410678 1 Lu py 76 -5.376914 1 Lu fxxy
81 -5.376645 1 Lu fyyy 83 -5.376501 1 Lu fyzz
86 -5.061153 1 Lu fxxy 91 -5.061591 1 Lu fyyy
93 -5.061621 1 Lu fyzz 12 4.418750 1 Lu py
Vector 143 Occ=0.000000D+00 E= 1.264899D+02
MO Center= -2.4D-01, -1.7D-10, -5.2D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 12.539990 1 Lu pz 16 6.853582 1 Lu pz
25 5.410678 1 Lu pz 77 -5.376914 1 Lu fxxz
82 -5.376501 1 Lu fyyz 84 -5.376644 1 Lu fzzz
87 -5.061153 1 Lu fxxz 92 -5.061621 1 Lu fyyz
94 -5.061591 1 Lu fzzz 13 4.418750 1 Lu pz
Vector 144 Occ=0.000000D+00 E= 1.265200D+02
MO Center= -2.4D-01, 1.4D-09, 7.0D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.376504 1 Lu px 14 7.241699 1 Lu px
23 5.873693 1 Lu px 75 -5.751121 1 Lu fxxx
78 -5.749675 1 Lu fxyy 80 -5.749675 1 Lu fxzz
85 -5.458704 1 Lu fxxx 88 -5.461014 1 Lu fxyy
90 -5.461014 1 Lu fxzz 11 4.675834 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.541259D+02
MO Center= -2.4D-01, 3.3D-12, 9.4D-12, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.322246 1 Lu s 3 18.950839 1 Lu s
35 -18.181005 1 Lu dxx 38 -18.180920 1 Lu dyy
40 -18.180920 1 Lu dzz 2 -14.813334 1 Lu s
4 -8.170739 1 Lu s 5 7.902004 1 Lu s
8 6.248527 1 Lu s 7 3.536423 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.384540D+02
MO Center= -2.4D-01, 3.4D-10, 1.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.420654 1 Lu s 35 -86.323482 1 Lu dxx
38 -86.322105 1 Lu dyy 40 -86.322105 1 Lu dzz
8 60.536814 1 Lu s 7 41.332268 1 Lu s
2 -34.749782 1 Lu s 3 32.221423 1 Lu s
41 -27.904793 1 Lu dxx 44 -27.911560 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.723054D+02
MO Center= -2.4D-01, 2.3D-10, 1.1D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.125490 1 Lu s 35 -66.468975 1 Lu dxx
38 -66.467739 1 Lu dyy 40 -66.467739 1 Lu dzz
8 52.052526 1 Lu s 7 36.393357 1 Lu s
41 -23.601793 1 Lu dxx 44 -23.607892 1 Lu dyy
46 -23.607892 1 Lu dzz 47 -16.012609 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.533540D+01
MO Center= 1.9D+00, 1.6D-10, 8.6D-11, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550088 2 F s 121 0.467718 2 F s
Vector 2 Occ=1.000000D+00 E=-1.948313D+01
MO Center= -2.4D-01, 1.2D-08, 6.0D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020184 1 Lu s 5 -1.001086 1 Lu s
3 -0.598904 1 Lu s 6 -0.446890 1 Lu s
2 0.207794 1 Lu s 8 0.051338 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.289840D+01
MO Center= -2.4D-01, 2.6D-08, 1.3D-08, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.464582 1 Lu px 17 -0.376629 1 Lu px
11 0.286607 1 Lu px 20 0.031057 1 Lu px
Vector 4 Occ=1.000000D+00 E=-1.288982D+01
MO Center= -2.4D-01, 9.9D-09, -1.4D-08, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.460302 1 Lu pz 19 -0.373516 1 Lu pz
13 0.283898 1 Lu pz 15 0.062973 1 Lu py
18 -0.051100 1 Lu py 12 0.038839 1 Lu py
22 0.030108 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.288982D+01
MO Center= -2.4D-01, -2.0D-08, 8.3D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.460302 1 Lu py 18 -0.373516 1 Lu py
12 0.283898 1 Lu py 16 -0.062973 1 Lu pz
19 0.051100 1 Lu pz 13 -0.038839 1 Lu pz
21 0.030110 1 Lu py
Vector 6 Occ=1.000000D+00 E=-6.213357D+00
MO Center= -2.4D-01, 1.3D-08, 6.9D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835166 1 Lu dxx 38 -0.417500 1 Lu dyy
40 -0.417512 1 Lu dzz 41 0.231772 1 Lu dxx
44 -0.114032 1 Lu dyy 46 -0.114035 1 Lu dzz
47 0.053341 1 Lu dxx
Vector 7 Occ=1.000000D+00 E=-6.211735D+00
MO Center= -2.4D-01, 1.0D-08, 8.1D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.242780 1 Lu dxz 36 0.739738 1 Lu dxy
43 0.343452 1 Lu dxz 42 0.204433 1 Lu dxy
49 0.077146 1 Lu dxz 48 0.045920 1 Lu dxy
Vector 8 Occ=1.000000D+00 E=-6.211735D+00
MO Center= -2.4D-01, 5.9D-09, 7.6D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.242780 1 Lu dxy 37 -0.739738 1 Lu dxz
42 0.343452 1 Lu dxy 43 -0.204433 1 Lu dxz
48 0.077147 1 Lu dxy 49 -0.045920 1 Lu dxz
Vector 9 Occ=1.000000D+00 E=-6.207338D+00
MO Center= -2.4D-01, 2.5D-09, 1.4D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.723039 1 Lu dyy 40 -0.723033 1 Lu dzz
44 0.199909 1 Lu dyy 46 -0.199905 1 Lu dzz
50 0.044720 1 Lu dyy 52 -0.044717 1 Lu dzz
Vector 10 Occ=1.000000D+00 E=-6.202544D+00
MO Center= -2.4D-01, -1.5D-09, -7.1D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.446516 1 Lu dyz 45 0.399204 1 Lu dyz
51 0.089619 1 Lu dyz 116 -0.025668 1 Lu gyyyz
118 -0.025668 1 Lu gyzzz
Vector 11 Occ=1.000000D+00 E=-2.785101D+00
MO Center= -2.5D-01, -4.4D-08, -1.9D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.784441 1 Lu s 5 0.777851 1 Lu s
7 -0.620686 1 Lu s 4 -0.531049 1 Lu s
6 0.333838 1 Lu s 3 0.277180 1 Lu s
2 -0.086648 1 Lu s 117 0.048609 1 Lu gyyzz
108 0.039973 1 Lu gxxyy 110 0.039971 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.588367D+00
MO Center= -1.5D-01, -5.0D-09, -1.9D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.459873 1 Lu px 20 0.422364 1 Lu px
14 0.344443 1 Lu px 11 0.169578 1 Lu px
125 0.104284 2 F s 17 -0.101459 1 Lu px
85 0.086378 1 Lu fxxx 26 0.079225 1 Lu px
129 0.079515 2 F s 88 0.079030 1 Lu fxyy
Vector 13 Occ=1.000000D+00 E=-1.565260D+00
MO Center= -2.5D-01, -2.0D-07, -1.8D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.342582 1 Lu py 25 -0.339436 1 Lu pz
21 0.314150 1 Lu py 22 -0.311273 1 Lu pz
15 0.252208 1 Lu py 16 -0.249886 1 Lu pz
12 0.124268 1 Lu py 13 -0.123124 1 Lu pz
27 0.080878 1 Lu py 28 -0.080134 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.565255D+00
MO Center= -2.5D-01, -3.5D-07, -3.0D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.342591 1 Lu pz 24 0.339425 1 Lu py
22 0.314167 1 Lu pz 21 0.311256 1 Lu py
16 0.252209 1 Lu pz 15 0.249886 1 Lu py
13 0.124269 1 Lu pz 12 0.123124 1 Lu py
28 0.080879 1 Lu pz 27 0.080133 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.374209D+00
MO Center= 1.7D+00, 7.6D-08, 4.1D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.563545 2 F s 129 0.460445 2 F s
121 -0.191048 2 F s 23 -0.137730 1 Lu px
120 -0.124942 2 F s 20 -0.100504 1 Lu px
14 -0.086022 1 Lu px 26 -0.042350 1 Lu px
11 -0.042129 1 Lu px 133 -0.037258 2 F s
Vector 16 Occ=1.000000D+00 E=-8.957595D-01
MO Center= -2.3D-01, -4.4D-07, -2.2D-07, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.017678 1 Lu fxyy 70 1.017827 1 Lu fxzz
65 -0.679499 1 Lu fxxx 78 0.465395 1 Lu fxyy
80 0.465464 1 Lu fxzz 88 0.328890 1 Lu fxyy
90 0.328938 1 Lu fxzz 75 -0.314998 1 Lu fxxx
85 -0.226405 1 Lu fxxx 98 0.124103 1 Lu fxyy
Vector 17 Occ=1.000000D+00 E=-8.952878D-01
MO Center= -2.4D-01, -9.6D-08, -2.6D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.348280 1 Lu fxxy 67 -0.934322 1 Lu fxxz
76 0.619689 1 Lu fxxy 86 0.439045 1 Lu fxxy
77 -0.429432 1 Lu fxxz 71 -0.411241 1 Lu fyyy
87 -0.304252 1 Lu fxxz 74 0.288251 1 Lu fzzz
81 -0.189684 1 Lu fyyy 96 0.170904 1 Lu fxxy
Vector 18 Occ=1.000000D+00 E=-8.952876D-01
MO Center= -2.4D-01, -5.7D-09, 2.1D-07, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.348272 1 Lu fxxz 66 0.934314 1 Lu fxxy
77 0.619690 1 Lu fxxz 87 0.439049 1 Lu fxxz
76 0.429424 1 Lu fxxy 74 -0.411255 1 Lu fzzz
86 0.304244 1 Lu fxxy 71 -0.288264 1 Lu fyyy
84 -0.189684 1 Lu fzzz 97 0.170905 1 Lu fxxz
Vector 19 Occ=1.000000D+00 E=-8.941907D-01
MO Center= -2.4D-01, 6.7D-08, 3.3D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.316662 1 Lu fxyy 70 -1.316546 1 Lu fxzz
78 0.605915 1 Lu fxyy 80 -0.605865 1 Lu fxzz
88 0.429900 1 Lu fxyy 90 -0.429866 1 Lu fxzz
98 0.169251 1 Lu fxyy 100 -0.169239 1 Lu fxzz
69 0.038148 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-8.901286D-01
MO Center= -2.4D-01, -1.7D-08, -3.5D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.635505 1 Lu fxyz 79 1.212124 1 Lu fxyz
89 0.858460 1 Lu fxyz 99 0.333165 1 Lu fxyz
Vector 21 Occ=1.000000D+00 E=-8.858152D-01
MO Center= -2.4D-01, 1.1D-07, 4.5D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.196295 1 Lu fyzz 72 1.153070 1 Lu fyyz
83 -0.552099 1 Lu fyzz 82 0.532064 1 Lu fyyz
93 -0.392173 1 Lu fyzz 92 0.377825 1 Lu fyyz
71 0.328213 1 Lu fyyy 74 -0.320045 1 Lu fzzz
66 0.212027 1 Lu fxxy 67 -0.193269 1 Lu fxxz
Vector 22 Occ=1.000000D+00 E=-8.858151D-01
MO Center= -2.4D-01, 1.3D-07, 8.0D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.196301 1 Lu fyyz 73 1.153073 1 Lu fyzz
82 0.552104 1 Lu fyyz 83 0.532063 1 Lu fyzz
92 0.392178 1 Lu fyyz 93 0.377823 1 Lu fyzz
74 -0.328195 1 Lu fzzz 71 -0.320035 1 Lu fyyy
67 -0.212084 1 Lu fxxz 66 -0.193305 1 Lu fxxy
Vector 23 Occ=1.000000D+00 E=-6.290194D-01
MO Center= 1.7D+00, 2.6D-07, 1.3D-07, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.421976 2 F px 130 0.386999 2 F px
122 0.291900 2 F px 9 -0.142813 1 Lu s
53 -0.138333 1 Lu dxx 23 0.117962 1 Lu px
133 0.105828 2 F s 125 0.088605 2 F s
5 -0.082240 1 Lu s 8 0.077010 1 Lu s
Vector 24 Occ=1.000000D+00 E=-6.087650D-01
MO Center= 1.8D+00, 5.2D-08, 1.3D-08, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.375609 2 F py 131 0.352644 2 F py
123 0.261319 2 F py 128 -0.216643 2 F pz
132 -0.203399 2 F pz 124 -0.150724 2 F pz
54 0.131204 1 Lu dxy 55 -0.075677 1 Lu dxz
27 0.057590 1 Lu py 48 0.057594 1 Lu dxy
Vector 25 Occ=1.000000D+00 E=-6.087647D-01
MO Center= 1.8D+00, 5.7D-08, 2.6D-08, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.375608 2 F pz 132 0.352646 2 F pz
124 0.261319 2 F pz 127 0.216644 2 F py
131 0.203399 2 F py 123 0.150724 2 F py
55 0.131204 1 Lu dxz 54 0.075675 1 Lu dxy
28 0.057588 1 Lu pz 49 0.057594 1 Lu dxz
Vector 26 Occ=0.000000D+00 E=-3.243826D-01
MO Center= -5.6D-01, -1.6D-05, -9.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.332945 1 Lu s 8 -0.848703 1 Lu s
7 -0.568521 1 Lu s 133 -0.386709 2 F s
26 -0.350784 1 Lu px 6 0.332034 1 Lu s
5 0.217330 1 Lu s 50 0.201315 1 Lu dyy
52 0.201316 1 Lu dzz 53 -0.198354 1 Lu dxx
Vector 27 Occ=0.000000D+00 E=-2.240201D-01
MO Center= -2.5D-01, -8.1D-05, -4.3D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.067241 1 Lu dyz 63 0.721354 1 Lu dyz
51 0.499308 1 Lu dyz 39 -0.331720 1 Lu dyz
116 -0.162691 1 Lu gyyyz 118 -0.162691 1 Lu gyzzz
109 -0.155756 1 Lu gxxyz 45 0.080854 1 Lu dyz
99 -0.078868 1 Lu fxyz 69 0.034482 1 Lu fxyz
Vector 28 Occ=0.000000D+00 E=-2.156944D-01
MO Center= -2.5D-01, -2.7D-04, -1.5D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.473878 1 Lu dyy 58 -0.473929 1 Lu dzz
62 0.347188 1 Lu dyy 64 -0.347258 1 Lu dzz
50 0.237488 1 Lu dyy 52 -0.237520 1 Lu dzz
38 -0.182760 1 Lu dyy 40 0.182779 1 Lu dzz
44 0.061199 1 Lu dyy 46 -0.061209 1 Lu dzz
Vector 29 Occ=0.000000D+00 E=-2.150236D-01
MO Center= -1.2D+00, -3.6D-05, -2.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.451599 1 Lu px 59 -0.448640 1 Lu dxx
53 -0.322132 1 Lu dxx 62 0.213182 1 Lu dyy
64 0.213088 1 Lu dzz 56 0.191652 1 Lu dyy
58 0.191522 1 Lu dzz 32 0.181258 1 Lu px
35 0.139069 1 Lu dxx 47 -0.138072 1 Lu dxx
Vector 30 Occ=0.000000D+00 E=-2.131098D-01
MO Center= -8.9D-01, 1.3D-04, 2.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.677438 1 Lu dxz 28 -0.537258 1 Lu pz
61 0.479050 1 Lu dxz 31 -0.469775 1 Lu pz
49 0.332270 1 Lu dxz 104 0.289230 1 Lu fzzz
102 0.269935 1 Lu fyyz 97 0.253355 1 Lu fxxz
37 -0.249328 1 Lu dxz 54 -0.238285 1 Lu dxy
Vector 31 Occ=0.000000D+00 E=-2.131080D-01
MO Center= -8.9D-01, 2.4D-04, 5.3D-06, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.677461 1 Lu dxy 27 -0.537330 1 Lu py
60 0.479034 1 Lu dxy 30 -0.469764 1 Lu py
48 0.332277 1 Lu dxy 101 0.289263 1 Lu fyyy
103 0.269966 1 Lu fyzz 96 0.253386 1 Lu fxxy
36 -0.249331 1 Lu dxy 55 0.238303 1 Lu dxz
Vector 32 Occ=0.000000D+00 E=-1.654638D-01
MO Center= 3.5D-01, -1.1D-05, -5.5D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.636458 1 Lu dxz 31 0.576565 1 Lu pz
55 0.497362 1 Lu dxz 60 0.324676 1 Lu dxy
30 0.294113 1 Lu py 49 0.294084 1 Lu dxz
54 0.253699 1 Lu dxy 37 -0.236881 1 Lu dxz
34 0.233027 1 Lu pz 136 -0.204137 2 F pz
Vector 33 Occ=0.000000D+00 E=-1.654627D-01
MO Center= 3.5D-01, -1.9D-06, -1.0D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.636428 1 Lu dxy 30 0.576564 1 Lu py
54 0.497347 1 Lu dxy 61 -0.324625 1 Lu dxz
31 -0.294100 1 Lu pz 48 0.294076 1 Lu dxy
55 -0.253704 1 Lu dxz 36 -0.236876 1 Lu dxy
33 0.233043 1 Lu py 135 -0.204131 2 F py
Vector 34 Occ=0.000000D+00 E=-8.604771D-02
MO Center= 1.4D+00, -6.2D-06, -3.3D-06, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.408915 1 Lu s 133 -1.044805 2 F s
32 0.958611 1 Lu px 29 0.441448 1 Lu px
62 -0.411358 1 Lu dyy 64 -0.411359 1 Lu dzz
59 0.311965 1 Lu dxx 56 -0.306194 1 Lu dyy
58 -0.306192 1 Lu dzz 53 0.189546 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.173739D-02
MO Center= -2.2D+00, -1.3D-04, -6.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.211379 1 Lu s 29 1.179398 1 Lu px
62 -1.026721 1 Lu dyy 64 -1.026709 1 Lu dzz
32 -0.790536 1 Lu px 133 -0.718197 2 F s
53 -0.657407 1 Lu dxx 59 -0.624526 1 Lu dxx
26 -0.450109 1 Lu px 56 -0.445687 1 Lu dyy
Vector 36 Occ=0.000000D+00 E=-1.241211D-02
MO Center= -1.4D-01, 6.2D-06, -1.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.227305 1 Lu pz 34 -1.180178 1 Lu pz
30 -1.039122 1 Lu py 33 0.999216 1 Lu py
28 -0.584742 1 Lu pz 27 0.495102 1 Lu py
25 -0.276135 1 Lu pz 102 0.242589 1 Lu fyyz
24 0.233798 1 Lu py 104 0.231383 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-1.240583D-02
MO Center= -1.4D-01, 6.0D-05, 4.7D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.227274 1 Lu py 33 -1.180177 1 Lu py
31 1.039082 1 Lu pz 34 -0.999212 1 Lu pz
27 -0.584720 1 Lu py 28 -0.495040 1 Lu pz
24 -0.276142 1 Lu py 103 0.242584 1 Lu fyzz
25 -0.233795 1 Lu pz 101 0.231377 1 Lu fyyy
Vector 38 Occ=0.000000D+00 E= 2.008799D-02
MO Center= 2.4D-01, 2.5D-05, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.835143 1 Lu px 133 -3.045046 2 F s
59 2.650022 1 Lu dxx 10 -2.475374 1 Lu s
9 1.664692 1 Lu s 26 -1.482311 1 Lu px
134 1.286487 2 F px 32 -1.000886 1 Lu px
98 0.585795 1 Lu fxyy 100 0.585794 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.702685D-02
MO Center= -5.6D-01, 9.1D-06, -3.5D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.670516 1 Lu dxz 60 -1.366409 1 Lu dxy
55 -0.945917 1 Lu dxz 54 0.773717 1 Lu dxy
28 -0.397502 1 Lu pz 49 -0.362319 1 Lu dxz
27 0.325144 1 Lu py 48 0.296360 1 Lu dxy
31 0.271997 1 Lu pz 37 0.242280 1 Lu dxz
Vector 40 Occ=0.000000D+00 E= 5.703332D-02
MO Center= -5.6D-01, 3.1D-05, 2.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.670496 1 Lu dxy 61 1.366393 1 Lu dxz
54 -0.945900 1 Lu dxy 55 -0.773706 1 Lu dxz
27 -0.397690 1 Lu py 48 -0.362317 1 Lu dxy
28 -0.325289 1 Lu pz 49 -0.296360 1 Lu dxz
30 0.272068 1 Lu py 36 0.242282 1 Lu dxy
Vector 41 Occ=0.000000D+00 E= 5.729105D-02
MO Center= -2.4D-01, -2.2D-06, -7.6D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.936085 1 Lu dyy 64 -0.937317 1 Lu dzz
56 -0.605631 1 Lu dyy 58 0.606065 1 Lu dzz
50 -0.237166 1 Lu dyy 52 0.237297 1 Lu dzz
38 0.162757 1 Lu dyy 40 -0.162949 1 Lu dzz
44 -0.053779 1 Lu dyy 46 0.053779 1 Lu dzz
Vector 42 Occ=0.000000D+00 E= 5.892563D-02
MO Center= -2.0D-01, -1.3D-06, 1.4D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.861852 2 F s 59 -1.553251 1 Lu dxx
26 -1.133619 1 Lu px 9 -0.829289 1 Lu s
32 -0.733007 1 Lu px 53 0.691704 1 Lu dxx
134 -0.684057 2 F px 62 0.535278 1 Lu dyy
64 0.533528 1 Lu dzz 98 0.512639 1 Lu fxyy
Vector 43 Occ=0.000000D+00 E= 7.031562D-02
MO Center= -2.4D-01, 1.8D-05, 9.2D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.825461 1 Lu dyz 57 -1.207892 1 Lu dyz
51 -0.489187 1 Lu dyz 39 0.349469 1 Lu dyz
45 -0.125107 1 Lu dyz 116 0.069375 1 Lu gyyyz
118 0.069376 1 Lu gyzzz 109 0.055045 1 Lu gxxyz
99 0.029397 1 Lu fxyz
Vector 44 Occ=0.000000D+00 E= 1.179616D-01
MO Center= -4.2D-01, -2.4D-05, -1.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.578597 1 Lu s 10 4.417209 1 Lu s
59 -3.493025 1 Lu dxx 62 -3.030344 1 Lu dyy
64 -3.030300 1 Lu dzz 56 -1.422905 1 Lu dyy
58 -1.422927 1 Lu dzz 133 1.376315 2 F s
53 -1.327893 1 Lu dxx 129 -0.726075 2 F s
Vector 45 Occ=0.000000D+00 E= 1.855044D-01
MO Center= 1.9D+00, -2.7D-06, 5.2D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.723957 2 F pz 61 -1.298001 1 Lu dxz
135 -0.933186 2 F py 60 0.702610 1 Lu dxy
132 -0.516080 2 F pz 31 -0.506169 1 Lu pz
34 -0.286280 1 Lu pz 131 0.279357 2 F py
30 0.273988 1 Lu py 28 0.252294 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.855052D-01
MO Center= 1.9D+00, -1.3D-04, -6.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.723957 2 F py 60 -1.298011 1 Lu dxy
136 0.933186 2 F pz 61 -0.702623 1 Lu dxz
131 -0.516079 2 F py 30 -0.506161 1 Lu py
33 -0.286288 1 Lu py 132 -0.279356 2 F pz
31 -0.273991 1 Lu pz 27 0.252283 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.861851D-01
MO Center= 2.2D+00, 1.3D-04, 6.2D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.526001 1 Lu s 134 -1.413859 2 F px
62 -1.377578 1 Lu dyy 64 -1.377560 1 Lu dzz
133 -1.198915 2 F s 26 -0.915602 1 Lu px
9 0.727961 1 Lu s 32 0.610998 1 Lu px
129 0.600217 2 F s 53 -0.520654 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.120756D-01
MO Center= 1.3D+00, 5.3D-06, 2.9D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.557427 2 F s 9 -7.609713 1 Lu s
29 -5.509319 1 Lu px 134 -3.991783 2 F px
129 -3.176720 2 F s 59 -2.064962 1 Lu dxx
56 0.855453 1 Lu dyy 58 0.855453 1 Lu dzz
62 0.834041 1 Lu dyy 64 0.834037 1 Lu dzz
Vector 49 Occ=0.000000D+00 E= 3.570748D-01
MO Center= -2.7D-01, 5.7D-06, -9.4D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.118449 1 Lu pz 27 -4.071634 1 Lu py
97 -3.250143 1 Lu fxxz 104 -3.238227 1 Lu fzzz
102 -3.217269 1 Lu fyyz 31 -2.902971 1 Lu pz
96 1.630039 1 Lu fxxy 101 1.623877 1 Lu fyyy
103 1.614114 1 Lu fyzz 30 1.455921 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.570795D-01
MO Center= -2.7D-01, 3.9D-05, 2.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.118420 1 Lu py 28 4.071636 1 Lu pz
96 -3.250124 1 Lu fxxy 101 -3.238206 1 Lu fyyy
103 -3.217247 1 Lu fyzz 30 -2.902971 1 Lu py
97 -1.630038 1 Lu fxxz 104 -1.623871 1 Lu fzzz
102 -1.614108 1 Lu fyyz 31 -1.455931 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.048865D-01
MO Center= -1.7D-01, 4.7D-07, 1.8D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.613354 1 Lu px 29 -4.380794 1 Lu px
95 -3.868509 1 Lu fxxx 98 -3.737795 1 Lu fxyy
100 -3.737794 1 Lu fxzz 133 2.160137 2 F s
88 -1.592068 1 Lu fxyy 90 -1.592068 1 Lu fxzz
85 -1.570650 1 Lu fxxx 59 -1.196726 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.441328D-01
MO Center= -3.2D-01, -1.2D-06, -6.6D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.708475 1 Lu s 53 -4.619420 1 Lu dxx
56 -4.636675 1 Lu dyy 58 -4.636671 1 Lu dzz
59 -4.337404 1 Lu dxx 62 -4.206351 1 Lu dyy
64 -4.206351 1 Lu dzz 10 3.951887 1 Lu s
47 -1.442709 1 Lu dxx 50 -1.447816 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.432177D-01
MO Center= -2.7D-01, 1.2D-06, 6.6D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.262660 1 Lu dyz 109 -1.705572 1 Lu gxxyz
116 -1.675319 1 Lu gyyyz 118 -1.675319 1 Lu gyzzz
63 -1.171059 1 Lu dyz 45 -0.607137 1 Lu dyz
39 0.594029 1 Lu dyz 51 -0.399485 1 Lu dyz
99 -0.379680 1 Lu fxyz 89 0.082496 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 7.898230D-01
MO Center= -2.7D-01, 3.2D-06, 1.7D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.616927 1 Lu dyy 58 -1.617027 1 Lu dzz
108 -0.796275 1 Lu gxxyy 110 0.796241 1 Lu gxxzz
115 -0.795281 1 Lu gyyyy 119 0.795314 1 Lu gzzzz
62 -0.552457 1 Lu dyy 64 0.552443 1 Lu dzz
38 0.296808 1 Lu dyy 40 -0.296818 1 Lu dzz
Vector 55 Occ=0.000000D+00 E= 8.005920D-01
MO Center= -1.4D-01, 4.7D-05, 5.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.487638 1 Lu dxz 54 1.926900 1 Lu dxy
107 -1.212339 1 Lu gxxxz 114 -1.200936 1 Lu gxzzz
112 -1.194275 1 Lu gxyyz 106 -0.939067 1 Lu gxxxy
111 -0.930313 1 Lu gxyyy 113 -0.924838 1 Lu gxyzz
61 -0.906737 1 Lu dxz 60 -0.702354 1 Lu dxy
Vector 56 Occ=0.000000D+00 E= 8.005945D-01
MO Center= -1.4D-01, 2.7D-05, -2.0D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.487621 1 Lu dxy 55 -1.926880 1 Lu dxz
106 -1.212326 1 Lu gxxxy 111 -1.200922 1 Lu gxyyy
113 -1.194264 1 Lu gxyzz 107 0.939052 1 Lu gxxxz
114 0.930296 1 Lu gxzzz 112 0.924828 1 Lu gxyyz
60 -0.906713 1 Lu dxy 61 0.702324 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 8.026968D-01
MO Center= -4.0D-01, -6.5D-05, -3.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.884966 1 Lu dxx 26 1.767149 1 Lu px
56 -1.080425 1 Lu dyy 58 -1.080305 1 Lu dzz
59 -1.044015 1 Lu dxx 95 -1.017205 1 Lu fxxx
9 0.914022 1 Lu s 105 -0.847499 1 Lu gxxxx
117 0.841281 1 Lu gyyzz 129 -0.735958 2 F s
Vector 58 Occ=0.000000D+00 E= 8.468579D-01
MO Center= -2.4D-01, 1.2D-05, 1.5D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.158460 1 Lu fyyz 103 -1.108388 1 Lu fyzz
104 -0.821140 1 Lu fzzz 72 -0.462803 1 Lu fyyz
101 0.425597 1 Lu fyyy 92 -0.357953 1 Lu fyyz
97 -0.250819 1 Lu fxxz 73 0.238501 1 Lu fyzz
28 0.212784 1 Lu pz 55 0.184962 1 Lu dxz
Vector 59 Occ=0.000000D+00 E= 8.468580D-01
MO Center= -2.4D-01, 1.4D-05, -1.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.158419 1 Lu fyzz 102 1.108301 1 Lu fyyz
101 -0.821185 1 Lu fyyy 73 -0.462799 1 Lu fyzz
104 -0.425697 1 Lu fzzz 93 -0.357952 1 Lu fyzz
96 -0.250771 1 Lu fxxy 72 -0.238493 1 Lu fyyz
27 0.212830 1 Lu py 54 0.184976 1 Lu dxy
Vector 60 Occ=0.000000D+00 E= 8.477981D-01
MO Center= -1.9D-01, -2.5D-05, -1.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.038197 1 Lu fxyy 100 -2.038200 1 Lu fxzz
68 -0.421371 1 Lu fxyy 70 0.421371 1 Lu fxzz
88 -0.313602 1 Lu fxyy 90 0.313600 1 Lu fxzz
56 0.172975 1 Lu dyy 58 -0.172969 1 Lu dzz
108 -0.119711 1 Lu gxxyy 110 0.119708 1 Lu gxxzz
Vector 61 Occ=0.000000D+00 E= 8.561896D-01
MO Center= -2.0D-01, -3.2D-05, -1.6D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.086894 1 Lu fxyz 69 -0.837592 1 Lu fxyz
89 -0.640722 1 Lu fxyz 57 0.321703 1 Lu dyz
109 -0.234800 1 Lu gxxyz 116 -0.145044 1 Lu gyyyz
118 -0.145043 1 Lu gyzzz 63 -0.108653 1 Lu dyz
79 -0.084597 1 Lu fxyz 147 0.080140 2 F dyz
Vector 62 Occ=0.000000D+00 E= 8.593990D-01
MO Center= -1.3D-01, 7.1D-06, -3.9D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.032835 1 Lu fxxz 96 -1.744887 1 Lu fxxy
55 -0.475810 1 Lu dxz 61 0.459390 1 Lu dxz
54 0.408419 1 Lu dxy 28 -0.403284 1 Lu pz
60 -0.394321 1 Lu dxy 67 -0.383743 1 Lu fxxz
136 -0.357565 2 F pz 27 0.346149 1 Lu py
Vector 63 Occ=0.000000D+00 E= 8.594003D-01
MO Center= -1.3D-01, 1.2D-05, 1.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.032863 1 Lu fxxy 97 1.744923 1 Lu fxxz
54 -0.475756 1 Lu dxy 60 0.459377 1 Lu dxy
55 -0.408348 1 Lu dxz 27 -0.403313 1 Lu py
61 0.394302 1 Lu dxz 66 -0.383745 1 Lu fxxy
135 -0.357568 2 F py 28 -0.346181 1 Lu pz
Vector 64 Occ=0.000000D+00 E= 1.079173D+00
MO Center= 2.8D-01, -7.8D-07, -4.0D-07, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.587882 1 Lu s 133 -3.512025 2 F s
26 -3.002087 1 Lu px 95 2.602273 1 Lu fxxx
29 2.571868 1 Lu px 129 1.897381 2 F s
56 -1.509681 1 Lu dyy 58 -1.509681 1 Lu dzz
23 -1.311827 1 Lu px 134 1.226541 2 F px
Vector 65 Occ=0.000000D+00 E= 1.253327D+00
MO Center= 2.2D+00, 1.4D-06, 7.4D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.125678 2 F s 133 -4.170172 2 F s
26 1.999226 1 Lu px 125 -1.688411 2 F s
95 -1.338937 1 Lu fxxx 98 -1.135911 1 Lu fxyy
100 -1.135911 1 Lu fxzz 29 0.995761 1 Lu px
59 0.971619 1 Lu dxx 130 0.885873 2 F px
Vector 66 Occ=0.000000D+00 E= 1.306091D+00
MO Center= 1.9D-01, 1.1D-06, 1.8D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.091875 1 Lu pz 97 -6.412277 1 Lu fxxz
27 6.117491 1 Lu py 102 -6.142740 1 Lu fyyz
104 -6.078742 1 Lu fzzz 25 4.132612 1 Lu pz
96 -3.886980 1 Lu fxxy 103 -3.725558 1 Lu fyzz
101 -3.684164 1 Lu fyyy 92 -2.977870 1 Lu fyyz
Vector 67 Occ=0.000000D+00 E= 1.306094D+00
MO Center= 1.9D-01, 1.2D-06, -5.7D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.091041 1 Lu py 96 -6.411860 1 Lu fxxy
28 -6.116809 1 Lu pz 103 -6.142198 1 Lu fyzz
101 -6.078225 1 Lu fyyy 24 4.132275 1 Lu py
97 3.886641 1 Lu fxxz 102 3.725101 1 Lu fyyz
104 3.683743 1 Lu fzzz 91 -2.982499 1 Lu fyyy
Vector 68 Occ=0.000000D+00 E= 1.318483D+00
MO Center= 1.4D+00, 2.0D-07, 1.4D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.853729 1 Lu pz 102 -3.639550 1 Lu fyyz
27 3.618712 1 Lu py 104 -3.606322 1 Lu fzzz
97 -2.901927 1 Lu fxxz 103 -2.250957 1 Lu fyzz
101 -2.229051 1 Lu fyyy 25 2.164590 1 Lu pz
96 -1.793921 1 Lu fxxy 87 -1.684886 1 Lu fxxz
Vector 69 Occ=0.000000D+00 E= 1.318484D+00
MO Center= 1.4D+00, 4.0D-08, -2.4D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.855180 1 Lu py 103 -3.640418 1 Lu fyzz
28 -3.619867 1 Lu pz 101 -3.607193 1 Lu fyyy
96 -2.902848 1 Lu fxxy 102 2.251640 1 Lu fyyz
104 2.229745 1 Lu fzzz 24 2.165161 1 Lu py
97 1.794657 1 Lu fxxz 86 -1.685299 1 Lu fxxy
Vector 70 Occ=0.000000D+00 E= 1.341242D+00
MO Center= 5.4D-02, -8.5D-07, -3.9D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.107590 1 Lu px 98 -8.147881 1 Lu fxyy
100 -8.147881 1 Lu fxzz 95 -7.653243 1 Lu fxxx
23 5.032056 1 Lu px 85 -3.733539 1 Lu fxxx
88 -3.735513 1 Lu fxyy 90 -3.735513 1 Lu fxzz
9 2.614637 1 Lu s 29 -1.748000 1 Lu px
Vector 71 Occ=0.000000D+00 E= 1.503788D+00
MO Center= 1.3D+00, 1.9D-07, 9.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.767817 1 Lu px 129 -5.404912 2 F s
133 4.539140 2 F s 98 -4.059979 1 Lu fxyy
100 -4.059980 1 Lu fxzz 29 -3.060184 1 Lu px
95 -2.212419 1 Lu fxxx 130 2.202171 2 F px
134 -2.075877 2 F px 125 1.632174 2 F s
Vector 72 Occ=0.000000D+00 E= 1.651224D+00
MO Center= -2.1D-01, -1.3D-07, -5.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.719962 1 Lu s 8 12.129533 1 Lu s
7 8.235075 1 Lu s 6 -8.007054 1 Lu s
50 -6.620014 1 Lu dyy 52 -6.620015 1 Lu dzz
47 -6.546104 1 Lu dxx 53 -5.728682 1 Lu dxx
56 -5.365008 1 Lu dyy 58 -5.365008 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.951588D+00
MO Center= 1.8D+00, -1.3D-07, -6.5D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.854320 2 F dyy 148 -0.854321 2 F dzz
108 0.454643 1 Lu gxxyy 110 -0.454644 1 Lu gxxzz
98 -0.111701 1 Lu fxyy 100 0.111702 1 Lu fxzz
115 -0.097271 1 Lu gyyyy 119 0.097271 1 Lu gzzzz
88 -0.055178 1 Lu fxyy 90 0.055177 1 Lu fxzz
Vector 74 Occ=0.000000D+00 E= 1.951810D+00
MO Center= 1.8D+00, -1.3D-07, -6.7D-08, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.709438 2 F dyz 109 0.903302 1 Lu gxxyz
99 -0.227527 1 Lu fxyz 116 -0.181780 1 Lu gyyyz
118 -0.181780 1 Lu gyzzz 89 -0.108208 1 Lu fxyz
69 0.089559 1 Lu fxyz 51 0.065224 1 Lu dyz
63 -0.052145 1 Lu dyz 79 0.047315 1 Lu fxyz
Vector 75 Occ=0.000000D+00 E= 1.981838D+00
MO Center= 1.2D+00, -3.2D-08, -1.4D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.174165 1 Lu gxxxz 145 1.123505 2 F dxz
106 1.068763 1 Lu gxxxy 144 -1.022650 2 F dxy
28 0.618597 1 Lu pz 114 0.610235 1 Lu gxzzz
112 0.571936 1 Lu gxyyz 27 -0.563063 1 Lu py
111 -0.554961 1 Lu gxyyy 113 -0.522078 1 Lu gxyzz
Vector 76 Occ=0.000000D+00 E= 1.981839D+00
MO Center= 1.2D+00, -1.3D-08, -1.0D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.174166 1 Lu gxxxy 144 -1.123506 2 F dxy
107 1.068762 1 Lu gxxxz 145 -1.022651 2 F dxz
27 -0.618598 1 Lu py 111 -0.610233 1 Lu gxyyy
113 -0.571910 1 Lu gxyzz 28 -0.563069 1 Lu pz
114 -0.554960 1 Lu gxzzz 112 -0.522047 1 Lu gxyyz
Vector 77 Occ=0.000000D+00 E= 2.154331D+00
MO Center= 4.6D-01, -1.3D-07, -6.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.745817 1 Lu px 95 -1.738548 1 Lu fxxx
23 1.701388 1 Lu px 133 1.708907 2 F s
108 -1.524848 1 Lu gxxyy 110 -1.524851 1 Lu gxxzz
105 1.346304 1 Lu gxxxx 29 -1.250548 1 Lu px
53 -1.042512 1 Lu dxx 98 -1.028277 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.374310D+00
MO Center= -2.3D-01, 5.1D-06, 2.9D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.427164 1 Lu gxyzz 112 4.354537 1 Lu gxyyz
111 -1.534399 1 Lu gxyyy 114 -1.512671 1 Lu gxzzz
28 0.028501 1 Lu pz 27 0.027300 1 Lu py
Vector 79 Occ=0.000000D+00 E= 2.374310D+00
MO Center= -2.3D-01, 4.8D-06, 2.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.427202 1 Lu gxyyz 113 -4.354576 1 Lu gxyzz
114 -1.534363 1 Lu gxzzz 111 1.512634 1 Lu gxyyy
27 -0.028487 1 Lu py 28 0.027274 1 Lu pz
Vector 80 Occ=0.000000D+00 E= 2.376570D+00
MO Center= -2.4D-01, -3.4D-06, -1.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.419921 1 Lu gyyzz 115 -0.746161 1 Lu gyyyy
119 -0.746181 1 Lu gzzzz 8 0.464602 1 Lu s
47 -0.176581 1 Lu dxx 9 0.153598 1 Lu s
50 -0.133153 1 Lu dyy 52 -0.133153 1 Lu dzz
6 -0.098269 1 Lu s 53 -0.098288 1 Lu dxx
Vector 81 Occ=0.000000D+00 E= 2.379180D+00
MO Center= -1.7D-01, -2.3D-06, -1.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.333510 1 Lu gxxyy 110 -3.333508 1 Lu gxxzz
115 -0.540280 1 Lu gyyyy 119 0.540214 1 Lu gzzzz
146 -0.134994 2 F dyy 148 0.134994 2 F dzz
109 0.096107 1 Lu gxxyz 98 0.038053 1 Lu fxyy
100 -0.038047 1 Lu fxzz
Vector 82 Occ=0.000000D+00 E= 2.380373D+00
MO Center= -2.4D-01, -1.6D-06, -8.1D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.956845 1 Lu gyyyz 118 -2.956821 1 Lu gyzzz
117 0.125869 1 Lu gyyzz
Vector 83 Occ=0.000000D+00 E= 2.387746D+00
MO Center= -1.7D-01, -8.5D-07, -4.4D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.705173 1 Lu gxxyz 116 -1.043950 1 Lu gyyyz
118 -1.043951 1 Lu gyzzz 147 -0.265266 2 F dyz
99 0.076386 1 Lu fxyz 51 -0.071154 1 Lu dyz
108 -0.048358 1 Lu gxxyy 110 0.048319 1 Lu gxxzz
Vector 84 Occ=0.000000D+00 E= 2.542747D+00
MO Center= 2.8D-01, -2.3D-07, -1.2D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -2.299532 1 Lu gxxxz 106 2.179268 1 Lu gxxxy
112 1.388930 1 Lu gxyyz 113 -1.311822 1 Lu gxyzz
114 1.277644 1 Lu gxzzz 111 -1.212316 1 Lu gxyyy
145 -0.606883 2 F dxz 144 0.575144 2 F dxy
28 -0.462938 1 Lu pz 27 0.438728 1 Lu py
Vector 85 Occ=0.000000D+00 E= 2.542750D+00
MO Center= 2.8D-01, -1.9D-07, -9.5D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.299543 1 Lu gxxxy 107 2.179280 1 Lu gxxxz
113 -1.388983 1 Lu gxyzz 112 -1.311879 1 Lu gxyyz
111 -1.277613 1 Lu gxyyy 114 -1.212283 1 Lu gxzzz
144 0.606880 2 F dxy 145 0.575140 2 F dxz
27 0.462936 1 Lu py 28 0.438723 1 Lu pz
Vector 86 Occ=0.000000D+00 E= 2.782309D+00
MO Center= -4.7D-02, 7.7D-07, 3.9D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.242326 1 Lu gxxyy 110 3.242266 1 Lu gxxzz
53 -2.320790 1 Lu dxx 117 -2.248746 1 Lu gyyzz
26 -2.217125 1 Lu px 47 -2.014235 1 Lu dxx
129 1.468474 2 F s 105 1.424100 1 Lu gxxxx
8 1.315030 1 Lu s 98 1.087026 1 Lu fxyy
Vector 87 Occ=0.000000D+00 E= 2.791160D+00
MO Center= -2.4D-01, 3.1D-07, 1.7D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.366584 1 Lu gyyyz 118 4.366585 1 Lu gyzzz
109 4.240848 1 Lu gxxyz 51 -3.865288 1 Lu dyz
57 -2.588422 1 Lu dyz 39 0.712198 1 Lu dyz
63 0.564906 1 Lu dyz 45 0.202078 1 Lu dyz
147 0.046620 2 F dyz 115 -0.032301 1 Lu gyyyy
Vector 88 Occ=0.000000D+00 E= 2.801921D+00
MO Center= -2.4D-01, 8.2D-07, 4.4D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.185529 1 Lu gyyyy 119 -2.185498 1 Lu gzzzz
108 2.163372 1 Lu gxxyy 110 -2.163466 1 Lu gxxzz
50 -1.919052 1 Lu dyy 52 1.919047 1 Lu dzz
56 -1.327394 1 Lu dyy 58 1.327379 1 Lu dzz
38 0.355300 1 Lu dyy 40 -0.355296 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 2.827930D+00
MO Center= -2.4D-01, -2.2D-07, -1.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.694347 1 Lu gxyyz 114 3.642143 1 Lu gxzzz
107 3.187599 1 Lu gxxxz 49 -2.981290 1 Lu dxz
113 2.925514 1 Lu gxyzz 111 2.881716 1 Lu gxyyy
106 2.522615 1 Lu gxxxy 48 -2.359348 1 Lu dxy
55 -2.199700 1 Lu dxz 54 -1.740808 1 Lu dxy
Vector 90 Occ=0.000000D+00 E= 2.827931D+00
MO Center= -2.4D-01, -5.2D-07, -2.3D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.694319 1 Lu gxyzz 111 3.642149 1 Lu gxyyy
106 3.187609 1 Lu gxxxy 48 -2.981290 1 Lu dxy
112 -2.925477 1 Lu gxyyz 114 -2.881723 1 Lu gxzzz
107 -2.522627 1 Lu gxxxz 49 2.359347 1 Lu dxz
54 -2.199707 1 Lu dxy 55 1.740815 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.091000D+00
MO Center= 4.8D-01, -9.6D-08, -4.9D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.425359 1 Lu px 26 3.895400 1 Lu px
88 -2.845251 1 Lu fxyy 90 -2.845253 1 Lu fxzz
98 -2.751992 1 Lu fxyy 100 -2.751991 1 Lu fxzz
95 -2.319644 1 Lu fxxx 8 -2.192691 1 Lu s
85 -2.146652 1 Lu fxxx 9 -2.077094 1 Lu s
Vector 92 Occ=0.000000D+00 E= 3.300091D+00
MO Center= -2.4D-01, -4.5D-07, -4.6D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.465237 1 Lu pz 24 12.910327 1 Lu py
28 9.117026 1 Lu pz 27 8.137013 1 Lu py
87 -7.600476 1 Lu fxxz 94 -7.516272 1 Lu fzzz
102 -7.462542 1 Lu fyyz 92 -7.394855 1 Lu fyyz
97 -7.386606 1 Lu fxxz 104 -7.416093 1 Lu fzzz
Vector 93 Occ=0.000000D+00 E= 3.300101D+00
MO Center= -2.4D-01, -1.5D-07, 1.4D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.465192 1 Lu py 25 -12.910282 1 Lu pz
27 9.117025 1 Lu py 28 -8.137005 1 Lu pz
86 -7.600437 1 Lu fxxy 91 -7.516235 1 Lu fyyy
103 -7.462533 1 Lu fyzz 93 -7.394840 1 Lu fyzz
96 -7.386603 1 Lu fxxy 101 -7.416089 1 Lu fyyy
Vector 94 Occ=0.000000D+00 E= 3.390868D+00
MO Center= -2.5D-01, 6.5D-08, 3.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.582049 1 Lu px 26 11.933767 1 Lu px
85 -9.784340 1 Lu fxxx 95 -9.792456 1 Lu fxxx
98 -9.821592 1 Lu fxyy 100 -9.821594 1 Lu fxzz
88 -9.201790 1 Lu fxyy 90 -9.201786 1 Lu fxzz
78 -3.196540 1 Lu fxyy 80 -3.196541 1 Lu fxzz
Vector 95 Occ=0.000000D+00 E= 3.551048D+00
MO Center= -2.4D-01, 2.1D-06, 1.4D-06, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.646428 1 Lu fyyz 93 -2.392984 1 Lu fyzz
102 -0.952845 1 Lu fyyz 103 0.843228 1 Lu fyzz
72 -0.728327 1 Lu fyyz 73 0.654659 1 Lu fyzz
104 0.653951 1 Lu fzzz 101 -0.601497 1 Lu fyyy
94 -0.546799 1 Lu fzzz 25 -0.495998 1 Lu pz
Vector 96 Occ=0.000000D+00 E= 3.551049D+00
MO Center= -2.4D-01, 1.8D-06, 6.1D-07, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.646453 1 Lu fyzz 92 2.393010 1 Lu fyyz
103 -0.952807 1 Lu fyzz 102 -0.843186 1 Lu fyyz
73 -0.728325 1 Lu fyzz 72 -0.654656 1 Lu fyyz
101 0.653990 1 Lu fyyy 104 0.601540 1 Lu fzzz
91 -0.546772 1 Lu fyyy 24 -0.496064 1 Lu py
Vector 97 Occ=0.000000D+00 E= 3.551809D+00
MO Center= -2.3D-01, -2.3D-06, -1.2D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.630690 1 Lu fxyy 90 -2.630705 1 Lu fxzz
98 -1.337477 1 Lu fxyy 100 1.337463 1 Lu fxzz
68 -0.804007 1 Lu fxyy 70 0.804007 1 Lu fxzz
78 -0.558329 1 Lu fxyy 80 0.558324 1 Lu fxzz
89 0.080918 1 Lu fxyz 99 -0.041130 1 Lu fxyz
Vector 98 Occ=0.000000D+00 E= 3.552649D+00
MO Center= -2.3D-01, -1.5D-06, -7.9D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.262168 1 Lu fxyz 99 -2.665895 1 Lu fxyz
69 -1.607269 1 Lu fxyz 79 -1.118941 1 Lu fxyz
147 0.075897 2 F dyz 88 -0.040460 1 Lu fxyy
90 0.040468 1 Lu fxzz 116 0.031393 1 Lu gyyyz
118 0.031393 1 Lu gyzzz 57 -0.028786 1 Lu dyz
Vector 99 Occ=0.000000D+00 E= 3.638126D+00
MO Center= -1.9D-01, -1.2D-07, -6.3D-08, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.204997 1 Lu fxxz 86 2.183256 1 Lu fxxy
97 1.476004 1 Lu fxxz 96 -1.461459 1 Lu fxxy
94 0.764996 1 Lu fzzz 91 -0.757119 1 Lu fyyy
92 0.740878 1 Lu fyyz 93 -0.734604 1 Lu fyzz
67 0.712213 1 Lu fxxz 66 -0.705192 1 Lu fxxy
Vector 100 Occ=0.000000D+00 E= 3.638127D+00
MO Center= -1.9D-01, -1.1D-07, -5.6D-08, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.204974 1 Lu fxxy 87 2.183240 1 Lu fxxz
96 -1.476027 1 Lu fxxy 97 -1.461477 1 Lu fxxz
91 -0.765015 1 Lu fyyy 94 -0.757128 1 Lu fzzz
93 -0.740909 1 Lu fyzz 92 -0.734640 1 Lu fyyz
66 -0.712213 1 Lu fxxy 67 -0.705193 1 Lu fxxz
Vector 101 Occ=0.000000D+00 E= 3.959741D+00
MO Center= 1.5D+00, -7.3D-08, -3.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.360240 2 F s 8 6.971290 1 Lu s
7 4.923916 1 Lu s 6 -4.146240 1 Lu s
133 3.860693 2 F s 47 -3.436027 1 Lu dxx
26 3.385696 1 Lu px 50 -3.385732 1 Lu dyy
52 -3.385733 1 Lu dzz 98 -2.446228 1 Lu fxyy
Vector 102 Occ=0.000000D+00 E= 4.006752D+00
MO Center= -1.5D-01, 2.1D-07, 1.1D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.660874 1 Lu s 7 14.991742 1 Lu s
6 -12.669139 1 Lu s 47 -10.357445 1 Lu dxx
50 -10.285625 1 Lu dyy 52 -10.285624 1 Lu dzz
9 6.134586 1 Lu s 44 -5.150189 1 Lu dyy
46 -5.150189 1 Lu dzz 41 -5.050741 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.112199D+00
MO Center= 3.7D-01, -2.6D-07, -1.3D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.566515 1 Lu s 7 15.223155 1 Lu s
6 -12.723890 1 Lu s 47 -10.409140 1 Lu dxx
50 -10.340694 1 Lu dyy 52 -10.340695 1 Lu dzz
9 6.646857 1 Lu s 41 -5.219222 1 Lu dxx
44 -5.092083 1 Lu dyy 46 -5.092083 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.359072D+00
MO Center= 1.9D+00, -1.9D-09, -6.4D-10, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.347977 2 F pz 124 -1.118352 2 F pz
25 -0.996756 1 Lu pz 132 -0.820965 2 F pz
127 -0.703609 2 F py 92 0.673050 1 Lu fyyz
94 0.672633 1 Lu fzzz 22 -0.624574 1 Lu pz
87 0.585200 1 Lu fxxz 123 0.583751 2 F py
Vector 105 Occ=0.000000D+00 E= 6.359072D+00
MO Center= 1.9D+00, 1.5D-08, 7.2D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.347977 2 F py 123 -1.118352 2 F py
24 -0.996758 1 Lu py 131 -0.820965 2 F py
128 0.703609 2 F pz 91 0.672634 1 Lu fyyy
93 0.673052 1 Lu fyzz 21 -0.624576 1 Lu py
86 0.585202 1 Lu fxxy 124 -0.583751 2 F pz
Vector 106 Occ=0.000000D+00 E= 6.459648D+00
MO Center= 1.7D+00, -1.3D-09, -9.1D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.575018 1 Lu px 85 -3.744680 1 Lu fxxx
88 -3.708125 1 Lu fxyy 90 -3.708125 1 Lu fxzz
20 3.623024 1 Lu px 75 -1.540906 1 Lu fxxx
126 1.512984 2 F px 78 -1.502117 1 Lu fxyy
80 -1.502117 1 Lu fxzz 95 -1.282266 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.830428D+00
MO Center= -2.5D-01, 4.4D-07, 5.4D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.639652 1 Lu pz 24 17.755982 1 Lu py
87 -12.894265 1 Lu fxxz 92 -12.901495 1 Lu fyyz
94 -12.896499 1 Lu fzzz 86 -11.657556 1 Lu fxxy
91 -11.659509 1 Lu fyyy 93 -11.664294 1 Lu fyzz
22 10.710038 1 Lu pz 21 9.682823 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.830433D+00
MO Center= -2.5D-01, -1.4D-08, -3.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.639679 1 Lu py 25 -17.756005 1 Lu pz
86 -12.894275 1 Lu fxxy 91 -12.896509 1 Lu fyyy
93 -12.901502 1 Lu fyzz 87 11.657564 1 Lu fxxz
92 11.664298 1 Lu fyyz 94 11.659516 1 Lu fzzz
21 10.710024 1 Lu py 22 -9.682807 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.916797D+00
MO Center= -2.1D-02, 4.6D-07, 2.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.711824 1 Lu px 85 -16.745213 1 Lu fxxx
88 -16.797713 1 Lu fxyy 90 -16.797713 1 Lu fxzz
20 13.490311 1 Lu px 26 9.381069 1 Lu px
95 -8.586448 1 Lu fxxx 98 -8.571183 1 Lu fxyy
100 -8.571183 1 Lu fxzz 75 -6.468856 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.043210D+00
MO Center= -2.4D-01, 6.4D-07, 3.3D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.580339 1 Lu dyz 45 -4.772685 1 Lu dyz
109 -4.752243 1 Lu gxxyz 116 -4.749290 1 Lu gyyyz
118 -4.749290 1 Lu gyzzz 57 1.689476 1 Lu dyz
39 1.543734 1 Lu dyz 63 -0.325049 1 Lu dyz
50 -0.058233 1 Lu dyy 52 0.058257 1 Lu dzz
Vector 111 Occ=0.000000D+00 E= 7.046383D+00
MO Center= -2.4D-01, 1.9D-06, 9.9D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.796289 1 Lu dyy 52 -3.796291 1 Lu dzz
44 -2.387237 1 Lu dyy 46 2.387238 1 Lu dzz
108 -2.384069 1 Lu gxxyy 110 2.384067 1 Lu gxxzz
115 -2.383770 1 Lu gyyyy 119 2.383771 1 Lu gzzzz
56 0.852799 1 Lu dyy 58 -0.852800 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.053344D+00
MO Center= -2.3D-01, -1.3D-06, -9.9D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.553191 1 Lu dxz 112 -4.159892 1 Lu gxyyz
114 -4.161369 1 Lu gxzzz 43 -4.112618 1 Lu dxz
107 -4.123839 1 Lu gxxxz 48 -3.887110 1 Lu dxy
111 2.468356 1 Lu gxyyy 113 2.467538 1 Lu gxyzz
42 2.439453 1 Lu dxy 106 2.446109 1 Lu gxxxy
Vector 113 Occ=0.000000D+00 E= 7.053344D+00
MO Center= -2.3D-01, -2.3D-06, -8.9D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 6.553190 1 Lu dxy 111 -4.161368 1 Lu gxyyy
113 -4.159891 1 Lu gxyzz 42 -4.112618 1 Lu dxy
106 -4.123838 1 Lu gxxxy 49 3.887108 1 Lu dxz
112 -2.467535 1 Lu gxyyz 114 -2.468354 1 Lu gxzzz
43 -2.439452 1 Lu dxz 107 -2.446107 1 Lu gxxxz
Vector 114 Occ=0.000000D+00 E= 7.162742D+00
MO Center= -2.8D-01, 3.5D-07, 1.8D-07, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.673632 1 Lu px 85 -4.910681 1 Lu fxxx
88 -4.898245 1 Lu fxyy 90 -4.898245 1 Lu fxzz
47 3.912031 1 Lu dxx 26 3.566443 1 Lu px
20 3.515442 1 Lu px 98 -3.029407 1 Lu fxyy
100 -3.029407 1 Lu fxzz 95 -2.961285 1 Lu fxxx
Vector 115 Occ=0.000000D+00 E= 8.697596D+00
MO Center= -2.2D-01, -1.8D-07, -9.5D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.680267 1 Lu s 7 37.104117 1 Lu s
6 -30.911772 1 Lu s 47 -20.272979 1 Lu dxx
50 -20.164541 1 Lu dyy 52 -20.164541 1 Lu dzz
41 -14.404863 1 Lu dxx 44 -14.465735 1 Lu dyy
46 -14.465735 1 Lu dzz 9 6.680392 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.960402D+00
MO Center= 1.9D+00, -5.8D-10, -3.1D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974096 2 F dyy 142 -0.974096 2 F dzz
146 -0.447855 2 F dyy 148 0.447855 2 F dzz
78 -0.050738 1 Lu fxyy 80 0.050738 1 Lu fxzz
68 0.036607 1 Lu fxyy 70 -0.036607 1 Lu fxzz
115 -0.036149 1 Lu gyyyy 119 0.036149 1 Lu gzzzz
Vector 117 Occ=0.000000D+00 E= 8.960410D+00
MO Center= 1.9D+00, -3.5D-10, -1.9D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.948198 2 F dyz 147 -0.895709 2 F dyz
79 -0.100803 1 Lu fxyz 69 0.072837 1 Lu fxyz
99 0.071593 1 Lu fxyz 116 -0.070633 1 Lu gyyyz
118 -0.070633 1 Lu gyzzz 51 0.060686 1 Lu dyz
57 0.040578 1 Lu dyz 45 -0.032185 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.045940D+00
MO Center= 1.9D+00, -3.1D-09, -1.7D-09, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.873774 2 F dxz 145 -0.924730 2 F dxz
138 -0.551244 2 F dxy 144 0.272046 2 F dxy
112 0.245643 1 Lu gxyyz 114 0.245651 1 Lu gxzzz
55 -0.239325 1 Lu dxz 77 0.195693 1 Lu fxxz
28 -0.173265 1 Lu pz 67 -0.169491 1 Lu fxxz
Vector 119 Occ=0.000000D+00 E= 9.045941D+00
MO Center= 1.9D+00, -4.3D-09, -2.1D-09, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.873774 2 F dxy 144 -0.924730 2 F dxy
139 0.551244 2 F dxz 145 -0.272046 2 F dxz
111 0.245651 1 Lu gxyyy 113 0.245643 1 Lu gxyzz
54 -0.239325 1 Lu dxy 76 0.195693 1 Lu fxxy
27 -0.173265 1 Lu py 66 -0.169491 1 Lu fxxy
Vector 120 Occ=0.000000D+00 E= 9.467615D+00
MO Center= 1.8D+00, -4.3D-09, -2.3D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.467756 1 Lu s 7 1.787422 1 Lu s
47 -1.635509 1 Lu dxx 6 -1.433325 1 Lu s
137 1.139920 2 F dxx 129 -1.038787 2 F s
44 -0.794391 1 Lu dyy 46 -0.794391 1 Lu dzz
50 -0.707236 1 Lu dyy 52 -0.707236 1 Lu dzz
Vector 121 Occ=0.000000D+00 E= 1.074265D+01
MO Center= -2.4D-01, 1.3D-07, 6.5D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.141554 1 Lu fxyy 80 -3.141554 1 Lu fxzz
88 -2.187147 1 Lu fxyy 90 2.187150 1 Lu fxzz
68 -1.684757 1 Lu fxyy 70 1.684758 1 Lu fxzz
98 0.693907 1 Lu fxyy 100 -0.693906 1 Lu fxzz
79 0.091108 1 Lu fxyz 89 -0.063429 1 Lu fxyz
Vector 122 Occ=0.000000D+00 E= 1.074704D+01
MO Center= -2.4D-01, 5.2D-07, 2.7D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.282765 1 Lu fxyz 89 -4.371608 1 Lu fxyz
69 -3.369524 1 Lu fxyz 99 1.384076 1 Lu fxyz
78 -0.045552 1 Lu fxyy 80 0.045551 1 Lu fxzz
141 0.043344 2 F dyz 147 -0.039790 2 F dyz
88 0.031699 1 Lu fxyy 90 -0.031691 1 Lu fxzz
Vector 123 Occ=0.000000D+00 E= 1.074889D+01
MO Center= -2.4D-01, -2.1D-07, 4.8D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.794631 1 Lu fyyz 83 -2.581781 1 Lu fyzz
92 -1.968535 1 Lu fyyz 93 1.820061 1 Lu fyzz
72 -1.504552 1 Lu fyyz 73 1.390259 1 Lu fyzz
84 -0.970864 1 Lu fzzz 81 0.899137 1 Lu fyyy
94 0.648987 1 Lu fzzz 91 -0.599641 1 Lu fyyy
Vector 124 Occ=0.000000D+00 E= 1.074889D+01
MO Center= -2.4D-01, -4.0D-07, -3.6D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.794626 1 Lu fyzz 82 2.581774 1 Lu fyyz
93 -1.968529 1 Lu fyzz 92 -1.820055 1 Lu fyyz
73 -1.504548 1 Lu fyzz 72 -1.390253 1 Lu fyyz
81 -0.970868 1 Lu fyyy 84 -0.899141 1 Lu fzzz
91 0.648992 1 Lu fyyy 94 0.599646 1 Lu fzzz
Vector 125 Occ=0.000000D+00 E= 1.079481D+01
MO Center= -2.3D-01, -3.7D-08, -1.6D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.131038 1 Lu fxxz 76 -2.454124 1 Lu fxxy
87 -2.213205 1 Lu fxxz 86 1.734721 1 Lu fxxy
67 -1.670476 1 Lu fxxz 66 1.309328 1 Lu fxxy
82 -0.881466 1 Lu fyyz 84 -0.756982 1 Lu fzzz
97 0.758425 1 Lu fxxz 83 0.686587 1 Lu fyzz
Vector 126 Occ=0.000000D+00 E= 1.079481D+01
MO Center= -2.3D-01, -2.5D-08, -1.6D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.131038 1 Lu fxxy 77 2.454122 1 Lu fxxz
86 -2.213202 1 Lu fxxy 87 -1.734719 1 Lu fxxz
66 -1.670476 1 Lu fxxy 67 -1.309327 1 Lu fxxz
83 -0.881490 1 Lu fyzz 81 -0.756973 1 Lu fyyy
96 0.758426 1 Lu fxxy 82 -0.686622 1 Lu fyyz
Vector 127 Occ=0.000000D+00 E= 1.100037D+01
MO Center= -2.0D-01, -3.0D-08, -1.6D-08, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.403386 1 Lu fxyy 80 2.403385 1 Lu fxzz
88 -2.177976 1 Lu fxyy 90 -2.177975 1 Lu fxzz
75 -1.733615 1 Lu fxxx 68 -1.289278 1 Lu fxyy
70 -1.289277 1 Lu fxzz 85 1.018997 1 Lu fxxx
98 1.007476 1 Lu fxyy 100 1.007476 1 Lu fxzz
Vector 128 Occ=0.000000D+00 E= 1.337895D+01
MO Center= -2.4D-01, 1.1D-08, 1.5D-08, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 28.667546 1 Lu pz 25 20.643319 1 Lu pz
87 -16.952514 1 Lu fxxz 92 -16.962692 1 Lu fyyz
94 -16.961430 1 Lu fzzz 21 15.262544 1 Lu py
77 -12.305000 1 Lu fxxz 82 -12.293720 1 Lu fyyz
84 -12.295671 1 Lu fzzz 24 10.990456 1 Lu py
Vector 129 Occ=0.000000D+00 E= 1.337896D+01
MO Center= -2.4D-01, 1.2D-08, -2.9D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 28.667545 1 Lu py 24 20.643330 1 Lu py
86 -16.952520 1 Lu fxxy 91 -16.961435 1 Lu fyyy
93 -16.962696 1 Lu fyzz 22 -15.262548 1 Lu pz
76 -12.304999 1 Lu fxxy 81 -12.295671 1 Lu fyyy
83 -12.293722 1 Lu fyzz 25 -10.990476 1 Lu pz
Vector 130 Occ=0.000000D+00 E= 1.340861D+01
MO Center= -2.4D-01, -2.0D-08, -1.0D-08, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.687485 1 Lu px 23 24.051972 1 Lu px
85 -19.625841 1 Lu fxxx 88 -19.640536 1 Lu fxyy
90 -19.640535 1 Lu fxzz 75 -14.074527 1 Lu fxxx
78 -14.054476 1 Lu fxyy 80 -14.054476 1 Lu fxzz
17 -11.024126 1 Lu px 26 6.634151 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.015231D+01
MO Center= -2.3D-01, -7.6D-10, -2.6D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.194424 1 Lu s 7 31.922439 1 Lu s
41 -15.169951 1 Lu dxx 44 -15.181106 1 Lu dyy
46 -15.181107 1 Lu dzz 47 -15.011040 1 Lu dxx
50 -14.986774 1 Lu dyy 52 -14.986774 1 Lu dzz
6 -12.332254 1 Lu s 5 -11.170843 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.271471D+01
MO Center= 1.9D+00, 1.7D-09, 9.2D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.505100 2 F s 129 5.487297 2 F s
137 -3.374954 2 F dxx 140 -3.365289 2 F dyy
142 -3.365289 2 F dzz 146 -2.742011 2 F dyy
148 -2.742011 2 F dzz 133 -2.705244 2 F s
143 -2.715068 2 F dxx 121 -2.130238 2 F s
Vector 133 Occ=0.000000D+00 E= 2.514126D+01
MO Center= -2.4D-01, -1.7D-09, -6.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 31.532757 1 Lu pz 25 15.114912 1 Lu pz
77 -14.677209 1 Lu fxxz 82 -14.677151 1 Lu fyyz
84 -14.676161 1 Lu fzzz 87 -13.884355 1 Lu fxxz
92 -13.885302 1 Lu fyyz 94 -13.886196 1 Lu fzzz
21 11.835153 1 Lu py 24 5.673060 1 Lu py
Vector 134 Occ=0.000000D+00 E= 2.514126D+01
MO Center= -2.4D-01, -6.1D-09, 2.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 31.532761 1 Lu py 24 15.114917 1 Lu py
76 -14.677211 1 Lu fxxy 81 -14.676163 1 Lu fyyy
83 -14.677153 1 Lu fyzz 86 -13.884359 1 Lu fxxy
91 -13.886199 1 Lu fyyy 93 -13.885306 1 Lu fyzz
22 -11.835158 1 Lu pz 25 -5.673068 1 Lu pz
Vector 135 Occ=0.000000D+00 E= 2.516290D+01
MO Center= -2.4D-01, -6.6D-09, -3.4D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.931294 1 Lu px 23 16.568158 1 Lu px
75 -15.809508 1 Lu fxxx 78 -15.804925 1 Lu fxyy
80 -15.804924 1 Lu fxzz 85 -15.116617 1 Lu fxxx
88 -15.122527 1 Lu fxyy 90 -15.122527 1 Lu fxzz
26 4.227759 1 Lu px 95 -4.189718 1 Lu fxxx
Vector 136 Occ=0.000000D+00 E= 6.445588D+01
MO Center= -2.4D-01, 3.0D-09, 5.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 27.653541 1 Lu pz 77 -16.264685 1 Lu fxxz
82 -16.264316 1 Lu fyyz 84 -16.264162 1 Lu fzzz
21 16.071580 1 Lu py 19 15.361329 1 Lu pz
67 -14.771799 1 Lu fxxz 72 -14.771915 1 Lu fyyz
74 -14.771946 1 Lu fzzz 25 11.817533 1 Lu pz
Vector 137 Occ=0.000000D+00 E= 6.445588D+01
MO Center= -2.4D-01, 3.2D-09, -1.9D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 27.653543 1 Lu py 76 -16.264686 1 Lu fxxy
81 -16.264163 1 Lu fyyy 83 -16.264317 1 Lu fyzz
22 -16.071581 1 Lu pz 18 15.361329 1 Lu py
66 -14.771799 1 Lu fxxy 71 -14.771946 1 Lu fyyy
73 -14.771915 1 Lu fyzz 24 11.817535 1 Lu py
Vector 138 Occ=0.000000D+00 E= 6.451534D+01
MO Center= -2.4D-01, -6.6D-09, -3.4D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.225172 1 Lu px 75 -18.943426 1 Lu fxxx
78 -18.940113 1 Lu fxyy 80 -18.940113 1 Lu fxzz
17 17.699692 1 Lu px 65 -17.103899 1 Lu fxxx
68 -17.104820 1 Lu fxyy 70 -17.104820 1 Lu fxzz
23 14.017241 1 Lu px 85 -13.180421 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.100062D+01
MO Center= -2.4D-01, -2.3D-10, -1.1D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300769 1 Lu s 35 -8.058390 1 Lu dxx
38 -8.058326 1 Lu dyy 40 -8.058326 1 Lu dzz
8 3.419535 1 Lu s 5 2.681048 1 Lu s
2 -2.311241 1 Lu s 7 2.261974 1 Lu s
3 2.078986 1 Lu s 41 -1.831857 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.430605D+01
MO Center= 1.9D+00, 3.9D-10, 2.1D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.105514 2 F s 129 4.578981 2 F s
121 -4.155006 2 F s 120 2.750679 2 F s
133 -2.438907 2 F s 146 -2.057021 2 F dyy
148 -2.057021 2 F dzz 137 -2.044123 2 F dxx
140 -2.035081 2 F dyy 142 -2.035081 2 F dzz
Vector 141 Occ=0.000000D+00 E= 1.033240D+02
MO Center= -2.4D-01, 3.8D-10, 7.1D-11, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.922027 1 Lu s 3 -11.331848 1 Lu s
7 10.672416 1 Lu s 5 -9.125856 1 Lu s
4 8.412285 1 Lu s 6 -7.538603 1 Lu s
2 6.418713 1 Lu s 41 -4.944342 1 Lu dxx
44 -4.946823 1 Lu dyy 46 -4.946823 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264970D+02
MO Center= -2.4D-01, 6.9D-10, 1.4D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.955746 1 Lu pz 16 6.534602 1 Lu pz
21 5.724504 1 Lu py 25 5.155971 1 Lu pz
77 -5.126318 1 Lu fxxz 82 -5.126184 1 Lu fyyz
84 -5.126139 1 Lu fzzz 87 -4.824014 1 Lu fxxz
92 -4.824350 1 Lu fyyz 94 -4.824382 1 Lu fzzz
Vector 143 Occ=0.000000D+00 E= 1.264970D+02
MO Center= -2.4D-01, 8.1D-10, -3.9D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 11.955746 1 Lu py 15 6.534602 1 Lu py
22 -5.724504 1 Lu pz 24 5.155972 1 Lu py
76 -5.126318 1 Lu fxxy 81 -5.126140 1 Lu fyyy
83 -5.126184 1 Lu fyzz 86 -4.824015 1 Lu fxxy
91 -4.824382 1 Lu fyyy 93 -4.824350 1 Lu fyzz
Vector 144 Occ=0.000000D+00 E= 1.265168D+02
MO Center= -2.4D-01, -2.3D-09, -1.2D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.377039 1 Lu px 14 7.241519 1 Lu px
23 5.873123 1 Lu px 75 -5.751420 1 Lu fxxx
78 -5.750014 1 Lu fxyy 80 -5.750014 1 Lu fxzz
85 -5.458502 1 Lu fxxx 88 -5.460842 1 Lu fxyy
90 -5.460842 1 Lu fxzz 11 4.675903 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.541234D+02
MO Center= -2.4D-01, -1.6D-11, 5.8D-13, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.327339 1 Lu s 3 18.951981 1 Lu s
35 -18.183578 1 Lu dxx 38 -18.183499 1 Lu dyy
40 -18.183499 1 Lu dzz 2 -14.814497 1 Lu s
4 -8.171240 1 Lu s 5 7.902776 1 Lu s
8 6.249403 1 Lu s 7 3.536985 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.384549D+02
MO Center= -2.4D-01, -3.3D-10, -2.0D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.428080 1 Lu s 35 -86.326314 1 Lu dxx
38 -86.324939 1 Lu dyy 40 -86.324939 1 Lu dzz
8 60.534859 1 Lu s 7 41.330894 1 Lu s
2 -34.749985 1 Lu s 3 32.221296 1 Lu s
41 -27.904666 1 Lu dxx 44 -27.911408 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.722882D+02
MO Center= -2.4D-01, -1.7D-10, -9.2D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.118900 1 Lu s 35 -66.464572 1 Lu dxx
38 -66.463333 1 Lu dyy 40 -66.463333 1 Lu dzz
8 52.046557 1 Lu s 7 36.389208 1 Lu s
41 -23.599564 1 Lu dxx 44 -23.605656 1 Lu dyy
46 -23.605656 1 Lu dzz 47 -16.010563 1 Lu dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.448988 0.000000 -0.000000 -0.071091 0.000001 0.000000
2 F 3.542019 0.000000 -0.000000 0.071091 -0.000001 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.68 |
----------------------------------------
| WALL | 0.02 | 3.16 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1336.11249017 0.0D+00 0.07109 0.07109 0.00000 0.00000 120.5
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 2.11195 0.07109
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.61D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1225515374 2.07D-01 1.05D-01 113.4
2 -1336.1235955777 7.43D-02 1.23D-02 115.8
3 -1336.1239082060 3.81D-03 1.44D-03 121.5
ga_iter_lsolve: convergence stagnant ... aborting solve
4 -1336.1239102021 3.60D-04 1.24D-04 129.9
Total DFT energy = -1336.123910202058
One electron energy = -2582.690407469491
Coulomb energy = 1221.193196560223
Exchange-Corr. energy = -76.360047830751
Nuclear repulsion energy = 101.733348537961
Numeric. integr. density = 50.999993611844
Total iterative time = 19.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.535042D+01
MO Center= 1.8D+00, 7.9D-11, 4.1D-11, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550088 2 F s 121 0.467652 2 F s
Vector 2 Occ=1.000000D+00 E=-1.947351D+01
MO Center= -1.9D-01, 4.3D-09, 1.7D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020293 1 Lu s 5 -1.001614 1 Lu s
3 -0.599010 1 Lu s 6 -0.448314 1 Lu s
2 0.207873 1 Lu s 8 0.054204 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.288665D+01
MO Center= -1.9D-01, 1.5D-08, 7.2D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.464614 1 Lu px 17 -0.376183 1 Lu px
11 0.286643 1 Lu px 20 0.030941 1 Lu px
Vector 4 Occ=1.000000D+00 E=-1.288188D+01
MO Center= -1.9D-01, -1.1D-09, 5.9D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.331065 1 Lu py 16 -0.326271 1 Lu pz
18 -0.267356 1 Lu py 19 0.263484 1 Lu pz
12 0.204246 1 Lu py 13 -0.201289 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.288187D+01
MO Center= -1.9D-01, -8.7D-09, -1.0D-08, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.331065 1 Lu pz 15 0.326271 1 Lu py
19 -0.267356 1 Lu pz 18 -0.263485 1 Lu py
13 0.204246 1 Lu pz 12 0.201289 1 Lu py
Vector 6 Occ=1.000000D+00 E=-6.207395D+00
MO Center= -1.9D-01, 3.7D-09, 1.9D-09, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.448410 1 Lu dyz 45 0.398767 1 Lu dyz
51 0.084071 1 Lu dyz
Vector 7 Occ=1.000000D+00 E=-6.202998D+00
MO Center= -1.9D-01, 6.2D-09, 3.1D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.834792 1 Lu dxx 38 -0.417648 1 Lu dyy
40 -0.417643 1 Lu dzz 41 0.229476 1 Lu dxx
44 -0.116972 1 Lu dyy 46 -0.116971 1 Lu dzz
47 0.050670 1 Lu dxx 50 -0.026541 1 Lu dyy
52 -0.026540 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.201245D+00
MO Center= -1.9D-01, 4.8D-09, 4.8D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.029884 1 Lu dxy 37 -1.014971 1 Lu dxz
42 0.285085 1 Lu dxy 43 -0.280957 1 Lu dxz
48 0.063544 1 Lu dxy 49 -0.062624 1 Lu dxz
Vector 9 Occ=1.000000D+00 E=-6.201241D+00
MO Center= -1.9D-01, 1.6D-09, -1.6D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.029885 1 Lu dxz 36 1.014972 1 Lu dxy
43 0.285084 1 Lu dxz 42 0.280956 1 Lu dxy
49 0.063543 1 Lu dxz 48 0.062623 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.196612D+00
MO Center= -1.9D-01, -2.7D-09, -1.4D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722773 1 Lu dyy 40 -0.722773 1 Lu dzz
44 0.200109 1 Lu dyy 46 -0.200109 1 Lu dzz
50 0.045107 1 Lu dyy 52 -0.045107 1 Lu dzz
Vector 11 Occ=1.000000D+00 E=-2.781520D+00
MO Center= -2.0D-01, -8.0D-08, -4.1D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.769751 1 Lu s 8 -0.719736 1 Lu s
7 -0.572870 1 Lu s 4 -0.528575 1 Lu s
6 0.305037 1 Lu s 3 0.275798 1 Lu s
2 -0.086348 1 Lu s 108 0.039262 1 Lu gxxyy
110 0.039263 1 Lu gxxzz 117 0.031161 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.590541D+00
MO Center= -2.1D-02, -5.4D-08, -2.8D-08, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.480370 1 Lu px 20 0.418996 1 Lu px
14 0.334050 1 Lu px 11 0.164426 1 Lu px
125 0.151310 2 F s 129 0.114581 2 F s
17 -0.105152 1 Lu px 26 0.079658 1 Lu px
85 0.064510 1 Lu fxxx 95 0.063488 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.579521D+00
MO Center= -2.0D-01, -1.4D-07, -6.7D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.394596 1 Lu py 25 -0.389047 1 Lu pz
21 0.321270 1 Lu py 22 -0.316752 1 Lu pz
15 0.250526 1 Lu py 16 -0.247002 1 Lu pz
12 0.123146 1 Lu py 13 -0.121414 1 Lu pz
27 0.090353 1 Lu py 28 -0.089082 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.579497D+00
MO Center= -2.0D-01, -1.4D-07, -7.6D-08, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.394559 1 Lu pz 24 0.389010 1 Lu py
22 0.321264 1 Lu pz 21 0.316746 1 Lu py
16 0.250524 1 Lu pz 15 0.247000 1 Lu py
13 0.123145 1 Lu pz 12 0.121413 1 Lu py
28 0.090368 1 Lu pz 27 0.089097 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.388763D+00
MO Center= 1.6D+00, 3.6D-08, 1.9D-08, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.553855 2 F s 129 0.451346 2 F s
121 -0.187457 2 F s 23 -0.179685 1 Lu px
20 -0.136210 1 Lu px 120 -0.122476 2 F s
14 -0.118303 1 Lu px 11 -0.057873 1 Lu px
26 -0.047547 1 Lu px 133 -0.042929 2 F s
Vector 16 Occ=1.000000D+00 E=-8.863560D-01
MO Center= -1.8D-01, -1.7D-07, -9.0D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.015610 1 Lu fxyy 70 1.015555 1 Lu fxzz
65 -0.677164 1 Lu fxxx 78 0.463856 1 Lu fxyy
80 0.463831 1 Lu fxzz 88 0.322953 1 Lu fxyy
90 0.322935 1 Lu fxzz 75 -0.315431 1 Lu fxxx
85 -0.232198 1 Lu fxxx 98 0.121010 1 Lu fxyy
Vector 17 Occ=1.000000D+00 E=-8.856951D-01
MO Center= -1.9D-01, -8.2D-08, -7.2D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.181882 1 Lu fxxy 67 -1.164558 1 Lu fxxz
76 0.546956 1 Lu fxxy 77 -0.538939 1 Lu fxxz
86 0.393442 1 Lu fxxy 87 -0.387674 1 Lu fxxz
71 -0.319296 1 Lu fyyy 74 0.315928 1 Lu fzzz
73 -0.224285 1 Lu fyzz 72 0.217061 1 Lu fyyz
Vector 18 Occ=1.000000D+00 E=-8.856899D-01
MO Center= -1.9D-01, -4.0D-08, 1.1D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.181816 1 Lu fxxz 66 1.164492 1 Lu fxxy
77 0.546923 1 Lu fxxz 76 0.538906 1 Lu fxxy
87 0.393412 1 Lu fxxz 86 0.387645 1 Lu fxxy
74 -0.319622 1 Lu fzzz 71 -0.316269 1 Lu fyyy
72 -0.223238 1 Lu fyyz 73 -0.215969 1 Lu fyzz
Vector 19 Occ=1.000000D+00 E=-8.844784D-01
MO Center= -1.9D-01, 4.0D-08, 2.0D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.628579 1 Lu fxyz 79 1.211557 1 Lu fxyz
89 0.860580 1 Lu fxyz 99 0.351661 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-8.840721D-01
MO Center= -1.9D-01, -6.4D-08, -3.2D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.315956 1 Lu fxyy 70 -1.315958 1 Lu fxzz
78 0.605559 1 Lu fxyy 80 -0.605560 1 Lu fxzz
88 0.432333 1 Lu fxyy 90 -0.432334 1 Lu fxzz
98 0.167308 1 Lu fxyy 100 -0.167309 1 Lu fxzz
69 0.035899 1 Lu fxyz
Vector 21 Occ=1.000000D+00 E=-8.819875D-01
MO Center= -1.9D-01, 8.1D-08, 5.2D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.179595 1 Lu fyyz 73 -1.129526 1 Lu fyzz
82 0.545297 1 Lu fyyz 83 -0.522208 1 Lu fyzz
92 0.381765 1 Lu fyyz 74 -0.367458 1 Lu fzzz
93 -0.365350 1 Lu fyzz 71 0.350499 1 Lu fyyy
84 -0.168660 1 Lu fzzz 81 0.160816 1 Lu fyyy
Vector 22 Occ=1.000000D+00 E=-8.819861D-01
MO Center= -1.9D-01, 6.7D-08, 2.3D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.179797 1 Lu fyzz 72 1.129735 1 Lu fyyz
83 0.545389 1 Lu fyzz 82 0.522303 1 Lu fyyz
93 0.381828 1 Lu fyzz 71 -0.367164 1 Lu fyyy
92 0.365415 1 Lu fyyz 74 -0.350202 1 Lu fzzz
81 -0.168527 1 Lu fyyy 84 -0.160682 1 Lu fzzz
Vector 23 Occ=1.000000D+00 E=-6.487679D-01
MO Center= 1.7D+00, 8.9D-08, 4.7D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.428281 2 F px 130 0.381028 2 F px
122 0.294904 2 F px 53 -0.134163 1 Lu dxx
23 0.115016 1 Lu px 9 -0.102092 1 Lu s
133 0.089357 2 F s 68 -0.084818 1 Lu fxyy
70 -0.084818 1 Lu fxzz 125 0.082597 2 F s
Vector 24 Occ=1.000000D+00 E=-6.302420D-01
MO Center= 1.7D+00, 1.2D-08, 1.3D-08, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308999 2 F py 128 -0.304387 2 F pz
131 0.290894 2 F py 132 -0.286553 2 F pz
123 0.214723 2 F py 124 -0.211518 2 F pz
54 0.108786 1 Lu dxy 55 -0.107162 1 Lu dxz
66 -0.064051 1 Lu fxxy 67 0.063095 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-6.302364D-01
MO Center= 1.7D+00, 4.6D-09, -3.7D-09, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.309001 2 F pz 127 0.304389 2 F py
132 0.290895 2 F pz 131 0.286554 2 F py
124 0.214724 2 F pz 123 0.211519 2 F py
55 0.108777 1 Lu dxz 54 0.107154 1 Lu dxy
67 -0.064044 1 Lu fxxz 66 -0.063088 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-3.944234D-01
MO Center= -2.0D-01, 1.3D-05, 6.9D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.970606 1 Lu dyz 51 0.519701 1 Lu dyz
63 0.450538 1 Lu dyz 39 -0.428716 1 Lu dyz
45 0.169325 1 Lu dyz 99 -0.066407 1 Lu fxyz
116 0.058709 1 Lu gyyyz 118 0.058709 1 Lu gyzzz
109 0.041512 1 Lu gxxyz 69 0.028437 1 Lu fxyz
Vector 27 Occ=0.000000D+00 E=-2.978596D-01
MO Center= -6.6D-01, -3.0D-06, -1.0D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.750614 1 Lu s 8 -0.320800 1 Lu s
10 0.311558 1 Lu s 7 -0.237232 1 Lu s
5 0.215553 1 Lu s 29 -0.201737 1 Lu px
4 -0.139616 1 Lu s 53 -0.104962 1 Lu dxx
26 0.097701 1 Lu px 47 -0.096037 1 Lu dxx
Vector 28 Occ=0.000000D+00 E=-1.997890D-01
MO Center= -1.3D+00, -2.0D-04, -1.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.614415 1 Lu dxx 133 -0.588584 2 F s
32 -0.337502 1 Lu px 62 -0.260445 1 Lu dyy
64 -0.260451 1 Lu dzz 53 0.230766 1 Lu dxx
9 0.224121 1 Lu s 134 0.215378 2 F px
10 0.212230 1 Lu s 56 -0.202420 1 Lu dyy
Vector 29 Occ=0.000000D+00 E=-1.987190D-01
MO Center= -9.0D-01, -5.9D-07, -7.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.499276 1 Lu dxz 60 0.464494 1 Lu dxy
55 -0.392807 1 Lu dxz 54 0.365392 1 Lu dxy
31 0.268221 1 Lu pz 30 -0.249506 1 Lu py
34 0.250462 1 Lu pz 33 -0.232976 1 Lu py
49 -0.227320 1 Lu dxz 48 0.211464 1 Lu dxy
Vector 30 Occ=0.000000D+00 E=-1.987048D-01
MO Center= -9.0D-01, 1.2D-04, 1.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.498740 1 Lu dxy 61 0.463894 1 Lu dxz
54 0.393024 1 Lu dxy 55 0.365612 1 Lu dxz
30 -0.268311 1 Lu py 31 -0.249598 1 Lu pz
33 -0.250460 1 Lu py 34 -0.233001 1 Lu pz
48 0.227336 1 Lu dxy 49 0.211472 1 Lu dxz
Vector 31 Occ=0.000000D+00 E=-1.887883D-01
MO Center= -1.9D-01, 5.3D-05, 2.6D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.389325 1 Lu dyy 64 -0.389322 1 Lu dzz
56 0.385542 1 Lu dyy 58 -0.385541 1 Lu dzz
50 0.224552 1 Lu dyy 52 -0.224554 1 Lu dzz
38 -0.189927 1 Lu dyy 40 0.189926 1 Lu dzz
44 0.075251 1 Lu dyy 46 -0.075252 1 Lu dzz
Vector 32 Occ=0.000000D+00 E=-1.443970D-01
MO Center= 2.5D-01, -9.3D-07, -6.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.488054 1 Lu dxz 54 -0.453429 1 Lu dxy
34 0.444616 1 Lu pz 33 -0.413097 1 Lu py
61 0.368625 1 Lu dxz 60 -0.342465 1 Lu dxy
49 0.267736 1 Lu dxz 48 -0.248741 1 Lu dxy
37 -0.213444 1 Lu dxz 36 0.198301 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.443868D-01
MO Center= 2.5D-01, 6.0D-06, 9.7D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.488114 1 Lu dxy 55 0.453515 1 Lu dxz
33 0.444443 1 Lu py 34 0.412919 1 Lu pz
60 0.368780 1 Lu dxy 61 0.342643 1 Lu dxz
48 0.267780 1 Lu dxy 49 0.248798 1 Lu dxz
36 -0.213479 1 Lu dxy 37 -0.198346 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-9.670777D-02
MO Center= -1.5D+00, 4.6D-06, 3.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.770214 1 Lu s 59 -1.365243 1 Lu dxx
62 -1.015024 1 Lu dyy 64 -1.015015 1 Lu dzz
9 -0.700152 1 Lu s 32 -0.521374 1 Lu px
53 -0.486312 1 Lu dxx 133 0.404037 2 F s
56 -0.399806 1 Lu dyy 58 -0.399819 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-8.337795D-02
MO Center= 1.2D+00, -3.9D-06, -2.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.403071 1 Lu s 32 1.238071 1 Lu px
26 0.472226 1 Lu px 62 -0.458106 1 Lu dyy
64 -0.458109 1 Lu dzz 29 -0.443852 1 Lu px
133 -0.435202 2 F s 56 -0.271401 1 Lu dyy
58 -0.271398 1 Lu dzz 95 -0.227816 1 Lu fxxx
Vector 36 Occ=0.000000D+00 E=-3.386954D-02
MO Center= -1.4D-01, -1.4D-06, -9.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.666891 1 Lu pz 28 -1.264603 1 Lu pz
34 -1.219656 1 Lu pz 30 1.151943 1 Lu py
27 -0.874041 1 Lu py 33 -0.842908 1 Lu py
102 0.575249 1 Lu fyyz 104 0.540659 1 Lu fzzz
97 0.520122 1 Lu fxxz 25 -0.451932 1 Lu pz
Vector 37 Occ=0.000000D+00 E=-3.386229D-02
MO Center= -1.4D-01, 2.3D-06, -5.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.666882 1 Lu py 27 -1.264293 1 Lu py
33 -1.219570 1 Lu py 31 -1.151941 1 Lu pz
28 0.873613 1 Lu pz 34 0.842777 1 Lu pz
103 0.574993 1 Lu fyzz 101 0.540451 1 Lu fyyy
96 0.519924 1 Lu fxxy 24 -0.451643 1 Lu py
Vector 38 Occ=0.000000D+00 E= 1.621738D-02
MO Center= -5.0D-01, 3.0D-06, 1.5D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -4.277006 2 F s 29 4.108944 1 Lu px
9 3.371348 1 Lu s 59 2.432129 1 Lu dxx
134 1.655862 2 F px 26 -1.173318 1 Lu px
10 -0.674709 1 Lu s 32 -0.650270 1 Lu px
62 -0.602060 1 Lu dyy 64 -0.602125 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 4.857173D-02
MO Center= -1.9D-01, 2.4D-06, 8.3D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.939624 1 Lu dyy 64 -0.939704 1 Lu dzz
56 -0.647577 1 Lu dyy 58 0.647535 1 Lu dzz
50 -0.254226 1 Lu dyy 52 0.254204 1 Lu dzz
38 0.162564 1 Lu dyy 40 -0.162568 1 Lu dzz
115 0.075286 1 Lu gyyyy 119 -0.075284 1 Lu gzzzz
Vector 40 Occ=0.000000D+00 E= 5.339561D-02
MO Center= -1.9D-01, 1.5D-05, 7.4D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.943144 1 Lu dyz 57 -1.015746 1 Lu dyz
51 -0.415361 1 Lu dyz 39 0.273704 1 Lu dyz
45 -0.092704 1 Lu dyz 116 0.079674 1 Lu gyyyz
118 0.079676 1 Lu gyzzz 109 0.078724 1 Lu gxxyz
Vector 41 Occ=0.000000D+00 E= 5.778681D-02
MO Center= -3.7D-01, -6.8D-06, 4.9D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.583109 1 Lu dxy 61 -1.559455 1 Lu dxz
54 -0.879509 1 Lu dxy 55 0.866369 1 Lu dxz
48 -0.332744 1 Lu dxy 49 0.327773 1 Lu dxz
27 0.249552 1 Lu py 28 -0.245837 1 Lu pz
36 0.209782 1 Lu dxy 135 -0.210517 2 F py
Vector 42 Occ=0.000000D+00 E= 5.792343D-02
MO Center= -3.7D-01, -2.0D-05, -1.8D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.582819 1 Lu dxz 60 1.559179 1 Lu dxy
55 -0.879237 1 Lu dxz 54 -0.866104 1 Lu dxy
49 -0.332693 1 Lu dxz 48 -0.327724 1 Lu dxy
28 0.249222 1 Lu pz 27 0.245484 1 Lu py
37 0.209773 1 Lu dxz 136 -0.210085 2 F pz
Vector 43 Occ=0.000000D+00 E= 6.520443D-02
MO Center= 5.7D-01, 1.4D-05, 7.6D-06, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.742375 1 Lu s 26 1.680550 1 Lu px
9 1.615072 1 Lu s 62 -1.241631 1 Lu dyy
64 -1.241590 1 Lu dzz 29 -1.225510 1 Lu px
53 -1.160240 1 Lu dxx 32 0.907647 1 Lu px
133 -0.870662 2 F s 98 -0.766379 1 Lu fxyy
Vector 44 Occ=0.000000D+00 E= 1.118218D-01
MO Center= -9.3D-01, -7.0D-06, -3.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.288508 1 Lu s 10 4.661642 1 Lu s
59 -3.809880 1 Lu dxx 62 -3.182340 1 Lu dyy
64 -3.182355 1 Lu dzz 56 -1.704457 1 Lu dyy
58 -1.704452 1 Lu dzz 53 -1.385255 1 Lu dxx
133 1.118713 2 F s 26 -1.111968 1 Lu px
Vector 45 Occ=0.000000D+00 E= 1.767946D-01
MO Center= 2.4D+00, -2.8D-06, -1.3D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.745844 1 Lu s 133 -1.505652 2 F s
134 -1.473560 2 F px 26 -1.140350 1 Lu px
62 -0.878448 1 Lu dyy 64 -0.878442 1 Lu dzz
129 0.693352 2 F s 32 0.623929 1 Lu px
98 0.496859 1 Lu fxyy 100 0.496860 1 Lu fxzz
Vector 46 Occ=0.000000D+00 E= 1.877148D-01
MO Center= 1.9D+00, 8.7D-07, -6.6D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.469826 2 F py 136 -1.441667 2 F pz
60 -1.128226 1 Lu dxy 61 1.106615 1 Lu dxz
30 -0.500336 1 Lu py 31 0.490751 1 Lu pz
131 -0.416919 2 F py 132 0.408931 2 F pz
33 -0.195039 1 Lu py 34 0.191301 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.877620D-01
MO Center= 1.9D+00, 2.0D-06, 2.0D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.469877 2 F pz 135 1.441716 2 F py
61 -1.128698 1 Lu dxz 60 -1.107070 1 Lu dxy
31 -0.500390 1 Lu pz 30 -0.490804 1 Lu py
132 -0.416888 2 F pz 131 -0.408901 2 F py
34 -0.195036 1 Lu pz 33 -0.191301 1 Lu py
Vector 48 Occ=0.000000D+00 E= 3.410829D-01
MO Center= 1.2D+00, 4.5D-06, 2.2D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.914854 2 F s 9 -7.770121 1 Lu s
29 -6.432012 1 Lu px 134 -4.306419 2 F px
129 -3.272187 2 F s 59 -2.513233 1 Lu dxx
10 0.605594 1 Lu s 56 0.596492 1 Lu dyy
58 0.596492 1 Lu dzz 26 0.555454 1 Lu px
Vector 49 Occ=0.000000D+00 E= 3.835081D-01
MO Center= -1.5D-01, 2.8D-06, -2.8D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.282116 1 Lu py 28 -6.267227 1 Lu pz
101 -2.529112 1 Lu fyyy 104 2.523924 1 Lu fzzz
96 -2.495541 1 Lu fxxy 97 2.489627 1 Lu fxxz
102 2.467849 1 Lu fyyz 103 -2.476143 1 Lu fyzz
30 -2.216850 1 Lu py 31 2.211597 1 Lu pz
Vector 50 Occ=0.000000D+00 E= 3.835752D-01
MO Center= -1.5D-01, 8.0D-06, 8.0D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.266185 1 Lu py 28 6.281061 1 Lu pz
101 -2.523230 1 Lu fyyy 104 -2.528409 1 Lu fzzz
96 -2.488988 1 Lu fxxy 97 -2.494894 1 Lu fxxz
102 -2.475381 1 Lu fyyz 103 -2.467094 1 Lu fyzz
30 -2.211451 1 Lu py 31 -2.216701 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.329879D-01
MO Center= 9.0D-02, -3.4D-06, -1.7D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.665056 1 Lu px 29 -3.982348 1 Lu px
95 -3.911652 1 Lu fxxx 98 -3.763129 1 Lu fxyy
100 -3.763130 1 Lu fxzz 133 1.806650 2 F s
9 1.678530 1 Lu s 88 -1.644010 1 Lu fxyy
90 -1.644010 1 Lu fxzz 85 -1.627781 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 5.695773D-01
MO Center= -2.7D-01, -1.4D-06, -7.0D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.989319 1 Lu s 53 -4.630299 1 Lu dxx
56 -4.624981 1 Lu dyy 58 -4.624981 1 Lu dzz
62 -4.102404 1 Lu dyy 64 -4.102403 1 Lu dzz
59 -4.047343 1 Lu dxx 10 3.749373 1 Lu s
50 -1.609936 1 Lu dyy 52 -1.609937 1 Lu dzz
Vector 53 Occ=0.000000D+00 E= 8.257431D-01
MO Center= -2.5D-01, 4.7D-06, 2.3D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.223350 1 Lu dyz 109 -1.529055 1 Lu gxxyz
116 -1.505765 1 Lu gyyyz 118 -1.505763 1 Lu gyzzz
63 -1.097892 1 Lu dyz 99 -0.615754 1 Lu fxyz
39 0.577417 1 Lu dyz 45 -0.570938 1 Lu dyz
51 -0.512171 1 Lu dyz 69 0.126737 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 8.337560D-01
MO Center= -4.3D-02, 6.3D-04, -6.1D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.136105 1 Lu dxy 55 -2.108263 1 Lu dxz
106 -1.015595 1 Lu gxxxy 107 1.002353 1 Lu gxxxz
111 -1.006237 1 Lu gxyyy 113 -1.001091 1 Lu gxyzz
114 0.993198 1 Lu gxzzz 112 0.987832 1 Lu gxyyz
60 -0.722650 1 Lu dxy 61 0.713329 1 Lu dxz
Vector 55 Occ=0.000000D+00 E= 8.337786D-01
MO Center= -3.5D-01, 2.1D-03, 3.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.158722 1 Lu dxx 26 1.572086 1 Lu px
105 -0.864797 1 Lu gxxxx 56 -0.848607 1 Lu dyy
58 -0.848849 1 Lu dzz 95 -0.844299 1 Lu fxxx
129 -0.821401 2 F s 59 -0.784978 1 Lu dxx
108 -0.671143 1 Lu gxxyy 110 -0.671028 1 Lu gxxzz
Vector 56 Occ=0.000000D+00 E= 8.337951D-01
MO Center= -4.3D-02, -2.7D-03, -2.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.135864 1 Lu dxz 54 2.108177 1 Lu dxy
107 -1.015439 1 Lu gxxxz 106 -1.002271 1 Lu gxxxy
114 -1.006107 1 Lu gxzzz 112 -1.000914 1 Lu gxyyz
111 -0.993142 1 Lu gxyyy 113 -0.987727 1 Lu gxyzz
61 -0.722768 1 Lu dxz 60 -0.713496 1 Lu dxy
Vector 57 Occ=0.000000D+00 E= 8.388954D-01
MO Center= -1.6D-01, -5.6D-06, -2.2D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.610178 1 Lu dyy 58 -1.610072 1 Lu dzz
115 -0.763581 1 Lu gyyyy 119 0.763534 1 Lu gzzzz
108 -0.755140 1 Lu gxxyy 110 0.755240 1 Lu gxxzz
62 -0.520967 1 Lu dyy 64 0.520916 1 Lu dzz
38 0.295372 1 Lu dyy 40 -0.295354 1 Lu dzz
Vector 58 Occ=0.000000D+00 E= 8.468512D-01
MO Center= -2.5D-01, -3.6D-06, -1.7D-07, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.886659 1 Lu fyyz 103 -1.814605 1 Lu fyzz
54 -0.717171 1 Lu dxy 55 0.711871 1 Lu dxz
96 0.440897 1 Lu fxxy 97 -0.435724 1 Lu fxxz
72 -0.373212 1 Lu fyyz 112 -0.368169 1 Lu gxyyz
113 0.369323 1 Lu gxyzz 73 0.357646 1 Lu fyzz
Vector 59 Occ=0.000000D+00 E= 8.469088D-01
MO Center= -2.5D-01, -5.8D-06, -5.1D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.886460 1 Lu fyzz 102 1.814409 1 Lu fyyz
55 0.717705 1 Lu dxz 54 0.712369 1 Lu dxy
97 -0.440997 1 Lu fxxz 96 -0.435843 1 Lu fxxy
73 -0.373172 1 Lu fyzz 112 -0.369517 1 Lu gxyyz
113 -0.368344 1 Lu gxyzz 72 -0.357605 1 Lu fyyz
Vector 60 Occ=0.000000D+00 E= 8.510214D-01
MO Center= -1.2D-01, -1.1D-05, -5.6D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.023802 1 Lu fxyz 69 -0.851572 1 Lu fxyz
89 -0.588416 1 Lu fxyz 57 0.513088 1 Lu dyz
109 -0.322251 1 Lu gxxyz 116 -0.230596 1 Lu gyyyz
118 -0.230595 1 Lu gyzzz 63 -0.175019 1 Lu dyz
79 -0.110073 1 Lu fxyz 147 0.102448 2 F dyz
Vector 61 Occ=0.000000D+00 E= 8.684471D-01
MO Center= -2.0D-01, 2.9D-06, 1.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.036209 1 Lu fxyy 100 -2.036207 1 Lu fxzz
68 -0.422703 1 Lu fxyy 70 0.422702 1 Lu fxzz
88 -0.306206 1 Lu fxyy 90 0.306208 1 Lu fxzz
56 -0.102543 1 Lu dyy 58 0.102541 1 Lu dzz
99 0.061388 1 Lu fxyz 115 0.050690 1 Lu gyyyy
Vector 62 Occ=0.000000D+00 E= 8.814298D-01
MO Center= -6.5D-02, -1.8D-07, -8.2D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.799701 1 Lu fxxy 97 -1.775377 1 Lu fxxz
27 -0.433864 1 Lu py 28 0.427985 1 Lu pz
102 -0.423798 1 Lu fyyz 104 0.422752 1 Lu fzzz
101 -0.416424 1 Lu fyyy 103 0.393279 1 Lu fyzz
60 0.389706 1 Lu dxy 61 -0.384350 1 Lu dxz
Vector 63 Occ=0.000000D+00 E= 8.814504D-01
MO Center= -6.5D-02, 7.9D-07, 1.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.799722 1 Lu fxxz 96 1.775389 1 Lu fxxy
28 -0.433758 1 Lu pz 27 -0.427872 1 Lu py
101 -0.422795 1 Lu fyyy 103 0.423682 1 Lu fyzz
104 -0.416461 1 Lu fzzz 102 0.393157 1 Lu fyyz
61 0.389492 1 Lu dxz 60 0.384136 1 Lu dxy
Vector 64 Occ=0.000000D+00 E= 1.158628D+00
MO Center= 5.4D-01, -4.3D-07, -2.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -4.693669 2 F s 9 4.353531 1 Lu s
29 2.952486 1 Lu px 26 -2.849177 1 Lu px
129 2.741097 2 F s 95 2.720453 1 Lu fxxx
23 -1.759100 1 Lu px 134 1.294042 2 F px
56 -1.236250 1 Lu dyy 58 -1.236250 1 Lu dzz
Vector 65 Occ=0.000000D+00 E= 1.268412D+00
MO Center= 1.9D+00, 6.3D-07, 3.3D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.228830 2 F s 133 -3.330599 2 F s
26 1.460036 1 Lu px 125 -1.336873 2 F s
95 -1.155975 1 Lu fxxx 130 1.001041 2 F px
59 0.877710 1 Lu dxx 146 -0.659658 2 F dyy
148 -0.659658 2 F dzz 29 0.652844 1 Lu px
Vector 66 Occ=0.000000D+00 E= 1.315806D+00
MO Center= 1.7D+00, 3.0D-07, -3.0D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.252670 2 F py 132 -1.233947 2 F pz
96 -1.062557 1 Lu fxxy 97 1.046665 1 Lu fxxz
135 -0.793636 2 F py 136 0.781774 2 F pz
27 0.672282 1 Lu py 28 -0.662216 1 Lu pz
54 -0.571102 1 Lu dxy 127 -0.570602 2 F py
Vector 67 Occ=0.000000D+00 E= 1.315824D+00
MO Center= 1.7D+00, 8.8D-07, 8.9D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.252692 2 F pz 131 1.233969 2 F py
97 -1.061949 1 Lu fxxz 96 -1.046063 1 Lu fxxy
136 -0.793671 2 F pz 135 -0.781809 2 F py
28 0.671258 1 Lu pz 27 0.661203 1 Lu py
55 -0.571143 1 Lu dxz 128 -0.570603 2 F pz
Vector 68 Occ=0.000000D+00 E= 1.358573D+00
MO Center= 4.1D-01, -3.0D-06, -1.5D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.220903 1 Lu px 98 -7.023568 1 Lu fxyy
100 -7.023569 1 Lu fxzz 95 -6.867730 1 Lu fxxx
23 4.595670 1 Lu px 88 -3.339146 1 Lu fxyy
90 -3.339146 1 Lu fxzz 85 -3.284404 1 Lu fxxx
133 -2.778592 2 F s 9 2.637914 1 Lu s
Vector 69 Occ=0.000000D+00 E= 1.395727D+00
MO Center= -1.6D-01, 6.9D-07, -8.7D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.639878 1 Lu py 28 -9.549625 1 Lu pz
101 -5.790687 1 Lu fyyy 103 -5.751614 1 Lu fyzz
104 5.737042 1 Lu fzzz 96 -5.689335 1 Lu fxxy
102 5.696056 1 Lu fyyz 97 5.636068 1 Lu fxxz
24 3.569478 1 Lu py 25 -3.536062 1 Lu pz
Vector 70 Occ=0.000000D+00 E= 1.395877D+00
MO Center= -1.6D-01, 2.3D-06, 2.3D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.640206 1 Lu pz 27 9.549955 1 Lu py
104 -5.790719 1 Lu fzzz 101 -5.737074 1 Lu fyyy
102 -5.751762 1 Lu fyyz 97 -5.689437 1 Lu fxxz
103 -5.696210 1 Lu fyzz 96 -5.636173 1 Lu fxxy
25 3.569227 1 Lu pz 24 3.535815 1 Lu py
Vector 71 Occ=0.000000D+00 E= 1.511464D+00
MO Center= 9.5D-01, -6.4D-07, -3.3D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.758216 1 Lu px 129 -6.034707 2 F s
98 -5.808747 1 Lu fxyy 100 -5.808747 1 Lu fxzz
133 5.085047 2 F s 95 -3.720718 1 Lu fxxx
29 -3.683424 1 Lu px 130 2.258292 2 F px
134 -2.060195 2 F px 85 -1.723621 1 Lu fxxx
Vector 72 Occ=0.000000D+00 E= 1.712438D+00
MO Center= -2.1D-01, 1.2D-06, 6.0D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.659543 1 Lu s 8 11.271662 1 Lu s
7 7.655384 1 Lu s 6 -7.509090 1 Lu s
47 -6.278397 1 Lu dxx 50 -6.166944 1 Lu dyy
52 -6.166943 1 Lu dzz 53 -5.709475 1 Lu dxx
56 -5.325737 1 Lu dyy 58 -5.325736 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.928826D+00
MO Center= 1.7D+00, -3.7D-08, -1.9D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.691290 2 F dyz 109 1.199704 1 Lu gxxyz
99 -0.306893 1 Lu fxyz 116 -0.234495 1 Lu gyyyz
118 -0.234492 1 Lu gyzzz 89 -0.128804 1 Lu fxyz
69 0.114344 1 Lu fxyz 51 0.087120 1 Lu dyz
57 -0.069771 1 Lu dyz 79 0.058254 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.929628D+00
MO Center= 1.7D+00, -3.3D-08, -1.7D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.845877 2 F dyy 148 -0.845877 2 F dzz
108 0.597886 1 Lu gxxyy 110 -0.597886 1 Lu gxxzz
98 -0.159111 1 Lu fxyy 100 0.159112 1 Lu fxzz
115 -0.110945 1 Lu gyyyy 119 0.110945 1 Lu gzzzz
88 -0.063727 1 Lu fxyy 90 0.063727 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.969541D+00
MO Center= 1.1D+00, -4.4D-08, -1.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.328038 1 Lu gxxxy 107 -1.311227 1 Lu gxxxz
144 -1.037480 2 F dxy 145 1.024347 2 F dxz
113 -0.594063 1 Lu gxyzz 112 0.588207 1 Lu gxyyz
111 -0.557830 1 Lu gxyyy 114 0.550215 1 Lu gxzzz
54 -0.480261 1 Lu dxy 55 0.474182 1 Lu dxz
Vector 76 Occ=0.000000D+00 E= 1.969553D+00
MO Center= 1.1D+00, -6.1D-08, -4.4D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.328007 1 Lu gxxxz 106 1.311197 1 Lu gxxxy
145 -1.037480 2 F dxz 144 -1.024347 2 F dxy
112 -0.594037 1 Lu gxyyz 113 -0.588179 1 Lu gxyzz
114 -0.557867 1 Lu gxzzz 111 -0.550252 1 Lu gxyyy
55 -0.480258 1 Lu dxz 54 -0.474179 1 Lu dxy
Vector 77 Occ=0.000000D+00 E= 2.201246D+00
MO Center= 3.9D-01, -2.8D-08, -1.4D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.712864 1 Lu px 26 2.366773 1 Lu px
95 -2.359182 1 Lu fxxx 9 -1.951326 1 Lu s
108 -1.887490 1 Lu gxxyy 110 -1.887483 1 Lu gxxzz
133 1.625262 2 F s 88 -1.595143 1 Lu fxyy
90 -1.595143 1 Lu fxzz 98 -1.551987 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.363658D+00
MO Center= -1.9D-01, 1.3D-07, 6.8D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.956788 1 Lu gyyyz 118 -2.956778 1 Lu gyzzz
117 0.128582 1 Lu gyyzz
Vector 79 Occ=0.000000D+00 E= 2.369992D+00
MO Center= -1.8D-01, 5.0D-07, 4.0D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.561461 1 Lu gxyzz 112 4.340086 1 Lu gxyyz
111 -1.498975 1 Lu gxyyy 114 -1.425081 1 Lu gxzzz
107 -0.038293 1 Lu gxxxz 106 -0.037954 1 Lu gxxxy
Vector 80 Occ=0.000000D+00 E= 2.370009D+00
MO Center= -1.8D-01, 3.0D-07, 2.5D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.561553 1 Lu gxyyz 113 -4.340180 1 Lu gxyzz
114 -1.498879 1 Lu gxzzz 111 1.424983 1 Lu gxyyy
106 0.038281 1 Lu gxxxy 107 -0.037942 1 Lu gxxxz
Vector 81 Occ=0.000000D+00 E= 2.374537D+00
MO Center= -1.9D-01, -4.1D-07, -2.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.415030 1 Lu gyyzz 115 -0.748844 1 Lu gyyyy
119 -0.748890 1 Lu gzzzz 7 -0.277448 1 Lu s
8 0.122731 1 Lu s 6 0.113660 1 Lu s
116 -0.089014 1 Lu gyyyz 118 0.083417 1 Lu gyzzz
108 -0.082675 1 Lu gxxyy 110 -0.082452 1 Lu gxxzz
Vector 82 Occ=0.000000D+00 E= 2.395586D+00
MO Center= -9.4D-02, -2.4D-09, -1.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.330881 1 Lu gxxyy 110 -3.330883 1 Lu gxxzz
115 -0.517871 1 Lu gyyyy 119 0.517862 1 Lu gzzzz
146 -0.178036 2 F dyy 148 0.178036 2 F dzz
109 0.112866 1 Lu gxxyz 98 0.042727 1 Lu fxyy
100 -0.042728 1 Lu fxzz 50 -0.034264 1 Lu dyy
Vector 83 Occ=0.000000D+00 E= 2.396759D+00
MO Center= -8.8D-02, 7.3D-07, 3.8D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.553365 1 Lu gxxyz 116 -1.140644 1 Lu gyyyz
118 -1.141012 1 Lu gyzzz 147 -0.359747 2 F dyz
99 0.095480 1 Lu fxyz 57 0.056284 1 Lu dyz
108 -0.055849 1 Lu gxxyy 110 0.055769 1 Lu gxxzz
89 0.043187 1 Lu fxyz 69 -0.035684 1 Lu fxyz
Vector 84 Occ=0.000000D+00 E= 2.622897D+00
MO Center= 4.2D-01, -1.4D-07, 1.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.101456 1 Lu gxxxy 107 -2.068419 1 Lu gxxxz
111 -1.393233 1 Lu gxyyy 114 1.372954 1 Lu gxzzz
113 -1.282793 1 Lu gxyzz 112 1.257739 1 Lu gxyyz
144 0.696370 2 F dxy 145 -0.685421 2 F dxz
27 0.543159 1 Lu py 28 -0.534622 1 Lu pz
Vector 85 Occ=0.000000D+00 E= 2.622912D+00
MO Center= 4.2D-01, -3.9D-07, -3.8D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.101380 1 Lu gxxxz 106 2.068343 1 Lu gxxxy
114 -1.393286 1 Lu gxzzz 111 -1.373003 1 Lu gxyyy
112 -1.283008 1 Lu gxyyz 113 -1.257959 1 Lu gxyzz
145 0.696366 2 F dxz 144 0.685417 2 F dxy
28 0.543313 1 Lu pz 27 0.534774 1 Lu py
Vector 86 Occ=0.000000D+00 E= 2.794875D+00
MO Center= -4.5D-02, 6.9D-07, 3.6D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.158002 1 Lu gxxyy 110 3.158032 1 Lu gxxzz
53 -2.380044 1 Lu dxx 117 -2.251587 1 Lu gyyzz
47 -1.976564 1 Lu dxx 23 1.774662 1 Lu px
129 1.601460 2 F s 26 -1.571742 1 Lu px
105 1.448755 1 Lu gxxxx 8 1.198947 1 Lu s
Vector 87 Occ=0.000000D+00 E= 2.835074D+00
MO Center= -1.9D-01, 2.5D-07, 1.2D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.185599 1 Lu gyyyy 119 -2.185584 1 Lu gzzzz
108 2.138913 1 Lu gxxyy 110 -2.138957 1 Lu gxxzz
50 -1.893711 1 Lu dyy 52 1.893712 1 Lu dzz
56 -1.345304 1 Lu dyy 58 1.345295 1 Lu dzz
38 0.356326 1 Lu dyy 40 -0.356324 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.842310D+00
MO Center= -1.9D-01, 1.3D-06, 6.5D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.370077 1 Lu gxxyz 116 4.309337 1 Lu gyyyz
118 4.309354 1 Lu gyzzz 51 -3.722405 1 Lu dyz
57 -2.685429 1 Lu dyz 39 0.725411 1 Lu dyz
63 0.578119 1 Lu dyz 45 0.133721 1 Lu dyz
147 0.052650 2 F dyz 108 -0.037634 1 Lu gxxyy
Vector 89 Occ=0.000000D+00 E= 2.852209D+00
MO Center= -2.0D-01, -1.2D-07, -3.9D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.288355 1 Lu gxyyy 113 3.288912 1 Lu gxyzz
112 -3.243748 1 Lu gxyyz 114 -3.243071 1 Lu gxzzz
106 2.917285 1 Lu gxxxy 107 -2.877140 1 Lu gxxxz
48 -2.682867 1 Lu dxy 49 2.645947 1 Lu dxz
54 -2.007838 1 Lu dxy 55 1.980207 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.852244D+00
MO Center= -2.0D-01, -1.6D-07, -1.1D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.288974 1 Lu gxyyz 114 3.288276 1 Lu gxzzz
111 3.242991 1 Lu gxyyy 113 3.243815 1 Lu gxyzz
107 2.917353 1 Lu gxxxz 106 2.877207 1 Lu gxxxy
49 -2.682855 1 Lu dxz 48 -2.645935 1 Lu dxy
55 -2.007852 1 Lu dxz 54 -1.980222 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.255760D+00
MO Center= 6.1D-01, -8.4D-08, -4.3D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.140341 1 Lu px 26 5.115887 1 Lu px
88 -3.834944 1 Lu fxyy 90 -3.834943 1 Lu fxzz
98 -3.653967 1 Lu fxyy 100 -3.653967 1 Lu fxzz
95 -3.081780 1 Lu fxxx 85 -2.982735 1 Lu fxxx
129 -2.465041 2 F s 9 -2.153716 1 Lu s
Vector 92 Occ=0.000000D+00 E= 3.372249D+00
MO Center= -1.9D-01, -2.2D-08, 1.9D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.448801 1 Lu py 25 -13.207504 1 Lu pz
27 8.749663 1 Lu py 28 -8.592675 1 Lu pz
103 -7.122102 1 Lu fyzz 96 -7.070687 1 Lu fxxy
101 -7.060226 1 Lu fyyy 102 6.997127 1 Lu fyyz
86 -6.928957 1 Lu fxxy 91 -6.935129 1 Lu fyyy
Vector 93 Occ=0.000000D+00 E= 3.372285D+00
MO Center= -1.9D-01, -7.5D-08, -7.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.448901 1 Lu pz 24 13.207606 1 Lu py
28 8.750035 1 Lu pz 27 8.593048 1 Lu py
102 -7.122300 1 Lu fyyz 97 -7.070896 1 Lu fxxz
104 -7.060415 1 Lu fzzz 103 -6.997325 1 Lu fyzz
87 -6.929064 1 Lu fxxz 94 -6.935244 1 Lu fzzz
Vector 94 Occ=0.000000D+00 E= 3.415535D+00
MO Center= -2.0D-01, -3.7D-07, -1.9D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.100151 1 Lu px 26 11.787047 1 Lu px
95 -9.775168 1 Lu fxxx 98 -9.658484 1 Lu fxyy
100 -9.658484 1 Lu fxzz 85 -9.494609 1 Lu fxxx
88 -8.938249 1 Lu fxyy 90 -8.938249 1 Lu fxzz
78 -3.069871 1 Lu fxyy 80 -3.069871 1 Lu fxzz
Vector 95 Occ=0.000000D+00 E= 3.565399D+00
MO Center= -1.8D-01, 2.0D-07, 1.0D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.630086 1 Lu fxyy 90 -2.630083 1 Lu fxzz
98 -1.347143 1 Lu fxyy 100 1.347146 1 Lu fxzz
68 -0.804576 1 Lu fxyy 70 0.804576 1 Lu fxzz
78 -0.556334 1 Lu fxyy 80 0.556335 1 Lu fxzz
89 0.067574 1 Lu fxyz 146 0.049234 2 F dyy
Vector 96 Occ=0.000000D+00 E= 3.567038D+00
MO Center= -1.8D-01, 2.3D-06, 1.2D-06, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.264973 1 Lu fxyz 99 -2.708224 1 Lu fxyz
69 -1.603565 1 Lu fxyz 79 -1.116069 1 Lu fxyz
147 0.099303 2 F dyz 88 -0.033745 1 Lu fxyy
90 0.033908 1 Lu fxzz 109 -0.027235 1 Lu gxxyz
Vector 97 Occ=0.000000D+00 E= 3.568227D+00
MO Center= -1.9D-01, -1.8D-06, -1.7D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.533442 1 Lu fyzz 92 2.452220 1 Lu fyyz
103 -0.917141 1 Lu fyzz 102 -0.867116 1 Lu fyyz
73 -0.697981 1 Lu fyzz 72 -0.671414 1 Lu fyyz
101 0.663426 1 Lu fyyy 104 0.654763 1 Lu fzzz
91 -0.556963 1 Lu fyyy 94 -0.523435 1 Lu fzzz
Vector 98 Occ=0.000000D+00 E= 3.568235D+00
MO Center= -1.9D-01, -6.2D-07, 5.1D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.533248 1 Lu fyyz 93 -2.452018 1 Lu fyzz
102 -0.917352 1 Lu fyyz 103 0.867336 1 Lu fyzz
72 -0.697968 1 Lu fyyz 73 0.671401 1 Lu fyzz
104 0.663219 1 Lu fzzz 101 -0.654546 1 Lu fyyy
94 -0.557157 1 Lu fzzz 91 0.523637 1 Lu fyyy
Vector 99 Occ=0.000000D+00 E= 3.680464D+00
MO Center= -1.4D-01, -3.8D-08, -3.1D-09, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.399982 1 Lu fxxz 86 2.382436 1 Lu fxxy
97 -1.349609 1 Lu fxxz 96 -1.339738 1 Lu fxxy
67 -0.703118 1 Lu fxxz 66 -0.697977 1 Lu fxxy
92 -0.637147 1 Lu fyyz 93 -0.636718 1 Lu fyzz
94 -0.543878 1 Lu fzzz 91 -0.538488 1 Lu fyyy
Vector 100 Occ=0.000000D+00 E= 3.680465D+00
MO Center= -1.4D-01, -5.9D-08, -4.7D-08, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.399986 1 Lu fxxy 87 -2.382442 1 Lu fxxz
96 -1.349596 1 Lu fxxy 97 1.339723 1 Lu fxxz
66 -0.703121 1 Lu fxxy 67 0.697980 1 Lu fxxz
92 0.636857 1 Lu fyyz 93 -0.637281 1 Lu fyzz
91 -0.543821 1 Lu fyyy 94 0.538428 1 Lu fzzz
Vector 101 Occ=0.000000D+00 E= 3.974208D+00
MO Center= 1.5D+00, 4.5D-08, 2.3D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.830918 2 F s 8 -4.705640 1 Lu s
133 -4.403668 2 F s 26 -3.546361 1 Lu px
7 -3.295010 1 Lu s 6 2.801189 1 Lu s
98 2.463074 1 Lu fxyy 100 2.463074 1 Lu fxzz
50 2.339044 1 Lu dyy 52 2.339044 1 Lu dzz
Vector 102 Occ=0.000000D+00 E= 4.055423D+00
MO Center= -7.9D-02, 1.9D-07, 1.0D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.883657 1 Lu s 7 15.151499 1 Lu s
6 -12.830885 1 Lu s 50 -10.487883 1 Lu dyy
52 -10.487883 1 Lu dzz 47 -10.372766 1 Lu dxx
9 6.439917 1 Lu s 44 -5.201408 1 Lu dyy
46 -5.201408 1 Lu dzz 41 -5.100533 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.179438D+00
MO Center= 3.0D-01, 2.2D-07, 1.1D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 22.229466 1 Lu s 7 15.723451 1 Lu s
6 -13.157467 1 Lu s 47 -10.859537 1 Lu dxx
50 -10.620090 1 Lu dyy 52 -10.620089 1 Lu dzz
9 6.827611 1 Lu s 41 -5.376208 1 Lu dxx
44 -5.271485 1 Lu dyy 46 -5.271485 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.345234D+00
MO Center= 1.8D+00, 1.9D-09, -4.3D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.085116 2 F py 128 -1.069288 2 F pz
123 -0.898225 2 F py 124 0.885123 2 F pz
24 -0.707753 1 Lu py 25 0.697429 1 Lu pz
131 -0.671665 2 F py 132 0.661868 2 F pz
91 0.480092 1 Lu fyyy 93 0.480896 1 Lu fyzz
Vector 105 Occ=0.000000D+00 E= 6.345239D+00
MO Center= 1.8D+00, 8.9D-09, 9.9D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.085117 2 F pz 127 1.069289 2 F py
124 -0.898225 2 F pz 123 -0.885123 2 F py
25 -0.707714 1 Lu pz 24 -0.697392 1 Lu py
132 -0.671667 2 F pz 131 -0.661870 2 F py
92 0.480873 1 Lu fyyz 94 0.480069 1 Lu fzzz
Vector 106 Occ=0.000000D+00 E= 6.466709D+00
MO Center= 1.7D+00, -4.0D-09, -1.9D-09, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.583592 1 Lu px 126 -1.542331 2 F px
122 1.221586 2 F px 130 1.126388 2 F px
129 -1.116645 2 F s 133 1.051255 2 F s
47 -0.986292 1 Lu dxx 117 -0.901529 1 Lu gyyzz
29 -0.859515 1 Lu px 95 -0.836768 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.907809D+00
MO Center= -1.2D-01, -2.4D-06, -1.2D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 26.745990 1 Lu px 85 -17.453589 1 Lu fxxx
88 -17.481488 1 Lu fxyy 90 -17.481488 1 Lu fxzz
20 14.166744 1 Lu px 26 9.497991 1 Lu px
95 -8.816411 1 Lu fxxx 98 -8.799091 1 Lu fxyy
100 -8.799090 1 Lu fxzz 75 -6.761811 1 Lu fxxx
Vector 108 Occ=0.000000D+00 E= 6.924690D+00
MO Center= -1.8D-01, 4.3D-07, -4.4D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.019866 1 Lu py 25 -18.727048 1 Lu pz
86 -12.415589 1 Lu fxxy 91 -12.422388 1 Lu fyyy
93 -12.437600 1 Lu fyzz 87 12.224447 1 Lu fxxz
92 12.246804 1 Lu fyyz 94 12.230913 1 Lu fzzz
21 10.127964 1 Lu py 22 -9.972041 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.924723D+00
MO Center= -1.8D-01, 1.3D-06, 1.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.019811 1 Lu pz 24 18.726993 1 Lu py
87 -12.415555 1 Lu fxxz 92 -12.437578 1 Lu fyyz
94 -12.422356 1 Lu fzzz 86 -12.224412 1 Lu fxxy
91 -12.230881 1 Lu fyyy 93 -12.246782 1 Lu fyzz
22 10.127917 1 Lu pz 21 9.971994 1 Lu py
Vector 110 Occ=0.000000D+00 E= 7.063811D+00
MO Center= -1.9D-01, 4.1D-07, 2.1D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.648230 1 Lu dyz 109 -4.837507 1 Lu gxxyz
116 -4.833098 1 Lu gyyyz 118 -4.833098 1 Lu gyzzz
45 -4.777749 1 Lu dyz 57 1.750604 1 Lu dyz
39 1.532286 1 Lu dyz 63 -0.334322 1 Lu dyz
50 -0.049930 1 Lu dyy 52 0.050038 1 Lu dzz
Vector 111 Occ=0.000000D+00 E= 7.069090D+00
MO Center= -1.9D-01, -7.9D-08, -3.7D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.434968 1 Lu dxy 49 -5.358810 1 Lu dxz
111 -3.463715 1 Lu gxyyy 113 -3.473156 1 Lu gxyzz
106 -3.422931 1 Lu gxxxy 112 3.424912 1 Lu gxyyz
42 -3.404351 1 Lu dxy 114 3.415038 1 Lu gxzzz
107 3.374967 1 Lu gxxxz 43 3.356648 1 Lu dxz
Vector 112 Occ=0.000000D+00 E= 7.069129D+00
MO Center= -1.9D-01, 3.6D-07, 5.2D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.434981 1 Lu dxz 48 5.358821 1 Lu dxy
112 -3.473162 1 Lu gxyyz 114 -3.463729 1 Lu gxzzz
107 -3.422946 1 Lu gxxxz 113 -3.424917 1 Lu gxyzz
43 -3.404355 1 Lu dxz 111 -3.415051 1 Lu gxyyy
106 -3.374981 1 Lu gxxxy 42 -3.356650 1 Lu dxy
Vector 113 Occ=0.000000D+00 E= 7.069737D+00
MO Center= -1.9D-01, 3.4D-07, 1.7D-07, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.806913 1 Lu dyy 52 -3.806915 1 Lu dzz
44 -2.388427 1 Lu dyy 46 2.388427 1 Lu dzz
108 -2.393447 1 Lu gxxyy 110 2.393446 1 Lu gxxzz
115 -2.398774 1 Lu gyyyy 119 2.398774 1 Lu gzzzz
56 0.863169 1 Lu dyy 58 -0.863170 1 Lu dzz
Vector 114 Occ=0.000000D+00 E= 7.253845D+00
MO Center= -1.3D-01, -1.5D-07, -8.0D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.019827 1 Lu px 47 3.947780 1 Lu dxx
88 -3.801828 1 Lu fxyy 90 -3.801828 1 Lu fxzz
85 -3.737228 1 Lu fxxx 26 3.191799 1 Lu px
41 -3.024546 1 Lu dxx 105 -2.899450 1 Lu gxxxx
117 2.801655 1 Lu gyyzz 50 -2.613757 1 Lu dyy
Vector 115 Occ=0.000000D+00 E= 8.736472D+00
MO Center= -1.8D-01, 2.4D-08, 1.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.868049 1 Lu s 7 37.282140 1 Lu s
6 -31.094129 1 Lu s 47 -20.489384 1 Lu dxx
50 -20.221285 1 Lu dyy 52 -20.221285 1 Lu dzz
44 -14.532291 1 Lu dyy 46 -14.532291 1 Lu dzz
41 -14.392788 1 Lu dxx 9 6.719701 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.945167D+00
MO Center= 1.8D+00, -3.7D-10, -2.0D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.948313 2 F dyz 147 -0.898168 2 F dyz
79 -0.125964 1 Lu fxyz 99 0.098640 1 Lu fxyz
69 0.091805 1 Lu fxyz 116 -0.086247 1 Lu gyyyz
118 -0.086247 1 Lu gyzzz 51 0.065726 1 Lu dyz
109 0.059931 1 Lu gxxyz 57 0.054525 1 Lu dyz
Vector 117 Occ=0.000000D+00 E= 8.945225D+00
MO Center= 1.8D+00, 1.9D-10, 9.6D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974164 2 F dyy 142 -0.974164 2 F dzz
146 -0.449100 2 F dyy 148 0.449100 2 F dzz
78 -0.062202 1 Lu fxyy 80 0.062202 1 Lu fxzz
98 0.049465 1 Lu fxyy 100 -0.049465 1 Lu fxzz
68 0.045423 1 Lu fxyy 70 -0.045423 1 Lu fxzz
Vector 118 Occ=0.000000D+00 E= 9.070355D+00
MO Center= 1.8D+00, -2.2D-09, -6.2D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.394226 2 F dxy 139 -1.374343 2 F dxz
144 -0.711457 2 F dxy 145 0.701311 2 F dxz
54 -0.177300 1 Lu dxy 55 0.174772 1 Lu dxz
76 0.160158 1 Lu fxxy 77 -0.157874 1 Lu fxxz
27 -0.156127 1 Lu py 28 0.153901 1 Lu pz
Vector 119 Occ=0.000000D+00 E= 9.070358D+00
MO Center= 1.8D+00, -3.6D-09, -2.9D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.394226 2 F dxz 138 1.374343 2 F dxy
145 -0.711457 2 F dxz 144 -0.701311 2 F dxy
55 -0.177302 1 Lu dxz 54 -0.174773 1 Lu dxy
77 0.160158 1 Lu fxxz 76 0.157874 1 Lu fxxy
28 -0.156128 1 Lu pz 27 -0.153902 1 Lu py
Vector 120 Occ=0.000000D+00 E= 9.581717D+00
MO Center= 1.8D+00, -2.3D-09, -1.2D-09, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.426606 2 F s 137 -1.159261 2 F dxx
26 -1.087720 1 Lu px 130 -0.848607 2 F px
8 0.810138 1 Lu s 98 0.752976 1 Lu fxyy
100 0.752976 1 Lu fxzz 53 -0.702055 1 Lu dxx
105 -0.647708 1 Lu gxxxx 146 -0.641598 2 F dyy
Vector 121 Occ=0.000000D+00 E= 1.073758D+01
MO Center= -1.9D-01, 4.0D-08, 2.1D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.282948 1 Lu fxyz 89 -4.377380 1 Lu fxyz
69 -3.370365 1 Lu fxyz 99 1.395932 1 Lu fxyz
141 0.054945 2 F dyz 147 -0.052058 2 F dyz
78 -0.046108 1 Lu fxyy 80 0.045814 1 Lu fxzz
88 0.032058 1 Lu fxyy 90 -0.031984 1 Lu fxzz
Vector 122 Occ=0.000000D+00 E= 1.074055D+01
MO Center= -1.9D-01, -5.0D-10, 1.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.791650 1 Lu fyyz 83 -2.669858 1 Lu fyzz
92 -1.998719 1 Lu fyyz 93 1.914583 1 Lu fyzz
72 -1.509645 1 Lu fyyz 73 1.444476 1 Lu fyzz
84 -0.911843 1 Lu fzzz 81 0.870954 1 Lu fyyy
102 0.610731 1 Lu fyyz 94 0.581372 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.074055D+01
MO Center= -1.9D-01, -1.8D-08, -2.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.791588 1 Lu fyzz 82 2.669795 1 Lu fyyz
93 -1.998786 1 Lu fyzz 92 -1.914652 1 Lu fyyz
73 -1.509641 1 Lu fyzz 72 -1.444472 1 Lu fyyz
81 -0.911910 1 Lu fyyy 84 -0.871023 1 Lu fzzz
103 0.610694 1 Lu fyzz 91 0.581309 1 Lu fyyy
Vector 124 Occ=0.000000D+00 E= 1.075498D+01
MO Center= -1.9D-01, 3.9D-08, 2.0D-08, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.141941 1 Lu fxyy 80 -3.141941 1 Lu fxzz
88 -2.190154 1 Lu fxyy 90 2.190154 1 Lu fxzz
68 -1.684271 1 Lu fxyy 70 1.684271 1 Lu fxzz
98 0.697497 1 Lu fxyy 100 -0.697497 1 Lu fxzz
79 0.091936 1 Lu fxyz 89 -0.064087 1 Lu fxyz
Vector 125 Occ=0.000000D+00 E= 1.081356D+01
MO Center= -1.8D-01, -1.3D-08, -3.2D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.838870 1 Lu fxxy 77 -2.797378 1 Lu fxxz
86 -2.017523 1 Lu fxxy 87 1.988037 1 Lu fxxz
66 -1.510817 1 Lu fxxy 67 1.488736 1 Lu fxxz
81 -0.758003 1 Lu fyyy 84 0.749780 1 Lu fzzz
96 0.710163 1 Lu fxxy 97 -0.699784 1 Lu fxxz
Vector 126 Occ=0.000000D+00 E= 1.081358D+01
MO Center= -1.8D-01, 2.1D-08, 3.6D-08, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.838881 1 Lu fxxz 76 2.797388 1 Lu fxxy
87 -2.017528 1 Lu fxxz 86 -1.988042 1 Lu fxxy
67 -1.510820 1 Lu fxxz 66 -1.488739 1 Lu fxxy
84 -0.757974 1 Lu fzzz 81 -0.749751 1 Lu fyyy
97 0.710152 1 Lu fxxz 96 0.699773 1 Lu fxxy
Vector 127 Occ=0.000000D+00 E= 1.101783D+01
MO Center= -1.7D-01, -8.6D-09, -4.5D-09, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.387665 1 Lu fxyy 80 2.387670 1 Lu fxzz
88 -2.214427 1 Lu fxyy 90 -2.214431 1 Lu fxzz
75 -1.774014 1 Lu fxxx 68 -1.295062 1 Lu fxyy
70 -1.295064 1 Lu fxzz 98 1.085828 1 Lu fxyy
100 1.085829 1 Lu fxzz 85 1.038465 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.337554D+01
MO Center= -1.9D-01, 4.3D-09, 3.4D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.296590 1 Lu pz 21 22.772450 1 Lu py
25 16.914920 1 Lu pz 24 16.534359 1 Lu py
87 -13.848558 1 Lu fxxz 92 -13.847398 1 Lu fyyz
94 -13.856050 1 Lu fzzz 86 -13.536986 1 Lu fxxy
91 -13.544433 1 Lu fyyy 93 -13.535479 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.337555D+01
MO Center= -1.9D-01, 2.9D-09, 9.1D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.296540 1 Lu py 22 -22.772401 1 Lu pz
24 16.914859 1 Lu py 25 -16.534298 1 Lu pz
86 -13.848512 1 Lu fxxy 91 -13.856008 1 Lu fyyy
93 -13.847352 1 Lu fyzz 87 13.536940 1 Lu fxxz
92 13.535433 1 Lu fyyz 94 13.544391 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.340359D+01
MO Center= -1.9D-01, 2.1D-09, 1.1D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.703502 1 Lu px 23 24.019796 1 Lu px
85 -19.630282 1 Lu fxxx 88 -19.609877 1 Lu fxyy
90 -19.609878 1 Lu fxzz 75 -14.067217 1 Lu fxxx
78 -14.078708 1 Lu fxyy 80 -14.078708 1 Lu fxzz
17 -11.017385 1 Lu px 26 6.638471 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.016776D+01
MO Center= -1.9D-01, 1.6D-08, 8.0D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.411586 1 Lu s 7 32.116510 1 Lu s
41 -15.231173 1 Lu dxx 44 -15.247136 1 Lu dyy
46 -15.247136 1 Lu dzz 47 -15.116102 1 Lu dxx
50 -15.076597 1 Lu dyy 52 -15.076597 1 Lu dzz
6 -12.487913 1 Lu s 5 -11.173365 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.276784D+01
MO Center= 1.8D+00, 1.0D-09, 5.0D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.489742 2 F s 129 5.634082 2 F s
137 -3.375263 2 F dxx 140 -3.370875 2 F dyy
142 -3.370875 2 F dzz 133 -3.001982 2 F s
146 -2.763577 2 F dyy 148 -2.763577 2 F dzz
143 -2.749062 2 F dxx 121 -2.131669 2 F s
Vector 133 Occ=0.000000D+00 E= 2.513387D+01
MO Center= -1.9D-01, 5.3D-10, -8.0D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.956728 1 Lu py 22 -23.703054 1 Lu pz
24 11.514572 1 Lu py 25 -11.392646 1 Lu pz
76 -11.154338 1 Lu fxxy 81 -11.152352 1 Lu fyyy
83 -11.151379 1 Lu fyzz 77 11.036226 1 Lu fxxz
82 11.033254 1 Lu fyyz 84 11.034277 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.513388D+01
MO Center= -1.9D-01, 1.9D-09, 2.0D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.956704 1 Lu pz 21 23.703031 1 Lu py
25 11.514566 1 Lu pz 24 11.392640 1 Lu py
77 -11.154330 1 Lu fxxz 82 -11.151374 1 Lu fyyz
84 -11.152342 1 Lu fzzz 76 -11.036218 1 Lu fxxy
81 -11.034267 1 Lu fyyy 83 -11.033249 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.516570D+01
MO Center= -1.9D-01, 1.3D-10, 5.8D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.882735 1 Lu px 23 16.506605 1 Lu px
75 -15.785432 1 Lu fxxx 78 -15.786343 1 Lu fxyy
80 -15.786343 1 Lu fxzz 85 -15.082791 1 Lu fxxx
88 -15.078999 1 Lu fxyy 90 -15.078999 1 Lu fxzz
26 4.246328 1 Lu px 98 -4.198331 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.445646D+01
MO Center= -1.9D-01, -4.9D-11, -5.2D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.923020 1 Lu pz 21 22.319793 1 Lu py
77 -13.482180 1 Lu fxxz 82 -13.480879 1 Lu fyyz
84 -13.481303 1 Lu fzzz 76 -13.127392 1 Lu fxxy
81 -13.126544 1 Lu fyyy 83 -13.126106 1 Lu fyzz
19 12.726014 1 Lu pz 18 12.391125 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.445647D+01
MO Center= -1.9D-01, 1.3D-10, -1.3D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.923023 1 Lu py 22 -22.319796 1 Lu pz
76 -13.482180 1 Lu fxxy 81 -13.481303 1 Lu fyyy
83 -13.480879 1 Lu fyzz 77 13.127392 1 Lu fxxz
82 13.126107 1 Lu fyyz 84 13.126544 1 Lu fzzz
18 12.726014 1 Lu py 19 -12.391125 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.451564D+01
MO Center= -1.9D-01, 1.1D-11, -8.4D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.196461 1 Lu px 75 -18.927209 1 Lu fxxx
78 -18.926887 1 Lu fxyy 80 -18.926887 1 Lu fxzz
17 17.706694 1 Lu px 65 -17.101831 1 Lu fxxx
68 -17.102032 1 Lu fxyy 70 -17.102032 1 Lu fxzz
23 13.974275 1 Lu px 85 -13.157641 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.101106D+01
MO Center= -1.9D-01, 1.6D-10, 1.2D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296208 1 Lu s 35 -8.058462 1 Lu dxx
38 -8.058336 1 Lu dyy 40 -8.058336 1 Lu dzz
8 3.419973 1 Lu s 5 2.680875 1 Lu s
2 -2.311299 1 Lu s 7 2.271736 1 Lu s
3 2.079138 1 Lu s 41 -1.833738 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.452103D+01
MO Center= 1.8D+00, 2.1D-10, 1.1D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.129677 2 F s 129 4.729842 2 F s
121 -4.171713 2 F s 120 2.754318 2 F s
133 -2.725200 2 F s 146 -2.086622 2 F dyy
148 -2.086622 2 F dzz 143 -2.070037 2 F dxx
137 -2.059319 2 F dxx 140 -2.054111 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.033340D+02
MO Center= -1.9D-01, -4.1D-10, -4.7D-10, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.954286 1 Lu s 3 -11.333458 1 Lu s
7 10.705541 1 Lu s 5 -9.128626 1 Lu s
4 8.413299 1 Lu s 6 -7.568928 1 Lu s
2 6.420187 1 Lu s 41 -4.953675 1 Lu dxx
44 -4.957664 1 Lu dyy 46 -4.957664 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.265021D+02
MO Center= -1.9D-01, -1.4D-10, 1.4D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.437375 1 Lu py 22 -9.310701 1 Lu pz
15 5.157481 1 Lu py 16 -5.088255 1 Lu pz
24 4.072646 1 Lu py 76 -4.046722 1 Lu fxxy
81 -4.046440 1 Lu fyyy 83 -4.046336 1 Lu fyzz
25 -4.017981 1 Lu pz 77 3.992405 1 Lu fxxz
Vector 143 Occ=0.000000D+00 E= 1.265021D+02
MO Center= -1.9D-01, 6.8D-10, 6.9D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.437376 1 Lu pz 21 9.310702 1 Lu py
16 5.157481 1 Lu pz 15 5.088255 1 Lu py
25 4.072647 1 Lu pz 77 -4.046723 1 Lu fxxz
82 -4.046336 1 Lu fyyz 84 -4.046441 1 Lu fzzz
24 4.017982 1 Lu py 76 -3.992406 1 Lu fxxy
Vector 144 Occ=0.000000D+00 E= 1.265284D+02
MO Center= -1.9D-01, 5.6D-10, 2.7D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.362220 1 Lu px 14 7.242127 1 Lu px
23 5.854514 1 Lu px 75 -5.743037 1 Lu fxxx
78 -5.742789 1 Lu fxyy 80 -5.742789 1 Lu fxzz
85 -5.448248 1 Lu fxxx 88 -5.447984 1 Lu fxyy
90 -5.447984 1 Lu fxzz 11 4.675274 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.541384D+02
MO Center= -1.9D-01, 4.7D-11, 5.1D-11, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.308469 1 Lu s 3 18.949437 1 Lu s
35 -18.177003 1 Lu dxx 38 -18.176870 1 Lu dyy
40 -18.176870 1 Lu dzz 2 -14.811857 1 Lu s
4 -8.170045 1 Lu s 5 7.900737 1 Lu s
8 6.240071 1 Lu s 7 3.551228 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387367D+02
MO Center= -1.9D-01, 1.1D-10, 5.8D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.258149 1 Lu s 35 -86.275307 1 Lu dxx
38 -86.272969 1 Lu dyy 40 -86.272969 1 Lu dzz
8 60.528878 1 Lu s 7 41.450808 1 Lu s
2 -34.743613 1 Lu s 3 32.218341 1 Lu s
41 -27.917815 1 Lu dxx 44 -27.929609 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726140D+02
MO Center= -1.9D-01, 1.1D-10, 4.6D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.308459 1 Lu s 35 -66.604591 1 Lu dxx
38 -66.602478 1 Lu dyy 40 -66.602478 1 Lu dzz
8 52.183564 1 Lu s 7 36.583653 1 Lu s
41 -23.673005 1 Lu dxx 44 -23.683687 1 Lu dyy
46 -23.683687 1 Lu dzz 47 -16.080111 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.535009D+01
MO Center= 1.8D+00, 7.8D-11, 4.1D-11, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550090 2 F s 121 0.467672 2 F s
Vector 2 Occ=1.000000D+00 E=-1.947147D+01
MO Center= -1.9D-01, 6.4D-09, 2.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020193 1 Lu s 5 -1.001106 1 Lu s
3 -0.598912 1 Lu s 6 -0.446974 1 Lu s
2 0.207799 1 Lu s 8 0.051558 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.288653D+01
MO Center= -1.9D-01, 1.3D-08, 6.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.464598 1 Lu px 17 -0.376594 1 Lu px
11 0.286620 1 Lu px 20 0.031114 1 Lu px
Vector 4 Occ=1.000000D+00 E=-1.287823D+01
MO Center= -1.9D-01, 1.1D-10, 4.1D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.330509 1 Lu py 16 -0.326496 1 Lu pz
18 -0.268196 1 Lu py 19 0.264940 1 Lu pz
12 0.203851 1 Lu py 13 -0.201376 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.287823D+01
MO Center= -1.9D-01, -4.3D-09, -5.8D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.330509 1 Lu pz 15 0.326496 1 Lu py
19 -0.268196 1 Lu pz 18 -0.264940 1 Lu py
13 0.203851 1 Lu pz 12 0.201376 1 Lu py
Vector 6 Occ=1.000000D+00 E=-6.201591D+00
MO Center= -1.9D-01, 7.2D-09, 3.6D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835227 1 Lu dxx 38 -0.417511 1 Lu dyy
40 -0.417509 1 Lu dzz 41 0.231925 1 Lu dxx
44 -0.113782 1 Lu dyy 46 -0.113781 1 Lu dzz
47 0.053697 1 Lu dxx
Vector 7 Occ=1.000000D+00 E=-6.199959D+00
MO Center= -1.9D-01, 3.9D-09, 1.1D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.030314 1 Lu dxz 36 1.015007 1 Lu dxy
43 0.284709 1 Lu dxz 42 0.280479 1 Lu dxy
49 0.063946 1 Lu dxz 48 0.062996 1 Lu dxy
Vector 8 Occ=1.000000D+00 E=-6.199958D+00
MO Center= -1.9D-01, 5.0D-09, 3.3D-09, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.030314 1 Lu dxy 37 -1.015006 1 Lu dxz
42 0.284709 1 Lu dxy 43 -0.280479 1 Lu dxz
48 0.063947 1 Lu dxy 49 -0.062997 1 Lu dxz
Vector 9 Occ=1.000000D+00 E=-6.195717D+00
MO Center= -1.9D-01, 1.7D-09, 8.3D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.723025 1 Lu dyy 40 -0.723025 1 Lu dzz
44 0.199918 1 Lu dyy 46 -0.199918 1 Lu dzz
50 0.044720 1 Lu dyy 52 -0.044720 1 Lu dzz
Vector 10 Occ=1.000000D+00 E=-6.190993D+00
MO Center= -1.9D-01, -6.4D-10, -2.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.446487 1 Lu dyz 45 0.399235 1 Lu dyz
51 0.089615 1 Lu dyz 116 -0.025626 1 Lu gyyyz
118 -0.025626 1 Lu gyzzz
Vector 11 Occ=1.000000D+00 E=-2.774083D+00
MO Center= -2.0D-01, -2.7D-08, -1.4D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.781482 1 Lu s 5 0.777482 1 Lu s
7 -0.618957 1 Lu s 4 -0.530832 1 Lu s
6 0.332326 1 Lu s 3 0.277059 1 Lu s
2 -0.086604 1 Lu s 117 0.048665 1 Lu gyyzz
108 0.040056 1 Lu gxxyy 110 0.040056 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.587106D+00
MO Center= -1.5D-02, -4.0D-08, -2.1D-08, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.449940 1 Lu px 20 0.411549 1 Lu px
14 0.333571 1 Lu px 11 0.164269 1 Lu px
125 0.154062 2 F s 129 0.115551 2 F s
17 -0.099581 1 Lu px 85 0.080461 1 Lu fxxx
26 0.076184 1 Lu px 88 0.072831 1 Lu fxyy
Vector 13 Occ=1.000000D+00 E=-1.555018D+00
MO Center= -2.0D-01, -1.1D-07, -3.0D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.342150 1 Lu py 25 -0.337176 1 Lu pz
21 0.313397 1 Lu py 22 -0.308841 1 Lu pz
15 0.252674 1 Lu py 16 -0.249000 1 Lu pz
12 0.124484 1 Lu py 13 -0.122674 1 Lu pz
27 0.082015 1 Lu py 28 -0.080823 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.554962D+00
MO Center= -2.0D-01, -1.8D-07, -1.4D-07, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.342136 1 Lu pz 24 0.337162 1 Lu py
22 0.313401 1 Lu pz 21 0.308844 1 Lu py
16 0.252678 1 Lu pz 15 0.249004 1 Lu py
13 0.124485 1 Lu pz 12 0.122676 1 Lu py
28 0.082020 1 Lu pz 27 0.080828 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.387425D+00
MO Center= 1.6D+00, 2.3D-08, 1.2D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.552881 2 F s 129 0.449630 2 F s
121 -0.187075 2 F s 23 -0.169012 1 Lu px
20 -0.135668 1 Lu px 120 -0.122265 2 F s
14 -0.120086 1 Lu px 11 -0.058783 1 Lu px
26 -0.047162 1 Lu px 133 -0.041885 2 F s
Vector 16 Occ=1.000000D+00 E=-8.842593D-01
MO Center= -1.8D-01, -1.8D-07, -9.4D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.015911 1 Lu fxyy 70 1.015892 1 Lu fxzz
65 -0.678253 1 Lu fxxx 78 0.465157 1 Lu fxyy
80 0.465148 1 Lu fxzz 88 0.329319 1 Lu fxyy
90 0.329313 1 Lu fxzz 75 -0.313920 1 Lu fxxx
85 -0.224924 1 Lu fxxx 98 0.122818 1 Lu fxyy
Vector 17 Occ=1.000000D+00 E=-8.836993D-01
MO Center= -1.9D-01, -5.8D-08, -8.8D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.167487 1 Lu fxxy 67 -1.150545 1 Lu fxxz
76 0.536703 1 Lu fxxy 77 -0.528915 1 Lu fxxz
86 0.380175 1 Lu fxxy 87 -0.374658 1 Lu fxxz
71 -0.355572 1 Lu fyyy 74 0.354211 1 Lu fzzz
81 -0.163964 1 Lu fyyy 84 0.163333 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-8.836973D-01
MO Center= -1.9D-01, 2.1D-08, 6.9D-08, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.167381 1 Lu fxxz 66 1.150440 1 Lu fxxy
77 0.536654 1 Lu fxxz 76 0.528867 1 Lu fxxy
87 0.380139 1 Lu fxxz 86 0.374623 1 Lu fxxy
71 -0.354387 1 Lu fyyy 74 -0.355740 1 Lu fzzz
81 -0.163414 1 Lu fyyy 84 -0.164041 1 Lu fzzz
Vector 19 Occ=1.000000D+00 E=-8.824858D-01
MO Center= -1.9D-01, -5.2D-09, -2.4D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.316478 1 Lu fxyy 70 -1.316478 1 Lu fxzz
78 0.605860 1 Lu fxyy 80 -0.605860 1 Lu fxzz
88 0.429783 1 Lu fxyy 90 -0.429783 1 Lu fxzz
98 0.169912 1 Lu fxyy 100 -0.169912 1 Lu fxzz
69 0.038369 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-8.784831D-01
MO Center= -1.9D-01, -3.6D-08, -1.8D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.635230 1 Lu fxyz 79 1.212060 1 Lu fxyz
89 0.858284 1 Lu fxyz 99 0.334543 1 Lu fxyz
Vector 21 Occ=1.000000D+00 E=-8.743715D-01
MO Center= -1.9D-01, 4.7D-08, 1.7D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.198817 1 Lu fyyz 73 -1.150019 1 Lu fyzz
82 0.553227 1 Lu fyyz 83 -0.530796 1 Lu fyzz
92 0.392811 1 Lu fyyz 93 -0.377000 1 Lu fyzz
74 -0.332620 1 Lu fzzz 71 0.315376 1 Lu fyyy
66 0.204241 1 Lu fxxy 67 -0.201301 1 Lu fxxz
Vector 22 Occ=1.000000D+00 E=-8.743697D-01
MO Center= -1.9D-01, 5.7D-08, 3.7D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.198865 1 Lu fyzz 72 1.150073 1 Lu fyyz
83 0.553251 1 Lu fyzz 82 0.530823 1 Lu fyyz
93 0.392830 1 Lu fyzz 92 0.377022 1 Lu fyyz
71 -0.332431 1 Lu fyyy 74 -0.315186 1 Lu fzzz
67 -0.204864 1 Lu fxxz 66 -0.201915 1 Lu fxxy
Vector 23 Occ=1.000000D+00 E=-6.477808D-01
MO Center= 1.7D+00, 7.9D-08, 4.0D-08, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.427346 2 F px 130 0.380398 2 F px
122 0.294080 2 F px 53 -0.135248 1 Lu dxx
9 -0.128160 1 Lu s 23 0.105109 1 Lu px
133 0.100484 2 F s 5 -0.085435 1 Lu s
68 -0.084083 1 Lu fxyy 70 -0.084083 1 Lu fxzz
Vector 24 Occ=1.000000D+00 E=-6.292067D-01
MO Center= 1.7D+00, 3.8D-08, -6.6D-09, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308570 2 F py 128 -0.304034 2 F pz
131 0.288824 2 F py 132 -0.284578 2 F pz
123 0.214053 2 F py 124 -0.210906 2 F pz
54 0.112591 1 Lu dxy 55 -0.110936 1 Lu dxz
66 -0.063998 1 Lu fxxy 67 0.063057 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-6.292023D-01
MO Center= 1.7D+00, 7.2D-08, 6.3D-08, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308573 2 F pz 127 0.304037 2 F py
132 0.288825 2 F pz 131 0.284580 2 F py
124 0.214055 2 F pz 123 0.210908 2 F py
55 0.112576 1 Lu dxz 54 0.110921 1 Lu dxy
67 -0.063994 1 Lu fxxz 66 -0.063053 1 Lu fxxy
Vector 26 Occ=0.000000D+00 E=-3.170817D-01
MO Center= -4.9D-01, -9.3D-06, -5.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.423505 1 Lu s 8 -0.869452 1 Lu s
7 -0.579891 1 Lu s 133 -0.510570 2 F s
26 -0.357919 1 Lu px 6 0.341896 1 Lu s
5 0.216703 1 Lu s 50 0.209499 1 Lu dyy
52 0.209500 1 Lu dzz 29 0.208300 1 Lu px
Vector 27 Occ=0.000000D+00 E=-2.154313D-01
MO Center= -2.0D-01, -4.1D-05, -2.1D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.082312 1 Lu dyz 63 0.708537 1 Lu dyz
51 0.500934 1 Lu dyz 39 -0.332012 1 Lu dyz
116 -0.167467 1 Lu gyyyz 118 -0.167469 1 Lu gyzzz
109 -0.161322 1 Lu gxxyz 45 0.079850 1 Lu dyz
99 -0.074890 1 Lu fxyz 69 0.032886 1 Lu fxyz
Vector 28 Occ=0.000000D+00 E=-2.083020D-01
MO Center= -2.0D-01, -7.6D-05, -4.3D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.475528 1 Lu dyy 58 -0.475527 1 Lu dzz
62 0.349072 1 Lu dyy 64 -0.349059 1 Lu dzz
50 0.236385 1 Lu dyy 52 -0.236387 1 Lu dzz
38 -0.181604 1 Lu dyy 40 0.181603 1 Lu dzz
44 0.060329 1 Lu dyy 46 -0.060331 1 Lu dzz
Vector 29 Occ=0.000000D+00 E=-2.069520D-01
MO Center= -1.2D+00, -1.8D-05, -9.9D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.482851 1 Lu px 59 -0.430879 1 Lu dxx
53 -0.299785 1 Lu dxx 62 0.214180 1 Lu dyy
64 0.214185 1 Lu dzz 32 0.198716 1 Lu px
56 0.185874 1 Lu dyy 58 0.185876 1 Lu dzz
10 -0.141564 1 Lu s 50 0.130761 1 Lu dyy
Vector 30 Occ=0.000000D+00 E=-2.031750D-01
MO Center= -8.4D-01, 7.3D-05, 4.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.521339 1 Lu dxy 55 -0.473094 1 Lu dxz
27 -0.456132 1 Lu py 28 0.413843 1 Lu pz
30 -0.369455 1 Lu py 60 0.362595 1 Lu dxy
31 0.335255 1 Lu pz 61 -0.329086 1 Lu dxz
48 0.252326 1 Lu dxy 101 0.241681 1 Lu fyyy
Vector 31 Occ=0.000000D+00 E=-2.031545D-01
MO Center= -8.4D-01, 5.4D-05, 2.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.521595 1 Lu dxz 54 0.473340 1 Lu dxy
28 -0.457356 1 Lu pz 27 -0.415121 1 Lu py
31 -0.369516 1 Lu pz 61 0.362100 1 Lu dxz
30 -0.335342 1 Lu py 60 0.328554 1 Lu dxy
49 0.252364 1 Lu dxz 104 0.242250 1 Lu fzzz
Vector 32 Occ=0.000000D+00 E=-1.555274D-01
MO Center= 4.0D-01, -4.0D-06, -4.0D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.593654 1 Lu dxy 61 0.526692 1 Lu dxz
30 0.473579 1 Lu py 54 0.429234 1 Lu dxy
31 0.420142 1 Lu pz 55 0.380776 1 Lu dxz
48 0.250507 1 Lu dxy 49 0.222232 1 Lu dxz
33 0.201535 1 Lu py 36 -0.200289 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.555220D-01
MO Center= 4.0D-01, -2.3D-06, 8.6D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.593253 1 Lu dxz 60 -0.526238 1 Lu dxy
31 0.473469 1 Lu pz 55 0.429205 1 Lu dxz
30 -0.420004 1 Lu py 54 -0.380763 1 Lu dxy
49 0.250464 1 Lu dxz 48 -0.222190 1 Lu dxy
34 0.201816 1 Lu pz 37 -0.200279 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-8.211820D-02
MO Center= 1.6D+00, -4.2D-06, -2.2D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.723625 1 Lu s 133 -1.133656 2 F s
32 0.908224 1 Lu px 62 -0.531824 1 Lu dyy
64 -0.531823 1 Lu dzz 29 0.489701 1 Lu px
56 -0.349709 1 Lu dyy 58 -0.349712 1 Lu dzz
59 0.279884 1 Lu dxx 9 0.257604 1 Lu s
Vector 35 Occ=0.000000D+00 E=-5.615229D-02
MO Center= -2.4D+00, -7.1D-05, -3.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.066345 1 Lu s 29 1.356426 1 Lu px
62 -1.033806 1 Lu dyy 64 -1.033828 1 Lu dzz
32 -0.939418 1 Lu px 133 -0.829306 2 F s
53 -0.684178 1 Lu dxx 59 -0.648050 1 Lu dxx
9 0.618147 1 Lu s 26 -0.497991 1 Lu px
Vector 36 Occ=0.000000D+00 E=-8.491246D-03
MO Center= -8.4D-02, 8.1D-06, -9.1D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.185141 1 Lu py 31 -1.143197 1 Lu pz
33 -1.110923 1 Lu py 34 1.071600 1 Lu pz
27 -0.586984 1 Lu py 28 0.566220 1 Lu pz
24 -0.271919 1 Lu py 25 0.262296 1 Lu pz
103 0.244755 1 Lu fyzz 102 -0.236537 1 Lu fyyz
Vector 37 Occ=0.000000D+00 E=-8.411035D-03
MO Center= -8.3D-02, 2.7D-05, 2.8D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.184698 1 Lu pz 30 1.142758 1 Lu py
34 -1.110893 1 Lu pz 33 -1.071571 1 Lu py
28 -0.586465 1 Lu pz 27 -0.565694 1 Lu py
25 -0.271959 1 Lu pz 24 -0.262332 1 Lu py
102 0.244573 1 Lu fyyz 103 0.236350 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 2.450757D-02
MO Center= 2.4D-01, 1.9D-05, 1.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.026004 1 Lu px 133 -3.674430 2 F s
59 2.947483 1 Lu dxx 10 -2.732953 1 Lu s
9 1.962106 1 Lu s 134 1.372948 2 F px
26 -1.292200 1 Lu px 32 -0.903540 1 Lu px
62 0.528134 1 Lu dyy 64 0.528213 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 6.114335D-02
MO Center= -5.1D-01, 3.7D-06, -5.0D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.541514 1 Lu dxy 61 -1.484295 1 Lu dxz
54 -0.881966 1 Lu dxy 55 0.849225 1 Lu dxz
27 -0.420576 1 Lu py 28 0.404957 1 Lu pz
48 -0.338417 1 Lu dxy 49 0.325853 1 Lu dxz
30 0.268815 1 Lu py 31 -0.258838 1 Lu pz
Vector 40 Occ=0.000000D+00 E= 6.123205D-02
MO Center= -5.1D-01, 1.3D-05, 1.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.541178 1 Lu dxz 60 1.483964 1 Lu dxy
55 -0.881729 1 Lu dxz 54 -0.849000 1 Lu dxy
28 -0.422621 1 Lu pz 27 -0.406940 1 Lu py
49 -0.338386 1 Lu dxz 48 -0.325826 1 Lu dxy
31 0.269590 1 Lu pz 30 0.259580 1 Lu py
Vector 41 Occ=0.000000D+00 E= 6.567165D-02
MO Center= -1.9D-01, 2.2D-06, 1.7D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.935974 1 Lu dyy 64 -0.935492 1 Lu dzz
56 -0.607817 1 Lu dyy 58 0.607839 1 Lu dzz
50 -0.237313 1 Lu dyy 52 0.237324 1 Lu dzz
38 0.163265 1 Lu dyy 40 -0.163226 1 Lu dzz
44 -0.053904 1 Lu dyy 46 0.053915 1 Lu dzz
Vector 42 Occ=0.000000D+00 E= 7.259843D-02
MO Center= 5.0D-02, -1.4D-06, -6.9D-07, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.704666 2 F s 26 -1.454648 1 Lu px
9 -1.284368 1 Lu s 59 -1.112395 1 Lu dxx
53 0.840278 1 Lu dxx 62 0.762966 1 Lu dyy
64 0.763210 1 Lu dzz 134 -0.691475 2 F px
32 -0.681672 1 Lu px 98 0.647559 1 Lu fxyy
Vector 43 Occ=0.000000D+00 E= 8.307767D-02
MO Center= -1.9D-01, 9.8D-06, 5.2D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.826708 1 Lu dyz 57 -1.194842 1 Lu dyz
51 -0.485793 1 Lu dyz 39 0.348645 1 Lu dyz
45 -0.125986 1 Lu dyz 116 0.063396 1 Lu gyyyz
118 0.063399 1 Lu gyzzz 109 0.050104 1 Lu gxxyz
99 0.030706 1 Lu fxyz
Vector 44 Occ=0.000000D+00 E= 1.258947D-01
MO Center= -3.9D-01, -1.2D-05, -6.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.746594 1 Lu s 10 4.046623 1 Lu s
59 -3.412406 1 Lu dxx 62 -2.869992 1 Lu dyy
64 -2.870059 1 Lu dzz 56 -1.434500 1 Lu dyy
58 -1.434462 1 Lu dzz 133 1.282377 2 F s
53 -1.199232 1 Lu dxx 129 -0.775799 2 F s
Vector 45 Occ=0.000000D+00 E= 1.840259D-01
MO Center= 1.8D+00, -1.3D-05, 1.3D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.486498 2 F py 136 -1.421668 2 F pz
60 -1.166937 1 Lu dxy 61 1.116041 1 Lu dxz
30 -0.445230 1 Lu py 31 0.425811 1 Lu pz
131 -0.422625 2 F py 132 0.404193 2 F pz
33 -0.252171 1 Lu py 34 0.241172 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.840397D-01
MO Center= 1.8D+00, -3.8D-05, -4.0D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.486509 2 F pz 135 1.421678 2 F py
61 -1.167171 1 Lu dxz 60 -1.116269 1 Lu dxy
31 -0.445206 1 Lu pz 30 -0.425790 1 Lu py
132 -0.422607 2 F pz 131 -0.404176 2 F py
34 -0.252245 1 Lu pz 33 -0.241245 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.855570D-01
MO Center= 2.0D+00, 4.9D-05, 2.6D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.828039 1 Lu s 62 -1.617815 1 Lu dyy
64 -1.617846 1 Lu dzz 134 -1.512836 2 F px
9 1.158934 1 Lu s 26 -0.917481 1 Lu px
133 -0.915949 2 F s 53 -0.638566 1 Lu dxx
59 -0.622105 1 Lu dxx 32 0.593694 1 Lu px
Vector 48 Occ=0.000000D+00 E= 3.180716D-01
MO Center= 1.2D+00, 3.5D-06, 1.9D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.933454 2 F s 9 -8.805539 1 Lu s
29 -6.214299 1 Lu px 134 -4.279742 2 F px
129 -3.306078 2 F s 59 -2.218655 1 Lu dxx
62 0.920869 1 Lu dyy 64 0.920877 1 Lu dzz
56 0.869041 1 Lu dyy 58 0.869039 1 Lu dzz
Vector 49 Occ=0.000000D+00 E= 3.667721D-01
MO Center= -2.2D-01, 6.5D-06, -5.5D-06, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.587374 1 Lu py 28 -6.240159 1 Lu pz
96 -2.635350 1 Lu fxxy 101 -2.624686 1 Lu fyyy
103 -2.608878 1 Lu fyzz 97 2.496442 1 Lu fxxz
104 2.486569 1 Lu fzzz 102 2.470688 1 Lu fyyz
30 -2.369533 1 Lu py 31 2.244637 1 Lu pz
Vector 50 Occ=0.000000D+00 E= 3.668336D-01
MO Center= -2.2D-01, 1.8D-05, 1.9D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.587218 1 Lu pz 27 6.240029 1 Lu py
97 -2.635230 1 Lu fxxz 104 -2.624523 1 Lu fzzz
102 -2.608718 1 Lu fyyz 96 -2.496337 1 Lu fxxy
101 -2.486419 1 Lu fyyy 103 -2.470541 1 Lu fyzz
31 -2.369607 1 Lu pz 30 -2.244714 1 Lu py
Vector 51 Occ=0.000000D+00 E= 4.204016D-01
MO Center= -7.2D-02, 4.0D-07, 1.8D-07, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.779876 1 Lu px 29 -4.307688 1 Lu px
95 -3.962103 1 Lu fxxx 98 -3.797743 1 Lu fxyy
100 -3.797745 1 Lu fxzz 133 2.214000 2 F s
88 -1.626440 1 Lu fxyy 90 -1.626440 1 Lu fxzz
85 -1.600403 1 Lu fxxx 59 -1.378539 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.539259D-01
MO Center= -2.8D-01, -5.7D-07, -3.1D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.742393 1 Lu s 53 -4.609114 1 Lu dxx
56 -4.625748 1 Lu dyy 58 -4.625755 1 Lu dzz
59 -4.236738 1 Lu dxx 62 -4.166488 1 Lu dyy
64 -4.166488 1 Lu dzz 10 3.868911 1 Lu s
47 -1.448221 1 Lu dxx 50 -1.437171 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.523096D-01
MO Center= -2.2D-01, 6.3D-07, 3.3D-07, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.264613 1 Lu dyz 109 -1.706289 1 Lu gxxyz
116 -1.677198 1 Lu gyyyz 118 -1.677195 1 Lu gyzzz
63 -1.177199 1 Lu dyz 45 -0.607046 1 Lu dyz
39 0.594073 1 Lu dyz 51 -0.399132 1 Lu dyz
99 -0.355330 1 Lu fxyz 89 0.077722 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 7.974550D-01
MO Center= -2.2D-01, 2.4D-06, 1.3D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.618892 1 Lu dyy 58 -1.618796 1 Lu dzz
108 -0.798373 1 Lu gxxyy 110 0.798408 1 Lu gxxzz
115 -0.797968 1 Lu gyyyy 119 0.797937 1 Lu gzzzz
62 -0.553744 1 Lu dyy 64 0.553756 1 Lu dzz
38 0.297319 1 Lu dyy 40 -0.297309 1 Lu dzz
Vector 55 Occ=0.000000D+00 E= 8.061461D-01
MO Center= -3.3D-01, 1.0D-05, 5.0D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.049915 1 Lu dxx 26 1.742856 1 Lu px
9 1.309214 1 Lu s 56 -1.128884 1 Lu dyy
58 -1.128973 1 Lu dzz 59 -0.951356 1 Lu dxx
105 -0.853412 1 Lu gxxxx 117 0.854246 1 Lu gyyzz
95 -0.841904 1 Lu fxxx 129 -0.837103 2 F s
Vector 56 Occ=0.000000D+00 E= 8.124540D-01
MO Center= -1.9D-01, -3.4D-06, -3.1D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.279584 1 Lu dxy 55 2.278211 1 Lu dxz
106 -1.114967 1 Lu gxxxy 107 -1.114296 1 Lu gxxxz
111 -1.098519 1 Lu gxyyy 114 -1.097776 1 Lu gxzzz
112 -1.092214 1 Lu gxyyz 113 -1.092626 1 Lu gxyzz
60 -0.864305 1 Lu dxy 61 -0.863790 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 8.124857D-01
MO Center= -1.9D-01, -1.4D-06, 7.7D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.278121 1 Lu dxy 55 -2.279497 1 Lu dxz
106 -1.114183 1 Lu gxxxy 107 1.114856 1 Lu gxxxz
111 -1.097654 1 Lu gxyyy 114 1.098399 1 Lu gxzzz
112 1.092564 1 Lu gxyyz 113 -1.092149 1 Lu gxyzz
60 -0.863510 1 Lu dxy 61 0.864037 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 8.540831D-01
MO Center= -1.4D-01, 1.5D-05, 7.6D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.038360 1 Lu fxyy 100 -2.038360 1 Lu fxzz
68 -0.421237 1 Lu fxyy 70 0.421237 1 Lu fxzz
88 -0.316169 1 Lu fxyy 90 0.316169 1 Lu fxzz
56 0.146914 1 Lu dyy 58 -0.146915 1 Lu dzz
108 -0.103201 1 Lu gxxyy 110 0.103201 1 Lu gxxzz
Vector 59 Occ=0.000000D+00 E= 8.546878D-01
MO Center= -1.9D-01, -1.2D-05, -1.3D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.749964 1 Lu fyyz 103 -1.679693 1 Lu fyzz
104 -0.665709 1 Lu fzzz 101 0.644034 1 Lu fyyy
72 -0.375875 1 Lu fyyz 73 0.361903 1 Lu fyzz
92 -0.292504 1 Lu fyyz 93 0.281489 1 Lu fyzz
96 0.219276 1 Lu fxxy 97 -0.214810 1 Lu fxxz
Vector 60 Occ=0.000000D+00 E= 8.546895D-01
MO Center= -1.9D-01, -1.9D-06, 6.1D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.749183 1 Lu fyzz 102 1.678901 1 Lu fyyz
101 -0.666537 1 Lu fyyy 104 -0.644872 1 Lu fzzz
73 -0.375825 1 Lu fyzz 72 -0.361853 1 Lu fyyz
93 -0.292510 1 Lu fyzz 92 -0.281496 1 Lu fyyz
97 -0.218736 1 Lu fxxz 96 -0.214274 1 Lu fxxy
Vector 61 Occ=0.000000D+00 E= 8.626127D-01
MO Center= -1.4D-01, -8.0D-06, -4.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.083089 1 Lu fxyz 69 -0.836801 1 Lu fxyz
89 -0.644332 1 Lu fxyz 57 0.298755 1 Lu dyz
109 -0.214585 1 Lu gxxyz 116 -0.135177 1 Lu gyyyz
118 -0.135177 1 Lu gyzzz 63 -0.103799 1 Lu dyz
147 0.103237 2 F dyz 79 -0.083844 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.716410D-01
MO Center= 2.5D-02, 2.3D-07, 8.5D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.928460 1 Lu fxxy 97 -1.897588 1 Lu fxxz
27 -0.438356 1 Lu py 28 0.431338 1 Lu pz
66 -0.362228 1 Lu fxxy 67 0.356429 1 Lu fxxz
60 0.344958 1 Lu dxy 61 -0.339435 1 Lu dxz
135 -0.332820 2 F py 136 0.327492 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.716633D-01
MO Center= 2.5D-02, 2.7D-07, 1.7D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.928671 1 Lu fxxz 96 1.897797 1 Lu fxxy
28 -0.438632 1 Lu pz 27 -0.431611 1 Lu py
67 -0.362233 1 Lu fxxz 66 -0.356434 1 Lu fxxy
61 0.344802 1 Lu dxz 60 0.339279 1 Lu dxy
136 -0.332840 2 F pz 135 -0.327510 2 F py
Vector 64 Occ=0.000000D+00 E= 1.145856D+00
MO Center= 4.5D-01, -4.9D-07, -2.5D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.990384 1 Lu s 133 -4.478287 2 F s
29 2.867889 1 Lu px 26 -2.759918 1 Lu px
95 2.693496 1 Lu fxxx 129 2.490327 2 F s
23 -1.652167 1 Lu px 56 -1.479822 1 Lu dyy
58 -1.479818 1 Lu dzz 134 1.282303 2 F px
Vector 65 Occ=0.000000D+00 E= 1.263205D+00
MO Center= 2.0D+00, 6.2D-07, 3.2D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.492026 2 F s 133 -3.690882 2 F s
26 1.620418 1 Lu px 125 -1.435370 2 F s
95 -1.214050 1 Lu fxxx 130 1.000800 2 F px
59 0.987381 1 Lu dxx 29 0.814150 1 Lu px
98 -0.720443 1 Lu fxyy 100 -0.720443 1 Lu fxzz
Vector 66 Occ=0.000000D+00 E= 1.310562D+00
MO Center= 1.2D+00, 1.1D-06, 3.2D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.568921 1 Lu py 96 -4.672536 1 Lu fxxy
103 -3.967788 1 Lu fyzz 101 -3.923935 1 Lu fyyy
24 2.862684 1 Lu py 28 2.335285 1 Lu pz
91 -2.026192 1 Lu fyyy 93 -2.023523 1 Lu fyzz
86 -1.931672 1 Lu fxxy 97 -1.660214 1 Lu fxxz
Vector 67 Occ=0.000000D+00 E= 1.310563D+00
MO Center= 1.2D+00, -1.2D-07, 2.4D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.563943 1 Lu pz 97 -4.669762 1 Lu fxxz
102 -3.964631 1 Lu fyyz 104 -3.920907 1 Lu fzzz
25 2.860713 1 Lu pz 27 -2.321901 1 Lu py
92 -2.022104 1 Lu fyyz 94 -2.024764 1 Lu fzzz
87 -1.930216 1 Lu fxxz 96 1.652757 1 Lu fxxy
Vector 68 Occ=0.000000D+00 E= 1.321824D+00
MO Center= 4.0D-01, 8.1D-07, 8.1D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.357731 1 Lu py 28 8.278074 1 Lu pz
103 -5.142015 1 Lu fyzz 101 -5.089175 1 Lu fyyy
102 -5.090768 1 Lu fyyz 104 -5.041417 1 Lu fzzz
96 -4.649289 1 Lu fxxy 97 -4.604980 1 Lu fxxz
24 3.211246 1 Lu py 25 3.180642 1 Lu pz
Vector 69 Occ=0.000000D+00 E= 1.321852D+00
MO Center= 4.0D-01, 3.1D-07, -2.7D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -8.363804 1 Lu pz 27 8.284015 1 Lu py
102 5.145330 1 Lu fyyz 103 -5.094005 1 Lu fyzz
104 5.092782 1 Lu fzzz 101 -5.044943 1 Lu fyyy
97 4.653620 1 Lu fxxz 96 -4.609222 1 Lu fxxy
25 -3.213545 1 Lu pz 24 3.182881 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.335374D+00
MO Center= 2.4D-01, -9.4D-07, -4.4D-07, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.156752 1 Lu px 98 -7.631533 1 Lu fxyy
100 -7.631537 1 Lu fxzz 95 -7.256969 1 Lu fxxx
23 4.866421 1 Lu px 85 -3.531057 1 Lu fxxx
88 -3.548091 1 Lu fxyy 90 -3.548091 1 Lu fxzz
9 2.995915 1 Lu s 133 -1.936400 2 F s
Vector 71 Occ=0.000000D+00 E= 1.491147D+00
MO Center= 1.1D+00, 1.8D-07, 9.1D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.706122 1 Lu px 129 -6.239824 2 F s
133 5.401994 2 F s 98 -5.177184 1 Lu fxyy
100 -5.177186 1 Lu fxzz 29 -3.703460 1 Lu px
95 -3.115650 1 Lu fxxx 130 2.315562 2 F px
134 -2.214145 2 F px 125 1.797996 2 F s
Vector 72 Occ=0.000000D+00 E= 1.655020D+00
MO Center= -1.8D-01, -1.0D-07, -4.9D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.744654 1 Lu s 8 12.073730 1 Lu s
7 8.217721 1 Lu s 6 -7.980780 1 Lu s
50 -6.580070 1 Lu dyy 52 -6.580073 1 Lu dzz
47 -6.539139 1 Lu dxx 53 -5.939981 1 Lu dxx
56 -5.305625 1 Lu dyy 58 -5.305623 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.929499D+00
MO Center= 1.7D+00, -5.4D-08, -2.8D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.846064 2 F dyy 148 -0.846064 2 F dzz
108 0.599740 1 Lu gxxyy 110 -0.599740 1 Lu gxxzz
98 -0.156851 1 Lu fxyy 100 0.156850 1 Lu fxzz
115 -0.110127 1 Lu gyyyy 119 0.110127 1 Lu gzzzz
88 -0.061972 1 Lu fxyy 90 0.061971 1 Lu fxzz
Vector 74 Occ=0.000000D+00 E= 1.929819D+00
MO Center= 1.7D+00, -5.0D-08, -2.6D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.693307 2 F dyz 109 1.193258 1 Lu gxxyz
99 -0.319226 1 Lu fxyz 116 -0.205129 1 Lu gyyyz
118 -0.205127 1 Lu gyzzz 89 -0.121182 1 Lu fxyz
69 0.114207 1 Lu fxyz 57 -0.077978 1 Lu dyz
51 0.059130 1 Lu dyz 79 0.055792 1 Lu fxyz
Vector 75 Occ=0.000000D+00 E= 1.970275D+00
MO Center= 1.1D+00, -3.2D-08, -1.6D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.330225 1 Lu gxxxy 107 -1.310616 1 Lu gxxxz
144 -1.042991 2 F dxy 145 1.027616 2 F dxz
111 -0.554856 1 Lu gxyyy 114 0.547209 1 Lu gxzzz
113 -0.519083 1 Lu gxyzz 112 0.509836 1 Lu gxyyz
54 -0.480654 1 Lu dxy 55 0.473569 1 Lu dxz
Vector 76 Occ=0.000000D+00 E= 1.970292D+00
MO Center= 1.1D+00, -3.3D-08, -1.8D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.330235 1 Lu gxxxz 106 1.310627 1 Lu gxxxy
145 -1.043008 2 F dxz 144 -1.027633 2 F dxy
114 -0.554835 1 Lu gxzzz 111 -0.547193 1 Lu gxyyy
112 -0.518722 1 Lu gxyyz 113 -0.509466 1 Lu gxyzz
55 -0.480695 1 Lu dxz 54 -0.473609 1 Lu dxy
Vector 77 Occ=0.000000D+00 E= 2.198416D+00
MO Center= 3.9D-01, -4.9D-08, -2.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.770694 1 Lu px 95 -2.367163 1 Lu fxxx
26 2.339286 1 Lu px 108 -1.794818 1 Lu gxxyy
110 -1.794809 1 Lu gxxzz 9 -1.667979 1 Lu s
133 1.637291 2 F s 88 -1.623961 1 Lu fxyy
90 -1.623962 1 Lu fxzz 98 -1.541595 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.383484D+00
MO Center= -1.8D-01, 2.4D-06, 1.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.495468 1 Lu gxyzz 112 4.297101 1 Lu gxyyz
111 -1.550047 1 Lu gxyyy 114 -1.484632 1 Lu gxzzz
Vector 79 Occ=0.000000D+00 E= 2.383486D+00
MO Center= -1.8D-01, 1.9D-06, 6.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.495872 1 Lu gxyyz 113 -4.297511 1 Lu gxyzz
114 -1.549659 1 Lu gxzzz 111 1.484237 1 Lu gxyyy
Vector 80 Occ=0.000000D+00 E= 2.385459D+00
MO Center= -1.9D-01, -1.9D-06, -9.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.418154 1 Lu gyyzz 115 -0.746939 1 Lu gyyyy
119 -0.746951 1 Lu gzzzz 8 0.457873 1 Lu s
47 -0.171770 1 Lu dxx 9 0.151528 1 Lu s
50 -0.130544 1 Lu dyy 52 -0.130542 1 Lu dzz
53 -0.097177 1 Lu dxx 6 -0.093864 1 Lu s
Vector 81 Occ=0.000000D+00 E= 2.389166D+00
MO Center= -1.9D-01, -8.0D-07, -4.2D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.956759 1 Lu gyyyz 118 -2.956814 1 Lu gyzzz
117 0.128191 1 Lu gyyzz
Vector 82 Occ=0.000000D+00 E= 2.398699D+00
MO Center= -9.0D-02, -4.3D-07, -2.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.315774 1 Lu gxxyy 110 -3.315772 1 Lu gxxzz
115 -0.532915 1 Lu gyyyy 119 0.532981 1 Lu gzzzz
146 -0.178064 2 F dyy 148 0.178064 2 F dzz
109 0.097159 1 Lu gxxyz 98 0.046416 1 Lu fxyy
100 -0.046416 1 Lu fxzz
Vector 83 Occ=0.000000D+00 E= 2.407013D+00
MO Center= -9.2D-02, -2.3D-07, -1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.670934 1 Lu gxxyz 116 -1.029119 1 Lu gyyyz
118 -1.029218 1 Lu gyzzz 147 -0.350794 2 F dyz
99 0.092627 1 Lu fxyz 51 -0.082325 1 Lu dyz
108 -0.049032 1 Lu gxxyy 110 0.048683 1 Lu gxxzz
89 0.038888 1 Lu fxyz 69 -0.033138 1 Lu fxyz
Vector 84 Occ=0.000000D+00 E= 2.629688D+00
MO Center= 4.1D-01, -8.3D-08, -6.0D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.100870 1 Lu gxxxy 107 -2.070193 1 Lu gxxxz
113 -1.425043 1 Lu gxyzz 112 1.407289 1 Lu gxyyz
111 -1.355913 1 Lu gxyyy 114 1.335095 1 Lu gxzzz
144 0.689865 2 F dxy 145 -0.679792 2 F dxz
27 0.536501 1 Lu py 28 -0.528668 1 Lu pz
Vector 85 Occ=0.000000D+00 E= 2.629722D+00
MO Center= 4.1D-01, -5.9D-08, -1.3D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.101012 1 Lu gxxxz 106 2.070332 1 Lu gxxxy
112 -1.425460 1 Lu gxyyz 113 -1.407732 1 Lu gxyzz
114 -1.355622 1 Lu gxzzz 111 -1.334799 1 Lu gxyyy
145 0.689832 2 F dxz 144 0.679759 2 F dxy
28 0.536491 1 Lu pz 27 0.528657 1 Lu py
Vector 86 Occ=0.000000D+00 E= 2.785483D+00
MO Center= -5.2D-02, 4.5D-07, 2.3D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.141356 1 Lu gxxyy 110 3.141398 1 Lu gxxzz
117 -2.414038 1 Lu gyyzz 53 -2.366795 1 Lu dxx
47 -1.824161 1 Lu dxx 23 1.679383 1 Lu px
26 -1.605724 1 Lu px 129 1.551809 2 F s
105 1.442598 1 Lu gxxxx 115 -1.156303 1 Lu gyyyy
Vector 87 Occ=0.000000D+00 E= 2.801373D+00
MO Center= -1.9D-01, 1.7D-07, 8.8D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.369466 1 Lu gyyyz 118 4.369477 1 Lu gyzzz
109 4.225038 1 Lu gxxyz 51 -3.866144 1 Lu dyz
57 -2.588955 1 Lu dyz 39 0.712340 1 Lu dyz
63 0.565279 1 Lu dyz 45 0.202311 1 Lu dyz
147 0.051121 2 F dyz 119 0.033459 1 Lu gzzzz
Vector 88 Occ=0.000000D+00 E= 2.811464D+00
MO Center= -1.9D-01, 4.5D-07, 2.4D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.186967 1 Lu gyyyy 119 -2.186977 1 Lu gzzzz
108 2.156394 1 Lu gxxyy 110 -2.156375 1 Lu gxxzz
50 -1.920157 1 Lu dyy 52 1.920157 1 Lu dzz
56 -1.327151 1 Lu dyy 58 1.327154 1 Lu dzz
38 0.355335 1 Lu dyy 40 -0.355336 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 2.832837D+00
MO Center= -2.0D-01, -2.1D-07, -8.2D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.322472 1 Lu gxyyz 113 3.310167 1 Lu gxyzz
111 3.260523 1 Lu gxyyy 114 3.275434 1 Lu gxzzz
106 2.891264 1 Lu gxxxy 107 2.903859 1 Lu gxxxz
48 -2.691882 1 Lu dxy 49 -2.703609 1 Lu dxz
54 -1.969676 1 Lu dxy 55 -1.978256 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.832850D+00
MO Center= -2.0D-01, -2.4D-07, -1.4D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -3.309750 1 Lu gxyyz 113 3.322067 1 Lu gxyzz
111 3.275510 1 Lu gxyyy 114 -3.260604 1 Lu gxzzz
106 2.903992 1 Lu gxxxy 107 -2.891394 1 Lu gxxxz
48 -2.703597 1 Lu dxy 49 2.691869 1 Lu dxz
54 -1.978336 1 Lu dxy 55 1.969754 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.249024D+00
MO Center= 6.1D-01, -5.4D-08, -2.8D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.498003 1 Lu px 26 5.318218 1 Lu px
88 -4.023778 1 Lu fxyy 90 -4.023777 1 Lu fxzz
98 -3.825030 1 Lu fxyy 100 -3.825030 1 Lu fxzz
95 -3.246471 1 Lu fxxx 85 -3.178494 1 Lu fxxx
129 -2.467586 2 F s 9 -2.272439 1 Lu s
Vector 92 Occ=0.000000D+00 E= 3.311141D+00
MO Center= -1.9D-01, -2.2D-07, -2.2D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.778215 1 Lu pz 24 13.629490 1 Lu py
28 8.687557 1 Lu pz 27 8.593779 1 Lu py
87 -7.255805 1 Lu fxxz 86 -7.177483 1 Lu fxxy
94 -7.153900 1 Lu fzzz 91 -7.078375 1 Lu fyyy
102 -7.111702 1 Lu fyyz 92 -7.038678 1 Lu fyyz
Vector 93 Occ=0.000000D+00 E= 3.311251D+00
MO Center= -1.9D-01, -7.8D-08, 7.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.777671 1 Lu py 25 -13.628954 1 Lu pz
27 8.687476 1 Lu py 28 -8.593705 1 Lu pz
86 -7.255306 1 Lu fxxy 87 7.176993 1 Lu fxxz
91 -7.153456 1 Lu fyyy 94 7.077935 1 Lu fzzz
103 -7.111559 1 Lu fyzz 93 -7.038502 1 Lu fyzz
Vector 94 Occ=0.000000D+00 E= 3.400611D+00
MO Center= -2.1D-01, -4.9D-09, -3.4D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.103245 1 Lu px 26 11.637140 1 Lu px
95 -9.694066 1 Lu fxxx 85 -9.536640 1 Lu fxxx
98 -9.569524 1 Lu fxyy 100 -9.569524 1 Lu fxzz
88 -8.931366 1 Lu fxyy 90 -8.931364 1 Lu fxzz
78 -3.105668 1 Lu fxyy 80 -3.105668 1 Lu fxzz
Vector 95 Occ=0.000000D+00 E= 3.561140D+00
MO Center= -1.9D-01, 3.1D-07, 1.5D-07, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.567778 1 Lu fyyz 93 -2.471774 1 Lu fyzz
102 -0.925890 1 Lu fyyz 103 0.872419 1 Lu fyzz
72 -0.707228 1 Lu fyyz 73 0.676768 1 Lu fyzz
104 0.634091 1 Lu fzzz 101 -0.620890 1 Lu fyyy
94 -0.534411 1 Lu fzzz 91 0.497829 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.561150D+00
MO Center= -1.9D-01, 3.2D-07, 1.7D-07, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.568081 1 Lu fyzz 92 2.472082 1 Lu fyyz
103 -0.925414 1 Lu fyzz 102 -0.871937 1 Lu fyyz
73 -0.707208 1 Lu fyzz 72 -0.676748 1 Lu fyyz
101 0.634572 1 Lu fyyy 104 0.621377 1 Lu fzzz
91 -0.534097 1 Lu fyyy 94 -0.497512 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.564169D+00
MO Center= -1.8D-01, -2.7D-07, -1.4D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.630905 1 Lu fxyy 90 -2.630906 1 Lu fxzz
98 -1.339703 1 Lu fxyy 100 1.339702 1 Lu fxzz
68 -0.803685 1 Lu fxyy 70 0.803685 1 Lu fxzz
78 -0.558335 1 Lu fxyy 80 0.558334 1 Lu fxzz
89 0.073425 1 Lu fxyz 146 0.049244 2 F dyy
Vector 98 Occ=0.000000D+00 E= 3.565303D+00
MO Center= -1.8D-01, -3.0D-07, -1.5D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.262536 1 Lu fxyz 99 -2.670922 1 Lu fxyz
69 -1.606629 1 Lu fxyz 79 -1.118754 1 Lu fxyz
147 0.098268 2 F dyz 116 0.038462 1 Lu gyyyz
118 0.038462 1 Lu gyzzz 88 -0.036714 1 Lu fxyy
90 0.036723 1 Lu fxzz 57 -0.032695 1 Lu dyz
Vector 99 Occ=0.000000D+00 E= 3.676955D+00
MO Center= -1.4D-01, -5.5D-08, -3.4D-08, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.160199 1 Lu fxxy 87 -2.128344 1 Lu fxxz
96 -1.584791 1 Lu fxxy 97 1.561422 1 Lu fxxz
91 -0.821919 1 Lu fyyy 94 0.810047 1 Lu fzzz
93 -0.804868 1 Lu fyzz 92 0.792257 1 Lu fyyz
66 -0.709482 1 Lu fxxy 67 0.699020 1 Lu fxxz
Vector 100 Occ=0.000000D+00 E= 3.676970D+00
MO Center= -1.4D-01, -4.8D-08, -1.9D-08, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.159972 1 Lu fxxz 86 2.128121 1 Lu fxxy
97 -1.585031 1 Lu fxxz 96 -1.561657 1 Lu fxxy
94 -0.822092 1 Lu fzzz 91 -0.810214 1 Lu fyyy
92 -0.805227 1 Lu fyyz 93 -0.792618 1 Lu fyzz
67 -0.709486 1 Lu fxxz 66 -0.699024 1 Lu fxxy
Vector 101 Occ=0.000000D+00 E= 3.966990D+00
MO Center= 1.5D+00, -2.4D-08, -1.2D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.721789 2 F s 8 7.090554 1 Lu s
7 4.966967 1 Lu s 133 4.339243 2 F s
6 -4.197321 1 Lu s 50 -3.459307 1 Lu dyy
52 -3.459307 1 Lu dzz 47 -3.441279 1 Lu dxx
26 3.242365 1 Lu px 146 2.294806 2 F dyy
Vector 102 Occ=0.000000D+00 E= 4.027535D+00
MO Center= -1.4D-01, 9.3D-08, 4.9D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 24.319121 1 Lu s 7 16.892179 1 Lu s
6 -14.251212 1 Lu s 47 -11.585255 1 Lu dxx
50 -11.604928 1 Lu dyy 52 -11.604928 1 Lu dzz
9 7.128996 1 Lu s 44 -5.775506 1 Lu dyy
46 -5.775506 1 Lu dzz 41 -5.705637 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.159533D+00
MO Center= 4.3D-01, -1.5D-07, -7.5D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 18.544354 1 Lu s 7 13.175684 1 Lu s
6 -10.974921 1 Lu s 47 -9.119189 1 Lu dxx
50 -8.816279 1 Lu dyy 52 -8.816278 1 Lu dzz
9 5.652709 1 Lu s 41 -4.524124 1 Lu dxx
44 -4.390117 1 Lu dyy 46 -4.390117 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.345522D+00
MO Center= 1.8D+00, 1.0D-09, -2.6D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.085553 2 F py 128 -1.067842 2 F pz
123 -0.898788 2 F py 124 0.884124 2 F pz
24 -0.834707 1 Lu py 25 0.821088 1 Lu pz
131 -0.671526 2 F py 132 0.660570 2 F pz
91 0.565517 1 Lu fyyy 93 0.565912 1 Lu fyzz
Vector 105 Occ=0.000000D+00 E= 6.345525D+00
MO Center= 1.8D+00, 5.2D-09, 5.8D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.085553 2 F pz 127 1.067842 2 F py
124 -0.898788 2 F pz 123 -0.884124 2 F py
25 -0.834786 1 Lu pz 24 -0.821166 1 Lu py
132 -0.671526 2 F pz 131 -0.660570 2 F py
92 0.565970 1 Lu fyyz 94 0.565572 1 Lu fzzz
Vector 106 Occ=0.000000D+00 E= 6.465919D+00
MO Center= 1.7D+00, -2.5D-09, -1.3D-09, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.580580 1 Lu px 126 -1.541084 2 F px
122 1.220736 2 F px 130 1.124134 2 F px
129 -1.112383 2 F s 133 1.052655 2 F s
47 -1.036121 1 Lu dxx 117 -0.889208 1 Lu gyyzz
29 -0.860560 1 Lu px 95 -0.842505 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.841507D+00
MO Center= -1.9D-01, 2.2D-07, 2.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.852041 1 Lu pz 24 18.622649 1 Lu py
87 -12.374367 1 Lu fxxz 92 -12.383886 1 Lu fyyz
94 -12.379034 1 Lu fzzz 86 -12.223796 1 Lu fxxy
91 -12.228335 1 Lu fyyy 93 -12.233413 1 Lu fyzz
22 10.278640 1 Lu pz 21 10.153570 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.841567D+00
MO Center= -1.9D-01, -6.3D-09, -1.8D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.852329 1 Lu py 25 -18.622934 1 Lu pz
86 -12.374468 1 Lu fxxy 91 -12.379132 1 Lu fyyy
93 -12.383942 1 Lu fyzz 87 12.223896 1 Lu fxxz
92 12.233466 1 Lu fyyz 94 12.228432 1 Lu fzzz
21 10.278457 1 Lu py 22 -10.153389 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.889840D+00
MO Center= -1.2D-01, 2.1D-07, 1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 26.723879 1 Lu px 85 -17.464132 1 Lu fxxx
88 -17.485807 1 Lu fxyy 90 -17.485807 1 Lu fxzz
20 14.232436 1 Lu px 26 9.477466 1 Lu px
95 -8.792685 1 Lu fxxx 98 -8.780484 1 Lu fxyy
100 -8.780484 1 Lu fxzz 75 -6.778199 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.053694D+00
MO Center= -1.9D-01, 2.4D-07, 1.2D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.580105 1 Lu dyz 45 -4.772747 1 Lu dyz
109 -4.751300 1 Lu gxxyz 116 -4.749466 1 Lu gyyyz
118 -4.749466 1 Lu gyzzz 57 1.689854 1 Lu dyz
39 1.543840 1 Lu dyz 63 -0.325148 1 Lu dyz
52 0.060219 1 Lu dzz 50 -0.059836 1 Lu dyy
Vector 111 Occ=0.000000D+00 E= 7.056420D+00
MO Center= -1.9D-01, 8.3D-07, 4.3D-07, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.795890 1 Lu dyy 52 -3.795888 1 Lu dzz
44 -2.387239 1 Lu dyy 46 2.387239 1 Lu dzz
108 -2.383218 1 Lu gxxyy 110 2.383218 1 Lu gxxzz
115 -2.383483 1 Lu gyyyy 119 2.383483 1 Lu gzzzz
56 0.852708 1 Lu dyy 58 -0.852708 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.063159D+00
MO Center= -1.8D-01, -6.9D-07, -3.1D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.454108 1 Lu dxy 49 -5.308694 1 Lu dxz
111 -3.463878 1 Lu gxyyy 113 -3.462863 1 Lu gxyzz
42 -3.424052 1 Lu dxy 106 -3.428559 1 Lu gxxxy
112 3.370494 1 Lu gxyyz 114 3.371541 1 Lu gxzzz
43 3.332762 1 Lu dxz 107 3.337150 1 Lu gxxxz
Vector 113 Occ=0.000000D+00 E= 7.063163D+00
MO Center= -1.8D-01, -7.5D-07, -4.4D-07, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.454096 1 Lu dxz 48 5.308683 1 Lu dxy
112 -3.462833 1 Lu gxyyz 114 -3.463856 1 Lu gxzzz
43 -3.424047 1 Lu dxz 107 -3.428541 1 Lu gxxxz
111 -3.371520 1 Lu gxyyy 113 -3.370463 1 Lu gxyzz
42 -3.332757 1 Lu dxy 106 -3.337132 1 Lu gxxxy
Vector 114 Occ=0.000000D+00 E= 7.246551D+00
MO Center= -1.3D-01, 7.9D-08, 4.1D-08, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.813034 1 Lu px 47 3.993218 1 Lu dxx
88 -3.670455 1 Lu fxyy 90 -3.670455 1 Lu fxzz
85 -3.603330 1 Lu fxxx 26 3.109600 1 Lu px
41 -3.011362 1 Lu dxx 105 -2.905839 1 Lu gxxxx
117 2.749305 1 Lu gyyzz 50 -2.555704 1 Lu dyy
Vector 115 Occ=0.000000D+00 E= 8.715946D+00
MO Center= -1.8D-01, -1.1D-07, -5.6D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.857879 1 Lu s 7 37.280173 1 Lu s
6 -31.043165 1 Lu s 47 -20.484299 1 Lu dxx
50 -20.198518 1 Lu dyy 52 -20.198516 1 Lu dzz
44 -14.545921 1 Lu dyy 46 -14.545923 1 Lu dzz
41 -14.396708 1 Lu dxx 9 6.718158 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.945967D+00
MO Center= 1.8D+00, -1.0D-10, -5.4D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974177 2 F dyy 142 -0.974177 2 F dzz
146 -0.449053 2 F dyy 148 0.449053 2 F dzz
78 -0.061992 1 Lu fxyy 80 0.061992 1 Lu fxzz
98 0.049470 1 Lu fxyy 100 -0.049470 1 Lu fxzz
68 0.045306 1 Lu fxyy 70 -0.045306 1 Lu fxzz
Vector 117 Occ=0.000000D+00 E= 8.945980D+00
MO Center= 1.8D+00, 6.0D-11, 2.9D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.948362 2 F dyz 147 -0.898105 2 F dyz
79 -0.123134 1 Lu fxyz 99 0.099264 1 Lu fxyz
69 0.090131 1 Lu fxyz 116 -0.082039 1 Lu gyyyz
118 -0.082039 1 Lu gyzzz 109 0.064421 1 Lu gxxyz
51 0.060556 1 Lu dyz 57 0.051959 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.071198D+00
MO Center= 1.8D+00, -1.8D-09, -5.4D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.393940 2 F dxy 139 -1.374729 2 F dxz
144 -0.711266 2 F dxy 145 0.701464 2 F dxz
54 -0.175376 1 Lu dxy 55 0.172959 1 Lu dxz
76 0.155635 1 Lu fxxy 77 -0.153490 1 Lu fxxz
96 -0.153460 1 Lu fxxy 27 -0.150787 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.071200D+00
MO Center= 1.8D+00, -2.4D-09, -1.6D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.393940 2 F dxz 138 1.374729 2 F dxy
145 -0.711266 2 F dxz 144 -0.701464 2 F dxy
55 -0.175372 1 Lu dxz 54 -0.172955 1 Lu dxy
77 0.155629 1 Lu fxxz 76 0.153485 1 Lu fxxy
97 -0.153468 1 Lu fxxz 28 -0.150779 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.582786D+00
MO Center= 1.8D+00, -3.1D-09, -1.6D-09, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.424660 2 F s 137 -1.159744 2 F dxx
26 -1.075090 1 Lu px 130 -0.848169 2 F px
98 0.744381 1 Lu fxyy 100 0.744382 1 Lu fxzz
53 -0.692853 1 Lu dxx 8 0.681668 1 Lu s
105 -0.652896 1 Lu gxxxx 146 -0.641427 2 F dyy
Vector 121 Occ=0.000000D+00 E= 1.075512D+01
MO Center= -1.9D-01, 8.2D-08, 4.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.141591 1 Lu fxyy 80 -3.141591 1 Lu fxzz
88 -2.187971 1 Lu fxyy 90 2.187971 1 Lu fxzz
68 -1.684587 1 Lu fxyy 70 1.684587 1 Lu fxzz
98 0.695380 1 Lu fxyy 100 -0.695380 1 Lu fxzz
79 0.090611 1 Lu fxyz 89 -0.063107 1 Lu fxyz
Vector 122 Occ=0.000000D+00 E= 1.075955D+01
MO Center= -1.9D-01, 3.3D-06, 1.7D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.282844 1 Lu fxyz 89 -4.373417 1 Lu fxyz
69 -3.369143 1 Lu fxyz 99 1.387210 1 Lu fxyz
141 0.054060 2 F dyz 147 -0.051470 2 F dyz
78 -0.045315 1 Lu fxyy 80 0.045290 1 Lu fxzz
88 0.031589 1 Lu fxyy 90 -0.031479 1 Lu fxzz
Vector 123 Occ=0.000000D+00 E= 1.075969D+01
MO Center= -1.9D-01, -8.8D-07, 7.6D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.755165 1 Lu fyyz 83 -2.637121 1 Lu fyzz
92 -1.939975 1 Lu fyyz 93 1.858306 1 Lu fyzz
72 -1.483234 1 Lu fyyz 73 1.419977 1 Lu fyzz
84 -0.949127 1 Lu fzzz 81 0.910269 1 Lu fyyy
94 0.634681 1 Lu fzzz 91 -0.607295 1 Lu fyyy
Vector 124 Occ=0.000000D+00 E= 1.075969D+01
MO Center= -1.9D-01, -2.5D-06, -2.5D-06, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.755117 1 Lu fyzz 82 2.637055 1 Lu fyyz
93 -1.939918 1 Lu fyzz 92 -1.858237 1 Lu fyyz
73 -1.483186 1 Lu fyzz 72 -1.419920 1 Lu fyyz
81 -0.949162 1 Lu fyyy 84 -0.910298 1 Lu fzzz
91 0.634731 1 Lu fyyy 94 0.607342 1 Lu fzzz
Vector 125 Occ=0.000000D+00 E= 1.081995D+01
MO Center= -1.8D-01, -1.6D-08, -9.3D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.838536 1 Lu fxxy 77 -2.797116 1 Lu fxxz
86 -2.015155 1 Lu fxxy 87 1.985749 1 Lu fxxz
66 -1.511651 1 Lu fxxy 67 1.489592 1 Lu fxxz
83 -0.773038 1 Lu fyzz 82 0.765284 1 Lu fyyz
96 0.713899 1 Lu fxxy 97 -0.703482 1 Lu fxxz
Vector 126 Occ=0.000000D+00 E= 1.081996D+01
MO Center= -1.8D-01, -1.5D-08, -6.6D-09, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.838529 1 Lu fxxz 76 2.797108 1 Lu fxxy
87 -2.015129 1 Lu fxxz 86 -1.985723 1 Lu fxxy
67 -1.511645 1 Lu fxxz 66 -1.489587 1 Lu fxxy
82 -0.773327 1 Lu fyyz 83 -0.765586 1 Lu fyzz
97 0.713914 1 Lu fxxz 96 0.703497 1 Lu fxxy
Vector 127 Occ=0.000000D+00 E= 1.102306D+01
MO Center= -1.7D-01, -1.6D-08, -8.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.415508 1 Lu fxyy 80 2.415510 1 Lu fxzz
88 -2.179851 1 Lu fxyy 90 -2.179852 1 Lu fxzz
75 -1.746101 1 Lu fxxx 68 -1.294394 1 Lu fxyy
70 -1.294395 1 Lu fxzz 98 1.085245 1 Lu fxyy
100 1.085245 1 Lu fxzz 85 1.068307 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.338941D+01
MO Center= -1.9D-01, 4.8D-09, 3.8D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.098650 1 Lu pz 21 22.831684 1 Lu py
25 16.635215 1 Lu pz 24 16.442952 1 Lu py
87 -13.659510 1 Lu fxxz 92 -13.668879 1 Lu fyyz
94 -13.667767 1 Lu fzzz 86 -13.501638 1 Lu fxxy
91 -13.509784 1 Lu fyyy 93 -13.510946 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.338942D+01
MO Center= -1.9D-01, 3.0D-09, 2.0D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.098680 1 Lu py 22 -22.831714 1 Lu pz
24 16.635404 1 Lu py 25 -16.443138 1 Lu pz
86 -13.659617 1 Lu fxxy 91 -13.667875 1 Lu fyyy
93 -13.668957 1 Lu fyzz 87 13.501744 1 Lu fxxz
92 13.511022 1 Lu fyyz 94 13.509891 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.341125D+01
MO Center= -1.9D-01, -5.4D-09, -2.7D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.672773 1 Lu px 23 23.947815 1 Lu px
85 -19.584309 1 Lu fxxx 88 -19.571735 1 Lu fxyy
90 -19.571736 1 Lu fxzz 75 -14.053301 1 Lu fxxx
78 -14.054120 1 Lu fxyy 80 -14.054119 1 Lu fxzz
17 -11.005318 1 Lu px 26 6.612189 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.016896D+01
MO Center= -1.9D-01, -9.3D-10, -3.0D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.265886 1 Lu s 7 32.013905 1 Lu s
41 -15.192210 1 Lu dxx 44 -15.209682 1 Lu dyy
46 -15.209682 1 Lu dzz 47 -15.059040 1 Lu dxx
50 -15.019509 1 Lu dyy 52 -15.019508 1 Lu dzz
6 -12.396445 1 Lu s 5 -11.171862 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.276797D+01
MO Center= 1.8D+00, 9.4D-10, 5.0D-10, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.490246 2 F s 129 5.632011 2 F s
137 -3.375177 2 F dxx 140 -3.370906 2 F dyy
142 -3.370906 2 F dzz 133 -3.001510 2 F s
146 -2.763188 2 F dyy 148 -2.763188 2 F dzz
143 -2.748977 2 F dxx 121 -2.131663 2 F s
Vector 133 Occ=0.000000D+00 E= 2.515287D+01
MO Center= -1.9D-01, -4.5D-09, -4.5D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.961116 1 Lu pz 21 23.670471 1 Lu py
25 11.487237 1 Lu pz 24 11.347898 1 Lu py
77 -11.153403 1 Lu fxxz 82 -11.152979 1 Lu fyyz
84 -11.152257 1 Lu fzzz 76 -11.018113 1 Lu fxxy
81 -11.016971 1 Lu fyyy 83 -11.017727 1 Lu fyzz
Vector 134 Occ=0.000000D+00 E= 2.515288D+01
MO Center= -1.9D-01, -1.6D-09, 1.3D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.961174 1 Lu py 22 -23.670528 1 Lu pz
24 11.487316 1 Lu py 25 -11.347976 1 Lu pz
76 -11.153429 1 Lu fxxy 81 -11.152283 1 Lu fyyy
83 -11.153004 1 Lu fyzz 77 11.018139 1 Lu fxxz
82 11.017752 1 Lu fyyz 84 11.016996 1 Lu fzzz
Vector 135 Occ=0.000000D+00 E= 2.517110D+01
MO Center= -1.9D-01, -2.1D-09, -1.1D-09, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.885516 1 Lu px 23 16.497660 1 Lu px
75 -15.785275 1 Lu fxxx 78 -15.786288 1 Lu fxyy
80 -15.786288 1 Lu fxzz 85 -15.079052 1 Lu fxxx
88 -15.075709 1 Lu fxyy 90 -15.075709 1 Lu fxzz
26 4.243193 1 Lu px 98 -4.194591 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.446816D+01
MO Center= -1.9D-01, 1.7D-09, 1.7D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.759815 1 Lu pz 21 22.475163 1 Lu py
77 -13.386509 1 Lu fxxz 82 -13.386005 1 Lu fyyz
84 -13.385883 1 Lu fzzz 76 -13.219087 1 Lu fxxy
81 -13.218467 1 Lu fyyy 83 -13.218596 1 Lu fyzz
19 12.641704 1 Lu pz 18 12.483597 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.446817D+01
MO Center= -1.9D-01, 7.0D-10, -6.9D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.759837 1 Lu py 22 -22.475185 1 Lu pz
76 -13.386519 1 Lu fxxy 81 -13.385893 1 Lu fyyy
83 -13.386015 1 Lu fyzz 77 13.219097 1 Lu fxxz
82 13.218605 1 Lu fyyz 84 13.218477 1 Lu fzzz
18 12.641697 1 Lu py 19 -12.483591 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.451884D+01
MO Center= -1.9D-01, -3.1D-09, -1.6D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.196146 1 Lu px 75 -18.926868 1 Lu fxxx
78 -18.926643 1 Lu fxyy 80 -18.926643 1 Lu fxzz
17 17.707397 1 Lu px 65 -17.101982 1 Lu fxxx
68 -17.102104 1 Lu fxyy 70 -17.102104 1 Lu fxzz
23 13.970750 1 Lu px 85 -13.155730 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.101243D+01
MO Center= -1.9D-01, -7.6D-11, -4.2D-12, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296830 1 Lu s 35 -8.058254 1 Lu dxx
38 -8.058146 1 Lu dyy 40 -8.058146 1 Lu dzz
8 3.417899 1 Lu s 5 2.680956 1 Lu s
2 -2.311259 1 Lu s 7 2.270271 1 Lu s
3 2.079073 1 Lu s 41 -1.833143 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.452026D+01
MO Center= 1.8D+00, 2.0D-10, 1.1D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.129757 2 F s 129 4.729340 2 F s
121 -4.171701 2 F s 120 2.754318 2 F s
133 -2.725054 2 F s 146 -2.086524 2 F dyy
148 -2.086524 2 F dzz 143 -2.069995 2 F dxx
137 -2.059294 2 F dxx 140 -2.054103 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.033398D+02
MO Center= -1.9D-01, -1.8D-10, -3.6D-10, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.947965 1 Lu s 3 -11.333183 1 Lu s
7 10.701088 1 Lu s 5 -9.128469 1 Lu s
4 8.413188 1 Lu s 6 -7.563700 1 Lu s
2 6.419917 1 Lu s 41 -4.952077 1 Lu dxx
44 -4.956173 1 Lu dyy 46 -4.956173 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.265090D+02
MO Center= -1.9D-01, 1.4D-09, 1.4D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.440410 1 Lu pz 21 9.306841 1 Lu py
16 5.159368 1 Lu pz 15 5.086370 1 Lu py
25 4.071958 1 Lu pz 77 -4.047965 1 Lu fxxz
82 -4.047779 1 Lu fyyz 84 -4.047744 1 Lu fzzz
24 4.014345 1 Lu py 76 -3.990691 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.265090D+02
MO Center= -1.9D-01, 9.1D-11, -9.1D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.440415 1 Lu py 22 -9.306846 1 Lu pz
15 5.159368 1 Lu py 16 -5.086370 1 Lu pz
24 4.071963 1 Lu py 76 -4.047967 1 Lu fxxy
81 -4.047747 1 Lu fyyy 83 -4.047781 1 Lu fyzz
25 -4.014350 1 Lu pz 77 3.990694 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.265254D+02
MO Center= -1.9D-01, -1.1D-09, -5.9D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.362823 1 Lu px 14 7.241948 1 Lu px
23 5.854011 1 Lu px 75 -5.743369 1 Lu fxxx
78 -5.743160 1 Lu fxyy 80 -5.743160 1 Lu fxzz
85 -5.448097 1 Lu fxxx 88 -5.447860 1 Lu fxyy
90 -5.447860 1 Lu fxzz 11 4.675345 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.541361D+02
MO Center= -1.9D-01, 3.6D-11, 4.6D-11, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313456 1 Lu s 3 18.950557 1 Lu s
35 -18.179524 1 Lu dxx 38 -18.179397 1 Lu dyy
40 -18.179397 1 Lu dzz 2 -14.812997 1 Lu s
4 -8.170536 1 Lu s 5 7.901494 1 Lu s
8 6.240934 1 Lu s 7 3.551784 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387379D+02
MO Center= -1.9D-01, -2.6D-10, -1.9D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.265302 1 Lu s 35 -86.278027 1 Lu dxx
38 -86.275690 1 Lu dyy 40 -86.275690 1 Lu dzz
8 60.526968 1 Lu s 7 41.449467 1 Lu s
2 -34.743800 1 Lu s 3 32.218208 1 Lu s
41 -27.917689 1 Lu dxx 44 -27.929453 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.725973D+02
MO Center= -1.9D-01, -1.2D-10, -6.9D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.302148 1 Lu s 35 -66.600360 1 Lu dxx
38 -66.598244 1 Lu dyy 40 -66.598244 1 Lu dzz
8 52.177796 1 Lu s 7 36.579635 1 Lu s
41 -23.670854 1 Lu dxx 44 -23.681526 1 Lu dyy
46 -23.681526 1 Lu dzz 47 -16.078128 1 Lu dxx
Line search:
step= 1.00 grad=-1.3D-02 hess= 1.9D-03 energy= -1336.123910 mode=downhill
new step= 3.55 predicted energy= -1336.136102
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 Lu 71.0000 -0.06183688 0.00000000 -0.00000000
2 F 9.0000 1.69859813 0.00000000 -0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 192.0799469773
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
20.5922777577 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.65D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1040400594 9.94D-01 5.08D-01 134.3
2 -1336.1140163861 8.03D-01 4.01D-01 138.8
3 -1336.1176644888 9.10D-01 4.68D-01 143.3
4 -1336.1192799928 1.23D-01 1.47D-02 145.5
5 -1336.1196206325 9.17D-03 1.78D-03 151.0
6 -1336.1196287751 1.31D-02 2.50D-03 164.6
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
7 -1336.1196644947 1.44D-02 3.38D-03 170.9
8 -1336.1364043990 5.52D-01 1.18D-01 190.1
9 -1336.1365656010 6.07D-01 1.31D-01 221.9
10 -1336.1462952443 6.35D-01 1.49D-01 234.9
11 -1336.1726992698 3.08D-01 5.21D-02 239.5
12 -1336.1805504916 1.59D-01 2.01D-02 244.3
13 -1336.1810574125 5.16D-02 1.17D-02 248.5
14 -1336.1813115826 2.24D-02 3.04D-03 251.0
15 -1336.1813595900 1.08D-02 2.13D-03 253.4
16 -1336.1813703599 7.06D-03 9.78D-04 257.9
17 -1336.1813748232 5.88D-03 7.03D-04 262.5
18 -1336.1813758193 2.07D-03 4.86D-04 267.1
19 -1336.1813761021 8.30D-04 1.08D-04 269.5
20 -1336.1813761243 4.59D-04 7.61D-05 274.0
Total DFT energy = -1336.181376124313
One electron energy = -2609.003310954311
Coulomb energy = 1232.805840592118
Exchange-Corr. energy = -76.314014494851
Nuclear repulsion energy = 116.330108732731
Numeric. integr. density = 50.999998672118
Total iterative time = 141.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.543826D+01
MO Center= 1.7D+00, -3.0D-12, -3.2D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550071 2 F s 121 0.467520 2 F s
Vector 2 Occ=1.000000D+00 E=-1.952236D+01
MO Center= -6.2D-02, -2.2D-09, -2.3D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020313 1 Lu s 5 -1.001794 1 Lu s
3 -0.598925 1 Lu s 6 -0.447653 1 Lu s
2 0.207801 1 Lu s 8 0.053442 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.293308D+01
MO Center= -6.2D-02, -1.9D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.330559 1 Lu pz 15 0.326737 1 Lu py
19 0.267882 1 Lu pz 18 -0.264784 1 Lu py
13 -0.203838 1 Lu pz 12 0.201481 1 Lu py
Vector 4 Occ=1.000000D+00 E=-1.293308D+01
MO Center= -6.2D-02, 1.9D-09, 1.8D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.330559 1 Lu py 16 0.326737 1 Lu pz
18 -0.267883 1 Lu py 19 -0.264785 1 Lu pz
12 0.203837 1 Lu py 13 0.201481 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.292936D+01
MO Center= -6.2D-02, -4.7D-10, -4.8D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465222 1 Lu px 17 -0.376476 1 Lu px
11 0.286806 1 Lu px 20 0.033017 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.250733D+00
MO Center= -6.2D-02, 2.6D-10, 2.1D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445496 1 Lu dyz 45 0.399865 1 Lu dyz
51 0.090700 1 Lu dyz 109 -0.026650 1 Lu gxxyz
116 -0.025813 1 Lu gyyyz 118 -0.025813 1 Lu gyzzz
Vector 7 Occ=1.000000D+00 E=-6.250733D+00
MO Center= -6.2D-02, -1.9D-10, -1.5D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722744 1 Lu dyy 40 -0.722752 1 Lu dzz
44 0.199933 1 Lu dyy 46 -0.199935 1 Lu dzz
50 0.045347 1 Lu dyy 52 -0.045347 1 Lu dzz
39 0.030674 1 Lu dyz
Vector 8 Occ=1.000000D+00 E=-6.248673D+00
MO Center= -6.1D-02, -1.6D-10, -1.4D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835503 1 Lu dxx 38 -0.417668 1 Lu dyy
40 -0.417673 1 Lu dzz 41 0.232027 1 Lu dxx
44 -0.112918 1 Lu dyy 46 -0.112920 1 Lu dzz
47 0.055553 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.248100D+00
MO Center= -6.2D-02, -4.1D-11, -5.0D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.027973 1 Lu dxz 36 1.017277 1 Lu dxy
43 -0.283997 1 Lu dxz 42 0.281042 1 Lu dxy
49 -0.064325 1 Lu dxz 48 0.063655 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.248099D+00
MO Center= -6.2D-02, -2.5D-10, -2.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.027972 1 Lu dxy 37 1.017276 1 Lu dxz
42 0.283998 1 Lu dxy 43 0.281044 1 Lu dxz
48 0.064324 1 Lu dxy 49 0.063654 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.835812D+00
MO Center= -5.7D-02, -4.9D-10, -7.7D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.777003 1 Lu s 8 -0.731324 1 Lu s
7 -0.584267 1 Lu s 4 -0.531191 1 Lu s
6 0.305363 1 Lu s 3 0.277176 1 Lu s
2 -0.086676 1 Lu s 108 0.048260 1 Lu gxxyy
110 0.048260 1 Lu gxxzz 117 0.047908 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.690354D+00
MO Center= 4.5D-01, -3.3D-09, -4.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.413596 1 Lu px 20 0.356312 1 Lu px
125 0.294057 2 F s 14 0.285139 1 Lu px
129 0.195422 2 F s 11 0.140486 1 Lu px
121 -0.099188 2 F s 17 -0.090560 1 Lu px
95 0.066541 1 Lu fxxx 120 -0.064816 2 F s
Vector 13 Occ=1.000000D+00 E=-1.618035D+00
MO Center= -6.1D-02, -3.9D-09, -5.7D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.366906 1 Lu py 25 -0.367374 1 Lu pz
21 0.309427 1 Lu py 22 -0.309823 1 Lu pz
15 0.251242 1 Lu py 16 -0.251561 1 Lu pz
12 0.123667 1 Lu py 13 -0.123824 1 Lu pz
27 0.079481 1 Lu py 28 -0.079582 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.618032D+00
MO Center= -6.1D-02, -9.0D-09, -9.9D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.367428 1 Lu py 25 0.366963 1 Lu pz
21 0.309926 1 Lu py 22 0.309535 1 Lu pz
15 0.251562 1 Lu py 16 0.251243 1 Lu pz
12 0.123826 1 Lu py 13 0.123669 1 Lu pz
27 0.079580 1 Lu py 28 0.079479 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.441879D+00
MO Center= 1.1D+00, -2.8D-09, -3.4D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.502634 2 F s 129 0.404278 2 F s
23 -0.290708 1 Lu px 20 -0.263469 1 Lu px
14 -0.211498 1 Lu px 121 -0.168421 2 F s
120 -0.109606 2 F s 11 -0.103709 1 Lu px
88 -0.069314 1 Lu fxyy 90 -0.069314 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.347680D-01
MO Center= -6.2D-02, -1.6D-09, -2.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.168869 1 Lu fyzz 72 1.109690 1 Lu fyyz
83 0.537375 1 Lu fyzz 82 0.510167 1 Lu fyyz
71 -0.390097 1 Lu fyyy 93 0.385516 1 Lu fyzz
74 -0.370358 1 Lu fzzz 92 0.365997 1 Lu fyyz
81 -0.179347 1 Lu fyyy 84 -0.170272 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.347676D-01
MO Center= -6.2D-02, -1.7D-09, -1.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.168946 1 Lu fyyz 73 -1.109775 1 Lu fyzz
82 0.537422 1 Lu fyyz 83 -0.510218 1 Lu fyzz
74 -0.390019 1 Lu fzzz 92 0.385552 1 Lu fyyz
71 0.370272 1 Lu fyyy 93 -0.366036 1 Lu fyzz
84 -0.179299 1 Lu fzzz 81 0.170221 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.331959D-01
MO Center= 2.0D-03, 4.8D-09, 5.1D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.000432 1 Lu fxyy 70 1.000438 1 Lu fxzz
65 -0.668300 1 Lu fxxx 78 0.456972 1 Lu fxyy
80 0.456975 1 Lu fxzz 88 0.328865 1 Lu fxyy
90 0.328867 1 Lu fxzz 75 -0.310209 1 Lu fxxx
85 -0.221231 1 Lu fxxx 98 0.121589 1 Lu fxyy
Vector 19 Occ=1.000000D+00 E=-9.325477D-01
MO Center= -3.8D-02, 4.1D-09, 3.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.173753 1 Lu fxxz 66 1.162612 1 Lu fxxy
77 -0.538790 1 Lu fxxz 76 0.533675 1 Lu fxxy
87 -0.385525 1 Lu fxxz 86 0.381865 1 Lu fxxy
72 0.294715 1 Lu fyyz 74 0.293297 1 Lu fzzz
71 -0.290520 1 Lu fyyy 73 -0.291898 1 Lu fyzz
Vector 20 Occ=1.000000D+00 E=-9.325465D-01
MO Center= -3.8D-02, -1.5D-08, -1.3D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.173753 1 Lu fxxy 67 1.162613 1 Lu fxxz
76 0.538802 1 Lu fxxy 77 0.533688 1 Lu fxxz
86 0.385537 1 Lu fxxy 87 0.381879 1 Lu fxxz
73 -0.295013 1 Lu fyzz 71 -0.293195 1 Lu fyyy
72 -0.292213 1 Lu fyyz 74 -0.290412 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.318148D-01
MO Center= -6.2D-02, 7.0D-09, 7.4D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.633826 1 Lu fxyz 79 1.211499 1 Lu fxyz
89 0.864692 1 Lu fxyz 99 0.329063 1 Lu fxyz
Vector 22 Occ=1.000000D+00 E=-9.318067D-01
MO Center= -6.2D-02, -4.5D-09, -6.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.316913 1 Lu fxyy 70 -1.316908 1 Lu fxzz
78 0.605759 1 Lu fxyy 80 -0.605756 1 Lu fxzz
88 0.432329 1 Lu fxyy 90 -0.432328 1 Lu fxzz
98 0.164556 1 Lu fxyy 100 -0.164556 1 Lu fxzz
Vector 23 Occ=1.000000D+00 E=-7.358546D-01
MO Center= 1.5D+00, 1.3D-08, 1.6D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433542 2 F px 130 0.341100 2 F px
122 0.296148 2 F px 68 -0.192628 1 Lu fxyy
70 -0.192628 1 Lu fxzz 53 -0.148685 1 Lu dxx
65 0.127967 1 Lu fxxx 23 0.094799 1 Lu px
5 -0.091431 1 Lu s 20 0.090425 1 Lu px
Vector 24 Occ=1.000000D+00 E=-7.340564D-01
MO Center= 1.6D+00, 1.3D-09, -2.1D-09, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.307300 2 F pz 127 0.305637 2 F py
132 -0.279641 2 F pz 131 0.278128 2 F py
124 -0.210820 2 F pz 123 0.209680 2 F py
67 0.155802 1 Lu fxxz 66 -0.154959 1 Lu fxxy
55 -0.123910 1 Lu dxz 54 0.123239 1 Lu dxy
Vector 25 Occ=1.000000D+00 E=-7.340554D-01
MO Center= 1.6D+00, -1.6D-08, -1.6D-08, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307298 2 F py 128 0.305635 2 F pz
131 0.279641 2 F py 132 0.278127 2 F pz
123 0.210819 2 F py 124 0.209678 2 F pz
66 -0.155802 1 Lu fxxy 67 -0.154959 1 Lu fxxz
54 0.123918 1 Lu dxy 55 0.123248 1 Lu dxz
Vector 26 Occ=1.000000D+00 E=-4.473192D-01
MO Center= -3.6D-01, 3.0D-07, 3.6D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.901735 1 Lu s 8 -0.559970 1 Lu s
7 -0.389885 1 Lu s 5 0.231502 1 Lu s
6 0.193540 1 Lu s 56 0.155337 1 Lu dyy
58 0.155335 1 Lu dzz 29 -0.152086 1 Lu px
4 -0.149044 1 Lu s 10 0.140740 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.298034D-01
MO Center= -6.4D-02, 4.5D-08, 4.7D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.947323 1 Lu dyz 63 0.620793 1 Lu dyz
51 0.505478 1 Lu dyz 39 -0.392046 1 Lu dyz
45 0.138517 1 Lu dyz
Vector 28 Occ=0.000000D+00 E=-2.297962D-01
MO Center= -6.4D-02, 6.4D-08, 6.4D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.473713 1 Lu dyy 58 -0.473713 1 Lu dzz
62 0.310280 1 Lu dyy 64 -0.310280 1 Lu dzz
50 0.252765 1 Lu dyy 52 -0.252764 1 Lu dzz
38 -0.196042 1 Lu dyy 40 0.196043 1 Lu dzz
44 0.069265 1 Lu dyy 46 -0.069265 1 Lu dzz
Vector 29 Occ=0.000000D+00 E=-2.200710D-01
MO Center= -7.1D-01, -3.7D-07, -3.8D-07, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.439475 1 Lu dxz 54 0.422693 1 Lu dxy
61 0.362884 1 Lu dxz 60 0.349027 1 Lu dxy
28 -0.318954 1 Lu pz 31 -0.310587 1 Lu pz
27 -0.306774 1 Lu py 30 -0.298727 1 Lu py
49 0.225521 1 Lu dxz 48 0.216909 1 Lu dxy
Vector 30 Occ=0.000000D+00 E=-2.200708D-01
MO Center= -7.1D-01, -1.4D-08, -6.9D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.439469 1 Lu dxy 55 -0.422687 1 Lu dxz
60 0.362879 1 Lu dxy 61 -0.349022 1 Lu dxz
27 -0.318965 1 Lu py 30 -0.310588 1 Lu py
28 0.306785 1 Lu pz 31 0.298728 1 Lu pz
48 0.225518 1 Lu dxy 49 -0.216907 1 Lu dxz
Vector 31 Occ=0.000000D+00 E=-2.052165D-01
MO Center= -1.0D+00, -2.0D-08, -2.3D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.434339 1 Lu px 29 0.310218 1 Lu px
32 0.289031 1 Lu px 59 -0.286447 1 Lu dxx
53 -0.281052 1 Lu dxx 10 -0.266489 1 Lu s
23 -0.229755 1 Lu px 9 -0.225330 1 Lu s
62 0.225683 1 Lu dyy 64 0.225683 1 Lu dzz
Vector 32 Occ=0.000000D+00 E=-1.545017D-01
MO Center= 4.2D-01, -1.0D-07, -1.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.553124 1 Lu dxz 54 0.531106 1 Lu dxy
61 0.442701 1 Lu dxz 60 0.425078 1 Lu dxy
34 0.338805 1 Lu pz 33 0.325318 1 Lu py
28 0.318285 1 Lu pz 27 0.305615 1 Lu py
49 0.289578 1 Lu dxz 48 0.278050 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.544991D-01
MO Center= 4.2D-01, -1.9D-08, -3.6D-08, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.553121 1 Lu dxy 55 -0.531103 1 Lu dxz
60 0.442711 1 Lu dxy 61 -0.425088 1 Lu dxz
33 0.338814 1 Lu py 34 -0.325327 1 Lu pz
27 0.318288 1 Lu py 28 -0.305618 1 Lu pz
48 0.289583 1 Lu dxy 49 -0.278055 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.039672D-01
MO Center= 6.9D-01, -1.6D-07, -1.9D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.087091 1 Lu s 62 -1.304010 1 Lu dyy
64 -1.304010 1 Lu dzz 59 -1.203431 1 Lu dxx
56 -0.609420 1 Lu dyy 58 -0.609420 1 Lu dzz
53 -0.447377 1 Lu dxx 32 0.200307 1 Lu px
50 -0.187712 1 Lu dyy 52 -0.187712 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-8.913954D-02
MO Center= -7.8D-01, -1.2D-07, -1.5D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -1.392248 1 Lu px 10 1.352209 1 Lu s
59 -0.999092 1 Lu dxx 26 -0.980437 1 Lu px
29 0.836306 1 Lu px 53 -0.593415 1 Lu dxx
62 -0.486013 1 Lu dyy 64 -0.486013 1 Lu dzz
9 0.468649 1 Lu s 95 0.464912 1 Lu fxxx
Vector 36 Occ=0.000000D+00 E=-5.024744D-02
MO Center= -8.9D-03, -5.9D-08, 5.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.385148 1 Lu pz 30 1.363625 1 Lu py
34 1.103626 1 Lu pz 33 -1.086477 1 Lu py
28 1.067736 1 Lu pz 27 -1.051144 1 Lu py
102 -0.491600 1 Lu fyyz 104 -0.491599 1 Lu fzzz
101 0.483960 1 Lu fyyy 103 0.483961 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.024662D-02
MO Center= -8.9D-03, 3.5D-07, 3.4D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.385152 1 Lu py 31 1.363629 1 Lu pz
33 -1.103629 1 Lu py 34 -1.086480 1 Lu pz
27 -1.067750 1 Lu py 28 -1.051159 1 Lu pz
101 0.491603 1 Lu fyyy 103 0.491605 1 Lu fyzz
102 0.483966 1 Lu fyyz 104 0.483964 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 9.505445D-03
MO Center= -1.5D-01, 4.6D-08, 5.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.153328 2 F s 29 -4.627998 1 Lu px
9 -4.583733 1 Lu s 59 -2.265570 1 Lu dxx
134 -1.710626 2 F px 10 1.003353 1 Lu s
32 0.941527 1 Lu px 26 0.819107 1 Lu px
62 0.543744 1 Lu dyy 64 0.543744 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 6.065046D-02
MO Center= -1.4D-01, 3.2D-08, 3.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.458004 1 Lu dxz 60 1.409136 1 Lu dxy
55 -0.731733 1 Lu dxz 54 -0.707208 1 Lu dxy
49 -0.310003 1 Lu dxz 48 -0.299613 1 Lu dxy
37 0.214932 1 Lu dxz 36 0.207728 1 Lu dxy
31 0.127195 1 Lu pz 30 0.122932 1 Lu py
Vector 40 Occ=0.000000D+00 E= 6.065205D-02
MO Center= -1.4D-01, 2.6D-08, 3.4D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.457996 1 Lu dxy 61 -1.409128 1 Lu dxz
54 -0.731732 1 Lu dxy 55 0.707207 1 Lu dxz
48 -0.310007 1 Lu dxy 49 0.299616 1 Lu dxz
36 0.214933 1 Lu dxy 37 -0.207729 1 Lu dxz
30 0.127194 1 Lu py 31 -0.122931 1 Lu pz
Vector 41 Occ=0.000000D+00 E= 6.374992D-02
MO Center= -6.2D-02, -1.5D-08, -2.1D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.932156 1 Lu dyy 64 -0.932160 1 Lu dzz
56 -0.522384 1 Lu dyy 58 0.522383 1 Lu dzz
50 -0.238275 1 Lu dyy 52 0.238273 1 Lu dzz
38 0.164243 1 Lu dyy 40 -0.164243 1 Lu dzz
44 -0.059649 1 Lu dyy 46 0.059648 1 Lu dzz
Vector 42 Occ=0.000000D+00 E= 6.376516D-02
MO Center= -6.2D-02, -1.9D-08, -2.4D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.864119 1 Lu dyz 57 -1.044539 1 Lu dyz
51 -0.476560 1 Lu dyz 39 0.328588 1 Lu dyz
45 -0.119398 1 Lu dyz 109 0.048950 1 Lu gxxyz
116 0.040486 1 Lu gyyyz 118 0.040485 1 Lu gyzzz
Vector 43 Occ=0.000000D+00 E= 8.136427D-02
MO Center= 7.5D-01, -1.9D-08, -2.3D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.404331 1 Lu s 10 2.572465 1 Lu s
62 -2.115611 1 Lu dyy 64 -2.115609 1 Lu dzz
133 -1.888836 2 F s 53 -1.465245 1 Lu dxx
26 1.031861 1 Lu px 134 0.989331 2 F px
59 -0.826204 1 Lu dxx 129 0.702982 2 F s
Vector 44 Occ=0.000000D+00 E= 1.434616D-01
MO Center= -1.1D+00, -7.9D-09, -9.4D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.065599 1 Lu s 10 3.718888 1 Lu s
59 -3.690661 1 Lu dxx 62 -2.480409 1 Lu dyy
64 -2.480408 1 Lu dzz 133 1.660458 2 F s
56 -1.534525 1 Lu dyy 58 -1.534526 1 Lu dzz
129 -0.883036 2 F s 26 -0.848615 1 Lu px
Vector 45 Occ=0.000000D+00 E= 1.480085D-01
MO Center= 2.2D+00, -2.8D-08, -3.2D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.018889 2 F px 10 1.898633 1 Lu s
62 -0.978137 1 Lu dyy 64 -0.978137 1 Lu dzz
26 -0.944522 1 Lu px 32 0.697769 1 Lu px
130 0.563815 2 F px 133 -0.511439 2 F s
95 0.457812 1 Lu fxxx 9 -0.450223 1 Lu s
Vector 46 Occ=0.000000D+00 E= 1.732580D-01
MO Center= 1.6D+00, 3.5D-08, 3.7D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.737557 2 F pz 135 1.634647 2 F py
61 -1.543880 1 Lu dxz 60 -1.452441 1 Lu dxy
31 -0.724367 1 Lu pz 30 -0.681465 1 Lu py
132 -0.405557 2 F pz 131 -0.381538 2 F py
34 -0.195058 1 Lu pz 33 -0.183505 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.732584D-01
MO Center= 1.6D+00, -1.9D-09, 2.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.737557 2 F py 136 -1.634647 2 F pz
60 -1.543885 1 Lu dxy 61 1.452446 1 Lu dxz
30 -0.724363 1 Lu py 31 0.681462 1 Lu pz
131 -0.405557 2 F py 132 0.381537 2 F pz
33 -0.195059 1 Lu py 34 0.183506 1 Lu pz
Vector 48 Occ=0.000000D+00 E= 3.406842D-01
MO Center= 8.9D-01, -1.3D-08, -1.6D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 15.199569 2 F s 9 -11.363566 1 Lu s
29 -8.516434 1 Lu px 134 -4.892813 2 F px
129 -3.471039 2 F s 59 -2.921109 1 Lu dxx
62 0.820135 1 Lu dyy 64 0.820135 1 Lu dzz
10 0.714289 1 Lu s 56 0.483386 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.849435D-01
MO Center= -6.0D-02, 6.7D-08, 7.1D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.073363 1 Lu pz 27 5.922714 1 Lu py
102 -2.348423 1 Lu fyyz 104 -2.348286 1 Lu fzzz
97 -2.322964 1 Lu fxxz 31 -2.287687 1 Lu pz
101 -2.290038 1 Lu fyyy 103 -2.290170 1 Lu fyzz
96 -2.265344 1 Lu fxxy 30 -2.230941 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.849476D-01
MO Center= -6.0D-02, 4.0D-09, 1.8D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.073380 1 Lu py 28 -5.922730 1 Lu pz
101 -2.348292 1 Lu fyyy 103 -2.348443 1 Lu fyzz
96 -2.322973 1 Lu fxxy 30 -2.287695 1 Lu py
102 2.290190 1 Lu fyyz 104 2.290042 1 Lu fzzz
97 2.265351 1 Lu fxxz 31 2.230949 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.492742D-01
MO Center= 3.4D-01, -2.4D-08, -2.9D-08, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.918015 1 Lu px 9 5.125930 1 Lu s
95 -3.856511 1 Lu fxxx 98 -3.657856 1 Lu fxyy
100 -3.657854 1 Lu fxzz 29 -2.760800 1 Lu px
59 -1.675929 1 Lu dxx 88 -1.494887 1 Lu fxyy
90 -1.494887 1 Lu fxzz 85 -1.470304 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 5.813922D-01
MO Center= -1.3D-01, -8.5D-09, -1.1D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.721494 1 Lu s 53 -4.842868 1 Lu dxx
56 -4.378353 1 Lu dyy 58 -4.378353 1 Lu dzz
62 -4.051230 1 Lu dyy 64 -4.051230 1 Lu dzz
59 -3.738618 1 Lu dxx 10 3.649789 1 Lu s
26 -2.170868 1 Lu px 47 -1.447986 1 Lu dxx
Vector 53 Occ=0.000000D+00 E= 7.759019D-01
MO Center= -4.3D-02, -5.8D-09, -6.3D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.634786 1 Lu dyy 58 -1.634776 1 Lu dzz
115 -0.770966 1 Lu gyyyy 119 0.770964 1 Lu gzzzz
108 -0.750087 1 Lu gxxyy 110 0.750091 1 Lu gxxzz
62 -0.580692 1 Lu dyy 64 0.580695 1 Lu dzz
38 0.289154 1 Lu dyy 40 -0.289154 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.760219D-01
MO Center= -4.3D-02, -4.2D-09, -4.8D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.269592 1 Lu dyz 116 -1.541705 1 Lu gyyyz
118 -1.541704 1 Lu gyzzz 109 -1.499987 1 Lu gxxyz
63 -1.161563 1 Lu dyz 39 0.578323 1 Lu dyz
45 -0.565826 1 Lu dyz 51 -0.514107 1 Lu dyz
99 0.164549 1 Lu fxyz 147 0.036914 2 F dyz
Vector 55 Occ=0.000000D+00 E= 7.893349D-01
MO Center= -2.5D-01, -7.5D-08, -9.4D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.375447 1 Lu dxz 54 2.193240 1 Lu dxy
107 -1.103387 1 Lu gxxxz 112 -1.099328 1 Lu gxyyz
114 -1.099364 1 Lu gxzzz 61 -1.022138 1 Lu dxz
106 -1.018753 1 Lu gxxxy 111 -1.015038 1 Lu gxyyy
113 -1.015003 1 Lu gxyzz 60 -0.943736 1 Lu dxy
Vector 56 Occ=0.000000D+00 E= 7.893360D-01
MO Center= -2.5D-01, -1.0D-07, -1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.375460 1 Lu dxy 55 -2.193254 1 Lu dxz
106 -1.103391 1 Lu gxxxy 111 -1.099369 1 Lu gxyyy
113 -1.099345 1 Lu gxyzz 60 -1.022140 1 Lu dxy
107 1.018756 1 Lu gxxxz 112 1.015022 1 Lu gxyyz
114 1.015044 1 Lu gxzzz 61 0.943738 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.948577D-01
MO Center= -2.6D-01, -1.9D-08, -2.2D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.830791 1 Lu s 53 2.329332 1 Lu dxx
133 -1.887771 2 F s 26 1.826258 1 Lu px
56 -1.441965 1 Lu dyy 58 -1.441974 1 Lu dzz
129 -1.444729 2 F s 134 1.260262 2 F px
29 1.157042 1 Lu px 59 -0.966235 1 Lu dxx
Vector 58 Occ=0.000000D+00 E= 8.137695D-01
MO Center= -4.3D-02, 9.0D-08, 1.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.024936 1 Lu fxyy 100 -2.024941 1 Lu fxzz
68 -0.417146 1 Lu fxyy 70 0.417145 1 Lu fxzz
88 -0.314583 1 Lu fxyy 90 0.314581 1 Lu fxzz
56 -0.082281 1 Lu dyy 58 0.082273 1 Lu dzz
146 0.080833 2 F dyy 148 -0.080833 2 F dzz
Vector 59 Occ=0.000000D+00 E= 8.138158D-01
MO Center= -4.2D-02, 9.1D-08, 1.1D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.049994 1 Lu fxyz 69 -0.834292 1 Lu fxyz
89 -0.629222 1 Lu fxyz 57 -0.162610 1 Lu dyz
147 0.161703 2 F dyz 79 -0.088023 1 Lu fxyz
109 0.083067 1 Lu gxxyz 116 0.077657 1 Lu gyyyz
118 0.077657 1 Lu gyzzz 63 0.051704 1 Lu dyz
Vector 60 Occ=0.000000D+00 E= 8.277046D-01
MO Center= -6.3D-02, 2.6D-08, 3.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.819455 1 Lu fyzz 102 1.731385 1 Lu fyyz
101 -0.606568 1 Lu fyyy 104 -0.577206 1 Lu fzzz
73 -0.376165 1 Lu fyzz 72 -0.357957 1 Lu fyyz
93 -0.274342 1 Lu fyzz 92 -0.261062 1 Lu fyyz
71 0.125336 1 Lu fyyy 74 0.119269 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 8.277047D-01
MO Center= -6.3D-02, 2.6D-08, 3.1D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.819365 1 Lu fyyz 103 -1.731298 1 Lu fyzz
104 -0.606657 1 Lu fzzz 101 0.577293 1 Lu fyyy
72 -0.376171 1 Lu fyyz 73 0.357963 1 Lu fyzz
92 -0.274374 1 Lu fyyz 93 0.261094 1 Lu fyzz
74 0.125334 1 Lu fzzz 71 -0.119267 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 8.906696D-01
MO Center= 2.6D-01, -1.1D-08, -3.6D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.422472 1 Lu fxxz 96 -1.088104 1 Lu fxxy
55 0.781885 1 Lu dxz 28 -0.590410 1 Lu pz
67 -0.452030 1 Lu fxxz 107 -0.430877 1 Lu gxxxz
54 -0.351179 1 Lu dxy 136 -0.352321 2 F pz
31 0.334643 1 Lu pz 112 -0.323651 1 Lu gxyyz
Vector 63 Occ=0.000000D+00 E= 8.906697D-01
MO Center= 2.6D-01, 7.7D-09, -2.3D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.422461 1 Lu fxxy 97 1.088077 1 Lu fxxz
54 0.781903 1 Lu dxy 27 -0.590394 1 Lu py
66 -0.452028 1 Lu fxxy 106 -0.430885 1 Lu gxxxy
55 0.351222 1 Lu dxz 135 -0.352318 2 F py
30 0.334637 1 Lu py 111 -0.323611 1 Lu gxyyy
Vector 64 Occ=0.000000D+00 E= 1.163050D+00
MO Center= 2.1D+00, -2.1D-09, -2.0D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.675495 2 F s 95 -2.607810 1 Lu fxxx
130 -2.539319 2 F px 9 -2.349706 1 Lu s
23 2.030321 1 Lu px 29 -1.797939 1 Lu px
26 1.489983 1 Lu px 88 -1.165320 1 Lu fxyy
90 -1.165320 1 Lu fxzz 8 -1.067057 1 Lu s
Vector 65 Occ=0.000000D+00 E= 1.258564D+00
MO Center= 1.7D+00, -6.4D-08, -6.7D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.502922 1 Lu fxxz 96 1.433003 1 Lu fxxy
132 -1.369894 2 F pz 131 -1.306161 2 F py
28 -1.251802 1 Lu pz 27 -1.193567 1 Lu py
136 0.956261 2 F pz 135 0.911772 2 F py
25 -0.791226 1 Lu pz 24 -0.754416 1 Lu py
Vector 66 Occ=0.000000D+00 E= 1.258565D+00
MO Center= 1.7D+00, 4.3D-10, -1.5D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.502828 1 Lu fxxy 97 -1.432909 1 Lu fxxz
131 -1.369900 2 F py 132 1.306167 2 F pz
27 -1.251639 1 Lu py 28 1.193405 1 Lu pz
135 0.956266 2 F py 136 -0.911777 2 F pz
24 -0.791169 1 Lu py 25 0.754359 1 Lu pz
Vector 67 Occ=0.000000D+00 E= 1.287030D+00
MO Center= 8.9D-01, 5.6D-08, 5.9D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.427347 2 F s 9 -7.134031 1 Lu s
129 -5.793820 2 F s 26 -5.120592 1 Lu px
29 -3.742275 1 Lu px 98 3.657369 1 Lu fxyy
100 3.657368 1 Lu fxzz 134 -3.181044 2 F px
95 2.767580 1 Lu fxxx 125 1.911265 2 F s
Vector 68 Occ=0.000000D+00 E= 1.376009D+00
MO Center= 2.8D-01, -2.4D-08, -3.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.532331 1 Lu px 95 -5.803798 1 Lu fxxx
98 -4.090834 1 Lu fxyy 100 -4.090834 1 Lu fxzz
23 3.878582 1 Lu px 88 -2.598927 1 Lu fxyy
90 -2.598927 1 Lu fxzz 129 2.561021 2 F s
85 -2.464195 1 Lu fxxx 133 -1.299417 2 F s
Vector 69 Occ=0.000000D+00 E= 1.377630D+00
MO Center= -1.2D-02, 6.0D-08, 6.0D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.667149 1 Lu pz 27 9.384466 1 Lu py
102 -5.738104 1 Lu fyyz 104 -5.738169 1 Lu fzzz
101 -5.570377 1 Lu fyyy 103 -5.570311 1 Lu fyzz
97 -5.468594 1 Lu fxxz 96 -5.308684 1 Lu fxxy
25 3.193838 1 Lu pz 24 3.100445 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.377646D+00
MO Center= -1.2D-02, -1.4D-08, -3.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.667146 1 Lu py 28 -9.384464 1 Lu pz
101 -5.738166 1 Lu fyyy 103 -5.738126 1 Lu fyzz
102 5.570336 1 Lu fyyz 104 5.570373 1 Lu fzzz
96 -5.468601 1 Lu fxxy 97 5.308691 1 Lu fxxz
24 3.193862 1 Lu py 25 -3.100469 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.440200D+00
MO Center= 4.3D-01, -1.6D-08, -2.0D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.245850 1 Lu px 98 -7.660297 1 Lu fxyy
100 -7.660297 1 Lu fxzz 129 -7.603461 2 F s
133 5.707014 2 F s 95 -4.853792 1 Lu fxxx
29 -4.196200 1 Lu px 85 -2.349302 1 Lu fxxx
130 2.331064 2 F px 88 -2.127573 1 Lu fxyy
Vector 72 Occ=0.000000D+00 E= 1.655072D+00
MO Center= -6.4D-02, -1.6D-08, -1.8D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.345949 1 Lu s 8 10.827268 1 Lu s
7 7.365934 1 Lu s 6 -7.307865 1 Lu s
53 -6.274950 1 Lu dxx 47 -6.057536 1 Lu dxx
50 -6.043015 1 Lu dyy 52 -6.043016 1 Lu dzz
56 -5.310465 1 Lu dyy 58 -5.310465 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.824524D+00
MO Center= 1.4D+00, 7.7D-10, 9.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.038702 1 Lu gxxyz 147 1.613132 2 F dyz
99 -0.656866 1 Lu fxyz 116 -0.271745 1 Lu gyyyz
118 -0.271745 1 Lu gyzzz 57 -0.214609 1 Lu dyz
69 0.177905 1 Lu fxyz 89 -0.108784 1 Lu fxyz
79 0.063871 1 Lu fxyz 51 0.043980 1 Lu dyz
Vector 74 Occ=0.000000D+00 E= 1.824535D+00
MO Center= 1.4D+00, 7.7D-10, 9.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.019344 1 Lu gxxyy 110 -1.019345 1 Lu gxxzz
146 0.806570 2 F dyy 148 -0.806570 2 F dzz
98 -0.328418 1 Lu fxyy 100 0.328418 1 Lu fxzz
115 -0.135818 1 Lu gyyyy 119 0.135818 1 Lu gzzzz
56 -0.107320 1 Lu dyy 58 0.107321 1 Lu dzz
Vector 75 Occ=0.000000D+00 E= 1.940342D+00
MO Center= 7.6D-01, 9.3D-10, 1.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.618725 1 Lu gxxxz 106 1.499683 1 Lu gxxxy
97 -0.990050 1 Lu fxxz 145 -0.973488 2 F dxz
96 -0.917243 1 Lu fxxy 144 -0.901897 2 F dxy
55 -0.601367 1 Lu dxz 112 -0.567655 1 Lu gxyyz
114 -0.567933 1 Lu gxzzz 54 -0.557142 1 Lu dxy
Vector 76 Occ=0.000000D+00 E= 1.940343D+00
MO Center= 7.6D-01, 2.4D-10, 3.8D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.618732 1 Lu gxxxy 107 -1.499690 1 Lu gxxxz
96 -0.990029 1 Lu fxxy 144 -0.973488 2 F dxy
97 0.917221 1 Lu fxxz 145 0.901898 2 F dxz
54 -0.601375 1 Lu dxy 111 -0.567927 1 Lu gxyyy
113 -0.567638 1 Lu gxyzz 55 0.557150 1 Lu dxz
Vector 77 Occ=0.000000D+00 E= 2.316931D+00
MO Center= -6.2D-02, 6.3D-09, 7.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958039 1 Lu gyyyz 118 -2.958041 1 Lu gyzzz
Vector 78 Occ=0.000000D+00 E= 2.316995D+00
MO Center= -6.2D-02, 6.3D-09, 7.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.411048 1 Lu gyyzz 115 -0.752514 1 Lu gyyyy
119 -0.752515 1 Lu gzzzz 8 0.225353 1 Lu s
7 -0.213191 1 Lu s 6 0.046229 1 Lu s
50 -0.032936 1 Lu dyy 52 -0.032935 1 Lu dzz
47 -0.032410 1 Lu dxx
Vector 79 Occ=0.000000D+00 E= 2.323370D+00
MO Center= -6.1D-02, 4.0D-09, 4.9D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.493819 1 Lu gxyyz 113 4.379036 1 Lu gxyzz
114 -1.498282 1 Lu gxzzz 111 -1.460012 1 Lu gxyyy
Vector 80 Occ=0.000000D+00 E= 2.323370D+00
MO Center= -6.1D-02, 4.0D-09, 4.9D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -4.493810 1 Lu gxyzz 112 4.379026 1 Lu gxyyz
111 1.498291 1 Lu gxyyy 114 -1.460022 1 Lu gxzzz
Vector 81 Occ=0.000000D+00 E= 2.389610D+00
MO Center= 4.7D-01, 3.6D-10, 4.4D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -3.954192 1 Lu px 8 3.723174 1 Lu s
95 3.117868 1 Lu fxxx 26 -2.704819 1 Lu px
108 2.572007 1 Lu gxxyy 110 2.572001 1 Lu gxxzz
9 2.396643 1 Lu s 88 2.386950 1 Lu fxyy
90 2.386950 1 Lu fxzz 7 2.247844 1 Lu s
Vector 82 Occ=0.000000D+00 E= 2.409754D+00
MO Center= 1.7D-01, 1.3D-09, 1.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.476386 1 Lu gxxyz 116 -1.023706 1 Lu gyyyz
118 -1.023705 1 Lu gyzzz 147 -0.637229 2 F dyz
99 0.174228 1 Lu fxyz 89 0.146869 1 Lu fxyz
69 -0.089974 1 Lu fxyz 51 -0.071465 1 Lu dyz
79 -0.047401 1 Lu fxyz 57 0.029413 1 Lu dyz
Vector 83 Occ=0.000000D+00 E= 2.409770D+00
MO Center= 1.7D-01, 1.2D-09, 1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.238497 1 Lu gxxyy 110 -3.238503 1 Lu gxxzz
115 -0.511563 1 Lu gyyyy 119 0.511563 1 Lu gzzzz
146 -0.318606 2 F dyy 148 0.318605 2 F dzz
98 0.087133 1 Lu fxyy 100 -0.087137 1 Lu fxzz
88 0.073289 1 Lu fxyy 90 -0.073293 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.751044D+00
MO Center= 7.9D-02, -6.8D-08, -8.1D-08, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.260643 1 Lu px 108 2.714011 1 Lu gxxyy
110 2.713974 1 Lu gxxzz 53 -2.619910 1 Lu dxx
117 -2.520530 1 Lu gyyzz 129 2.098319 2 F s
95 -1.573614 1 Lu fxxx 85 -1.449449 1 Lu fxxx
47 -1.421502 1 Lu dxx 105 1.266678 1 Lu gxxxx
Vector 85 Occ=0.000000D+00 E= 2.755377D+00
MO Center= 2.9D-02, 8.0D-08, 8.7D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.669649 1 Lu gxyyz 114 3.669122 1 Lu gxzzz
111 3.397926 1 Lu gxyyy 113 3.398412 1 Lu gxyzz
49 -2.274967 1 Lu dxz 48 -2.106816 1 Lu dxy
55 -2.002527 1 Lu dxz 54 -1.854514 1 Lu dxy
107 1.443180 1 Lu gxxxz 106 1.336510 1 Lu gxxxy
Vector 86 Occ=0.000000D+00 E= 2.755378D+00
MO Center= 2.9D-02, -4.2D-10, 8.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.669118 1 Lu gxyyy 113 3.669655 1 Lu gxyzz
112 -3.398420 1 Lu gxyyz 114 -3.397921 1 Lu gxzzz
48 -2.274968 1 Lu dxy 49 2.106818 1 Lu dxz
54 -2.002523 1 Lu dxy 55 1.854510 1 Lu dxz
106 1.443185 1 Lu gxxxy 107 -1.336515 1 Lu gxxxz
Vector 87 Occ=0.000000D+00 E= 2.777085D+00
MO Center= -6.2D-02, 1.2D-09, 1.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.381039 1 Lu gyyyz 118 4.381038 1 Lu gyzzz
109 4.280515 1 Lu gxxyz 51 -3.807015 1 Lu dyz
57 -2.687153 1 Lu dyz 39 0.710017 1 Lu dyz
63 0.583746 1 Lu dyz 45 0.186277 1 Lu dyz
147 0.047288 2 F dyz 89 -0.039079 1 Lu fxyz
Vector 88 Occ=0.000000D+00 E= 2.777111D+00
MO Center= -6.2D-02, 2.3D-09, 2.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.190472 1 Lu gyyyy 119 -2.190451 1 Lu gzzzz
108 2.139645 1 Lu gxxyy 110 -2.139692 1 Lu gxxzz
50 -1.903376 1 Lu dyy 52 1.903367 1 Lu dzz
56 -1.343462 1 Lu dyy 58 1.343447 1 Lu dzz
38 0.355053 1 Lu dyy 40 -0.355051 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 2.887428D+00
MO Center= 5.6D-01, 4.6D-10, 6.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.191025 1 Lu gxxxy 107 -3.170446 1 Lu gxxxz
48 -1.554503 1 Lu dxy 49 1.544478 1 Lu dxz
144 0.839614 2 F dxy 145 -0.834199 2 F dxz
54 -0.612950 1 Lu dxy 55 0.608997 1 Lu dxz
111 0.532213 1 Lu gxyyy 113 0.532229 1 Lu gxyzz
Vector 90 Occ=0.000000D+00 E= 2.887430D+00
MO Center= 5.6D-01, 8.2D-10, 9.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.191028 1 Lu gxxxz 106 3.170449 1 Lu gxxxy
49 -1.554508 1 Lu dxz 48 -1.544484 1 Lu dxy
145 0.839611 2 F dxz 144 0.834197 2 F dxy
55 -0.612956 1 Lu dxz 54 -0.609003 1 Lu dxy
112 0.532240 1 Lu gxyyz 114 0.532224 1 Lu gxzzz
Vector 91 Occ=0.000000D+00 E= 3.302203D+00
MO Center= -6.8D-02, -1.7D-09, 1.1D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.642952 1 Lu py 25 -13.380509 1 Lu pz
27 8.973288 1 Lu py 28 -8.800673 1 Lu pz
101 -7.225488 1 Lu fyyy 103 -7.225156 1 Lu fyzz
96 -7.180620 1 Lu fxxy 86 -7.144558 1 Lu fxxy
102 7.086170 1 Lu fyyz 104 7.086494 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.302211D+00
MO Center= -6.8D-02, 2.1D-08, 2.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.642973 1 Lu pz 24 13.380528 1 Lu py
28 8.973265 1 Lu pz 27 8.800650 1 Lu py
102 -7.225103 1 Lu fyyz 104 -7.225487 1 Lu fzzz
97 -7.180629 1 Lu fxxz 87 -7.144549 1 Lu fxxz
101 -7.086494 1 Lu fyyy 103 -7.086115 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.349784D+00
MO Center= -1.9D-01, -7.9D-09, -9.0D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.780794 1 Lu px 26 13.039419 1 Lu px
95 -10.447860 1 Lu fxxx 98 -10.237578 1 Lu fxyy
100 -10.237578 1 Lu fxzz 85 -9.784039 1 Lu fxxx
88 -9.646961 1 Lu fxyy 90 -9.646961 1 Lu fxzz
78 -3.164932 1 Lu fxyy 80 -3.164932 1 Lu fxzz
Vector 94 Occ=0.000000D+00 E= 3.495014D+00
MO Center= -6.2D-02, 4.6D-11, 9.2D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.351614 1 Lu fyzz 92 2.206856 1 Lu fyyz
103 -1.197602 1 Lu fyzz 102 -1.123895 1 Lu fyyz
91 -0.785414 1 Lu fyyy 94 -0.737079 1 Lu fzzz
73 -0.717522 1 Lu fyzz 72 -0.673357 1 Lu fyyz
83 -0.503977 1 Lu fyzz 82 -0.472959 1 Lu fyyz
Vector 95 Occ=0.000000D+00 E= 3.495014D+00
MO Center= -6.2D-02, -1.2D-11, -2.2D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.351823 1 Lu fyyz 93 -2.207070 1 Lu fyzz
102 -1.197394 1 Lu fyyz 103 1.123683 1 Lu fyzz
94 -0.785205 1 Lu fzzz 91 0.736865 1 Lu fyyy
72 -0.717516 1 Lu fyyz 73 0.673350 1 Lu fyzz
82 -0.503902 1 Lu fyyz 83 0.472883 1 Lu fyzz
Vector 96 Occ=0.000000D+00 E= 3.516439D+00
MO Center= -5.7D-02, 1.5D-10, 2.9D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.268352 1 Lu fxyz 99 -2.722213 1 Lu fxyz
69 -1.603728 1 Lu fxyz 79 -1.118028 1 Lu fxyz
147 0.169837 2 F dyz 109 -0.125460 1 Lu gxxyz
116 0.068337 1 Lu gyyyz 118 0.068337 1 Lu gyzzz
57 -0.042997 1 Lu dyz
Vector 97 Occ=0.000000D+00 E= 3.516576D+00
MO Center= -5.7D-02, 7.1D-10, 8.3D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.634146 1 Lu fxyy 90 -2.634154 1 Lu fxzz
98 -1.361107 1 Lu fxyy 100 1.361101 1 Lu fxzz
68 -0.801887 1 Lu fxyy 70 0.801888 1 Lu fxzz
78 -0.558962 1 Lu fxyy 80 0.558960 1 Lu fxzz
146 0.084908 2 F dyy 148 -0.084902 2 F dzz
Vector 98 Occ=0.000000D+00 E= 3.522944D+00
MO Center= 1.1D+00, 6.4D-09, 6.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.355505 2 F s 133 -4.218890 2 F s
9 3.796410 1 Lu s 26 -3.083680 1 Lu px
23 -3.004441 1 Lu px 130 -2.487102 2 F px
29 2.249494 1 Lu px 88 2.213430 1 Lu fxyy
90 2.213421 1 Lu fxzz 105 -2.121231 1 Lu gxxxx
Vector 99 Occ=0.000000D+00 E= 3.695228D+00
MO Center= -1.0D-02, 2.1D-10, -1.2D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.342005 1 Lu fxxz 97 -2.103403 1 Lu fxxz
86 -1.782763 1 Lu fxxy 96 1.601165 1 Lu fxxy
92 -1.009065 1 Lu fyyz 94 -1.008916 1 Lu fzzz
67 -0.769077 1 Lu fxxz 91 0.768020 1 Lu fyyy
93 0.768135 1 Lu fyzz 25 0.731576 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.695228D+00
MO Center= -1.0D-02, -5.6D-09, -4.4D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.342055 1 Lu fxxy 96 -2.103353 1 Lu fxxy
87 1.782832 1 Lu fxxz 97 -1.601097 1 Lu fxxz
91 -1.008869 1 Lu fyyy 93 -1.009010 1 Lu fyzz
66 -0.769077 1 Lu fxxy 92 -0.768061 1 Lu fyyz
94 -0.767955 1 Lu fzzz 24 0.731478 1 Lu py
Vector 101 Occ=0.000000D+00 E= 3.969820D+00
MO Center= 3.1D-01, -3.8D-10, -3.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 14.980592 1 Lu s 7 10.288617 1 Lu s
6 -8.778426 1 Lu s 50 -7.414601 1 Lu dyy
52 -7.414600 1 Lu dzz 47 -6.757462 1 Lu dxx
9 4.322414 1 Lu s 53 -4.125809 1 Lu dxx
108 3.736724 1 Lu gxxyy 110 3.736724 1 Lu gxxzz
Vector 102 Occ=0.000000D+00 E= 4.050360D+00
MO Center= 8.1D-01, -1.9D-09, -2.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 24.047326 1 Lu s 7 16.950538 1 Lu s
6 -14.225557 1 Lu s 47 -12.065885 1 Lu dxx
50 -11.240869 1 Lu dyy 52 -11.240868 1 Lu dzz
9 8.201323 1 Lu s 44 -5.748409 1 Lu dyy
46 -5.748409 1 Lu dzz 41 -5.688054 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.056336D+00
MO Center= 6.4D-01, -7.2D-10, -6.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 14.811797 1 Lu s 7 10.361865 1 Lu s
6 -8.698021 1 Lu s 50 -7.133196 1 Lu dyy
52 -7.133196 1 Lu dzz 129 -7.100397 2 F s
47 -7.012628 1 Lu dxx 133 3.989188 2 F s
41 -3.539957 1 Lu dxx 44 -3.471271 1 Lu dyy
Vector 104 Occ=0.000000D+00 E= 6.260981D+00
MO Center= 1.7D+00, -2.7D-11, 3.1D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.080327 2 F py 128 -1.072339 2 F pz
123 -0.891450 2 F py 124 0.884859 2 F pz
131 -0.693149 2 F py 132 0.688024 2 F pz
48 -0.504490 1 Lu dxy 49 0.500760 1 Lu dxz
135 0.382026 2 F py 136 -0.379201 2 F pz
Vector 105 Occ=0.000000D+00 E= 6.260982D+00
MO Center= 1.7D+00, 3.1D-10, 3.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.080326 2 F pz 127 1.072339 2 F py
124 -0.891450 2 F pz 123 -0.884859 2 F py
132 -0.693149 2 F pz 131 -0.688023 2 F py
49 -0.504493 1 Lu dxz 48 -0.500763 1 Lu dxy
136 0.382026 2 F pz 135 0.379201 2 F py
Vector 106 Occ=0.000000D+00 E= 6.526469D+00
MO Center= 9.3D-01, -7.2D-10, -9.6D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 14.632432 1 Lu px 88 -9.668351 1 Lu fxyy
90 -9.668351 1 Lu fxzz 85 -9.291251 1 Lu fxxx
20 7.539228 1 Lu px 26 5.579132 1 Lu px
95 -5.419039 1 Lu fxxx 98 -4.672548 1 Lu fxyy
100 -4.672548 1 Lu fxzz 75 -3.674886 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.790331D+00
MO Center= -5.7D-02, 4.3D-09, 2.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.282940 1 Lu pz 24 18.621967 1 Lu py
87 -12.635033 1 Lu fxxz 92 -12.636572 1 Lu fyyz
94 -12.636646 1 Lu fzzz 86 -12.201935 1 Lu fxxy
91 -12.203492 1 Lu fyyy 93 -12.203420 1 Lu fyzz
22 10.425604 1 Lu pz 21 10.068239 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.790338D+00
MO Center= -5.7D-02, -9.2D-09, -1.0D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.282941 1 Lu py 25 -18.621968 1 Lu pz
86 -12.635029 1 Lu fxxy 91 -12.636645 1 Lu fyyy
93 -12.636573 1 Lu fyzz 87 12.201931 1 Lu fxxz
92 12.203422 1 Lu fyyz 94 12.203491 1 Lu fzzz
21 10.425605 1 Lu py 22 -10.068240 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.957675D+00
MO Center= -1.7D-02, 2.5D-08, 3.0D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 22.394420 1 Lu px 85 -14.841945 1 Lu fxxx
88 -14.596812 1 Lu fxyy 90 -14.596812 1 Lu fxzz
20 11.982349 1 Lu px 26 8.382977 1 Lu px
98 -7.775494 1 Lu fxyy 100 -7.775494 1 Lu fxzz
95 -7.110483 1 Lu fxxx 78 -5.732858 1 Lu fxyy
Vector 110 Occ=0.000000D+00 E= 6.991017D+00
MO Center= -6.2D-02, 6.1D-09, 8.7D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.604691 1 Lu dyz 45 -4.777973 1 Lu dyz
109 -4.774961 1 Lu gxxyz 116 -4.791718 1 Lu gyyyz
118 -4.791718 1 Lu gyzzz 57 1.727056 1 Lu dyz
39 1.542539 1 Lu dyz 63 -0.331228 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.991208D+00
MO Center= -6.2D-02, 1.1D-08, 1.3D-08, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.802421 1 Lu dyy 52 -3.802416 1 Lu dzz
44 -2.388987 1 Lu dyy 46 2.388990 1 Lu dzz
108 -2.387553 1 Lu gxxyy 110 2.387552 1 Lu gxxzz
115 -2.395938 1 Lu gyyyy 119 2.395938 1 Lu gzzzz
56 0.863565 1 Lu dyy 58 -0.863564 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.023746D+00
MO Center= -4.8D-02, -2.5D-08, -2.7D-08, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.503079 1 Lu dxz 48 5.247815 1 Lu dxy
107 -3.499254 1 Lu gxxxz 112 -3.473452 1 Lu gxyyz
114 -3.473476 1 Lu gxzzz 43 -3.445906 1 Lu dxz
106 -3.336939 1 Lu gxxxy 111 -3.312356 1 Lu gxyyy
113 -3.312333 1 Lu gxyzz 42 -3.286065 1 Lu dxy
Vector 113 Occ=0.000000D+00 E= 7.023748D+00
MO Center= -4.8D-02, 1.9D-09, -1.4D-09, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.503079 1 Lu dxy 49 -5.247815 1 Lu dxz
106 -3.499253 1 Lu gxxxy 111 -3.473478 1 Lu gxyyy
113 -3.473456 1 Lu gxyzz 42 -3.445906 1 Lu dxy
107 3.336938 1 Lu gxxxz 112 3.312337 1 Lu gxyyz
114 3.312358 1 Lu gxzzz 43 3.286065 1 Lu dxz
Vector 114 Occ=0.000000D+00 E= 7.458967D+00
MO Center= 4.6D-01, 2.3D-09, 2.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.795825 1 Lu dxx 23 -4.301360 1 Lu px
105 -3.626767 1 Lu gxxxx 85 3.264721 1 Lu fxxx
8 -3.213063 1 Lu s 20 -3.132341 1 Lu px
88 2.828191 1 Lu fxyy 90 2.828191 1 Lu fxzz
7 -2.283312 1 Lu s 117 2.194800 1 Lu gyyzz
Vector 115 Occ=0.000000D+00 E= 8.640150D+00
MO Center= -6.3D-02, -3.7D-09, -4.6D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.984480 1 Lu s 7 37.325886 1 Lu s
6 -31.108311 1 Lu s 47 -20.456521 1 Lu dxx
50 -20.297545 1 Lu dyy 52 -20.297545 1 Lu dzz
44 -14.548018 1 Lu dyy 46 -14.548018 1 Lu dzz
41 -14.472333 1 Lu dxx 9 6.808491 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.872201D+00
MO Center= 1.7D+00, 3.4D-11, 3.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.950736 2 F dyz 147 -0.916685 2 F dyz
109 0.226927 1 Lu gxxyz 99 0.201769 1 Lu fxyz
79 -0.161096 1 Lu fxyz 69 0.122303 1 Lu fxyz
116 -0.107697 1 Lu gyyyz 118 -0.107697 1 Lu gyzzz
57 0.081656 1 Lu dyz 51 0.046372 1 Lu dyz
Vector 117 Occ=0.000000D+00 E= 8.872206D+00
MO Center= 1.7D+00, 3.3D-11, 3.5D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.975368 2 F dyy 142 -0.975368 2 F dzz
146 -0.458343 2 F dyy 148 0.458343 2 F dzz
108 0.113467 1 Lu gxxyy 110 -0.113467 1 Lu gxxzz
98 0.100883 1 Lu fxyy 100 -0.100883 1 Lu fxzz
78 -0.080549 1 Lu fxyy 80 0.080549 1 Lu fxzz
Vector 118 Occ=0.000000D+00 E= 9.135188D+00
MO Center= 1.7D+00, 5.7D-11, 4.9D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.505690 2 F dxy 139 1.295895 2 F dxz
144 -0.887964 2 F dxy 145 -0.764240 2 F dxz
106 -0.388487 1 Lu gxxxy 107 -0.334357 1 Lu gxxxz
96 -0.315993 1 Lu fxxy 97 -0.271964 1 Lu fxxz
54 -0.238498 1 Lu dxy 27 -0.226781 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.135188D+00
MO Center= 1.7D+00, -4.3D-12, 6.9D-12, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.505690 2 F dxz 138 -1.295895 2 F dxy
145 -0.887964 2 F dxz 144 0.764240 2 F dxy
107 -0.388486 1 Lu gxxxz 106 0.334356 1 Lu gxxxy
97 -0.315993 1 Lu fxxz 96 0.271964 1 Lu fxxy
55 -0.238498 1 Lu dxz 28 -0.226780 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.670866D+00
MO Center= 1.7D+00, 1.6D-11, 2.1D-11, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.651681 2 F s 8 1.969425 1 Lu s
20 -1.778842 1 Lu px 130 -1.562258 2 F px
26 -1.440001 1 Lu px 53 -1.430025 1 Lu dxx
7 1.400125 1 Lu s 137 -1.196555 2 F dxx
6 -1.135320 1 Lu s 85 1.079938 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.068955D+01
MO Center= -6.2D-02, -3.0D-11, -4.4D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.782120 1 Lu fyyz 83 -2.657001 1 Lu fyzz
92 -1.932846 1 Lu fyyz 93 1.845922 1 Lu fyzz
72 -1.493632 1 Lu fyyz 73 1.426460 1 Lu fyzz
84 -0.927516 1 Lu fzzz 81 0.885803 1 Lu fyyy
94 0.644645 1 Lu fzzz 91 -0.615652 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.068955D+01
MO Center= -6.2D-02, 3.6D-11, 9.8D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.782131 1 Lu fyzz 82 2.657012 1 Lu fyyz
93 -1.932799 1 Lu fyzz 92 -1.845875 1 Lu fyyz
73 -1.493623 1 Lu fyzz 72 -1.426450 1 Lu fyyz
81 -0.927504 1 Lu fyyy 84 -0.885792 1 Lu fzzz
91 0.644692 1 Lu fyyy 94 0.615700 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.070515D+01
MO Center= -6.1D-02, -2.4D-10, -2.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.285549 1 Lu fxyz 89 -4.385273 1 Lu fxyz
69 -3.369035 1 Lu fxyz 99 1.407346 1 Lu fxyz
147 -0.082523 2 F dyz 141 0.075410 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.070524D+01
MO Center= -6.1D-02, -2.7D-11, 7.5D-12, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142782 1 Lu fxyy 80 -3.142783 1 Lu fxzz
88 -2.192683 1 Lu fxyy 90 2.192683 1 Lu fxzz
68 -1.684508 1 Lu fxyy 70 1.684508 1 Lu fxzz
98 0.703704 1 Lu fxyy 100 -0.703704 1 Lu fxzz
146 -0.041262 2 F dyy 148 0.041262 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.078466D+01
MO Center= -6.4D-02, -1.6D-10, -1.0D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.033286 1 Lu fxxz 76 -2.673493 1 Lu fxxy
87 -2.138590 1 Lu fxxz 86 1.884917 1 Lu fxxy
67 -1.593647 1 Lu fxxz 66 1.404616 1 Lu fxxy
97 0.838042 1 Lu fxxz 96 -0.738638 1 Lu fxxy
82 -0.729323 1 Lu fyyz 84 -0.728601 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.078466D+01
MO Center= -6.4D-02, -2.7D-10, -3.2D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.033274 1 Lu fxxy 77 2.673479 1 Lu fxxz
86 -2.138606 1 Lu fxxy 87 -1.884937 1 Lu fxxz
66 -1.593649 1 Lu fxxy 67 -1.404617 1 Lu fxxz
96 0.838035 1 Lu fxxy 97 0.738630 1 Lu fxxz
81 -0.728595 1 Lu fyyy 83 -0.729390 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.097187D+01
MO Center= -6.2D-02, -2.7D-10, -2.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.355607 1 Lu fxyy 80 2.355607 1 Lu fxzz
88 -2.124201 1 Lu fxyy 90 -2.124201 1 Lu fxzz
75 -1.822402 1 Lu fxxx 68 -1.309251 1 Lu fxyy
70 -1.309251 1 Lu fxzz 98 1.281477 1 Lu fxyy
100 1.281477 1 Lu fxzz 26 -1.256458 1 Lu px
Vector 128 Occ=0.000000D+00 E= 1.330010D+01
MO Center= -6.2D-02, 2.2D-11, 1.3D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -23.157879 1 Lu pz 21 22.877163 1 Lu py
25 -16.725506 1 Lu pz 24 16.522763 1 Lu py
87 13.728268 1 Lu fxxz 92 13.721953 1 Lu fyyz
94 13.722008 1 Lu fzzz 86 -13.561856 1 Lu fxxy
91 -13.555672 1 Lu fyyy 93 -13.555618 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.330010D+01
MO Center= -6.2D-02, 3.8D-11, 5.3D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.157882 1 Lu py 22 22.877166 1 Lu pz
24 16.725500 1 Lu py 25 16.522756 1 Lu pz
86 -13.728263 1 Lu fxxy 91 -13.722006 1 Lu fyyy
93 -13.721958 1 Lu fyzz 87 -13.561851 1 Lu fxxz
92 -13.555623 1 Lu fyyz 94 -13.555670 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.337860D+01
MO Center= -5.8D-02, 1.1D-10, 1.3D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.693476 1 Lu px 23 23.896452 1 Lu px
85 -19.593499 1 Lu fxxx 88 -19.514856 1 Lu fxyy
90 -19.514856 1 Lu fxzz 75 -14.027708 1 Lu fxxx
78 -14.080276 1 Lu fxyy 80 -14.080276 1 Lu fxzz
17 -11.004933 1 Lu px 26 6.539746 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.010669D+01
MO Center= -6.3D-02, 6.1D-10, 6.2D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.322339 1 Lu s 7 32.015340 1 Lu s
41 -15.199207 1 Lu dxx 44 -15.216031 1 Lu dyy
46 -15.216031 1 Lu dzz 47 -15.083270 1 Lu dxx
50 -15.046481 1 Lu dyy 52 -15.046481 1 Lu dzz
6 -12.415579 1 Lu s 5 -11.171072 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.290459D+01
MO Center= 1.7D+00, 5.1D-11, 5.2D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.405174 2 F s 129 6.256740 2 F s
133 -4.157335 2 F s 137 -3.384784 2 F dxx
140 -3.386112 2 F dyy 142 -3.386112 2 F dzz
143 -2.861669 2 F dxx 146 -2.859994 2 F dyy
148 -2.859994 2 F dzz 121 -2.136490 2 F s
Vector 133 Occ=0.000000D+00 E= 2.507669D+01
MO Center= -6.2D-02, -4.7D-10, -4.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.197580 1 Lu pz 21 23.371981 1 Lu py
25 11.615207 1 Lu pz 24 11.218907 1 Lu py
77 -11.267065 1 Lu fxxz 82 -11.267612 1 Lu fyyz
84 -11.267615 1 Lu fzzz 76 -10.882643 1 Lu fxxy
81 -10.883175 1 Lu fyyy 83 -10.883172 1 Lu fyzz
Vector 134 Occ=0.000000D+00 E= 2.507670D+01
MO Center= -6.2D-02, -2.8D-11, -3.1D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.197581 1 Lu py 22 -23.371982 1 Lu pz
24 11.615209 1 Lu py 25 -11.218909 1 Lu pz
76 -11.267065 1 Lu fxxy 81 -11.267615 1 Lu fyyy
83 -11.267613 1 Lu fyzz 77 10.882643 1 Lu fxxz
82 10.883173 1 Lu fyyz 84 10.883175 1 Lu fzzz
Vector 135 Occ=0.000000D+00 E= 2.512587D+01
MO Center= -6.1D-02, 1.9D-10, 1.9D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.975747 1 Lu px 23 16.516404 1 Lu px
75 -15.807318 1 Lu fxxx 78 -15.826567 1 Lu fxyy
80 -15.826567 1 Lu fxzz 85 -15.131244 1 Lu fxxx
88 -15.090407 1 Lu fxyy 90 -15.090407 1 Lu fxzz
26 4.254358 1 Lu px 98 -4.207857 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.440178D+01
MO Center= -6.2D-02, -1.3D-09, -1.3D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.004958 1 Lu pz 21 22.206126 1 Lu py
77 -13.532547 1 Lu fxxz 82 -13.532446 1 Lu fyyz
84 -13.532447 1 Lu fzzz 76 -13.062638 1 Lu fxxy
81 -13.062541 1 Lu fyyy 83 -13.062540 1 Lu fyzz
19 12.783325 1 Lu pz 18 12.339432 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.440178D+01
MO Center= -6.2D-02, -1.1D-11, 1.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.004961 1 Lu py 22 -22.206128 1 Lu pz
76 -13.532548 1 Lu fxxy 81 -13.532448 1 Lu fyyy
83 -13.532447 1 Lu fyzz 77 13.062639 1 Lu fxxz
82 13.062541 1 Lu fyyz 84 13.062542 1 Lu fzzz
18 12.783324 1 Lu py 19 -12.339431 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.448220D+01
MO Center= -6.2D-02, -1.4D-10, -1.4D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.249657 1 Lu px 75 -18.938780 1 Lu fxxx
78 -18.947448 1 Lu fxyy 80 -18.947448 1 Lu fxzz
17 17.701213 1 Lu px 65 -17.105497 1 Lu fxxx
68 -17.103538 1 Lu fxyy 70 -17.103538 1 Lu fxzz
23 13.948916 1 Lu px 85 -13.170706 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.095729D+01
MO Center= -6.2D-02, 2.0D-10, 2.0D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.304535 1 Lu s 35 -8.061528 1 Lu dxx
38 -8.061450 1 Lu dyy 40 -8.061450 1 Lu dzz
8 3.427245 1 Lu s 5 2.681726 1 Lu s
2 -2.312258 1 Lu s 7 2.264170 1 Lu s
3 2.079895 1 Lu s 41 -1.833652 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.521864D+01
MO Center= 1.7D+00, 1.4D-12, 1.5D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.303147 2 F s 125 5.186443 2 F s
121 -4.227492 2 F s 133 -3.788378 2 F s
120 2.766253 2 F s 143 -2.218654 2 F dxx
146 -2.201511 2 F dyy 148 -2.201511 2 F dzz
137 -2.112065 2 F dxx 140 -2.116091 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032834D+02
MO Center= -6.2D-02, -1.3D-09, -1.4D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.970097 1 Lu s 3 -11.332520 1 Lu s
7 10.709756 1 Lu s 5 -9.127652 1 Lu s
4 8.412885 1 Lu s 6 -7.571515 1 Lu s
2 6.419217 1 Lu s 41 -4.955301 1 Lu dxx
44 -4.961301 1 Lu dyy 46 -4.961301 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264510D+02
MO Center= -6.2D-02, 3.0D-09, 3.2D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.679312 1 Lu pz 21 9.054314 1 Lu py
16 5.290948 1 Lu pz 15 4.949308 1 Lu py
25 4.177285 1 Lu pz 77 -4.150500 1 Lu fxxz
82 -4.150408 1 Lu fyyz 84 -4.150408 1 Lu fzzz
24 3.907556 1 Lu py 87 -3.907210 1 Lu fxxz
Vector 143 Occ=0.000000D+00 E= 1.264510D+02
MO Center= -6.2D-02, 8.0D-11, -7.4D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.679313 1 Lu py 22 -9.054315 1 Lu pz
15 5.290948 1 Lu py 16 -4.949308 1 Lu pz
24 4.177286 1 Lu py 76 -4.150500 1 Lu fxxy
81 -4.150409 1 Lu fyyy 83 -4.150408 1 Lu fyzz
25 -3.907556 1 Lu pz 86 -3.907210 1 Lu fxxy
Vector 144 Occ=0.000000D+00 E= 1.264774D+02
MO Center= -6.2D-02, -1.5D-10, -1.5D-10, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.402677 1 Lu px 14 7.240185 1 Lu px
23 5.851038 1 Lu px 75 -5.757048 1 Lu fxxx
78 -5.761444 1 Lu fxyy 80 -5.761444 1 Lu fxzz
85 -5.462554 1 Lu fxxx 88 -5.450734 1 Lu fxyy
90 -5.450734 1 Lu fxzz 11 4.676828 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540814D+02
MO Center= -6.2D-02, 1.6D-10, 1.6D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.327904 1 Lu s 3 18.951970 1 Lu s
35 -18.184257 1 Lu dxx 38 -18.184181 1 Lu dyy
40 -18.184181 1 Lu dzz 2 -14.814542 1 Lu s
4 -8.171257 1 Lu s 5 7.902832 1 Lu s
8 6.256526 1 Lu s 7 3.534656 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.385139D+02
MO Center= -6.4D-02, -1.9D-10, -1.9D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.320965 1 Lu s 35 -86.306762 1 Lu dxx
38 -86.303955 1 Lu dyy 40 -86.303955 1 Lu dzz
8 60.655547 1 Lu s 7 41.387104 1 Lu s
2 -34.746882 1 Lu s 3 32.219115 1 Lu s
41 -27.922506 1 Lu dxx 44 -27.937796 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.723567D+02
MO Center= -6.3D-02, -3.8D-11, -3.9D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.157060 1 Lu s 35 -66.522210 1 Lu dxx
38 -66.519602 1 Lu dyy 40 -66.519602 1 Lu dzz
8 52.211790 1 Lu s 7 36.483911 1 Lu s
41 -23.641965 1 Lu dxx 44 -23.656188 1 Lu dyy
46 -23.656188 1 Lu dzz 47 -16.091603 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.543769D+01
MO Center= 1.7D+00, -2.9D-12, -2.9D-12, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550066 2 F s 121 0.467554 2 F s
Vector 2 Occ=1.000000D+00 E=-1.952032D+01
MO Center= -6.2D-02, -2.3D-09, -2.3D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020243 1 Lu s 5 -1.001511 1 Lu s
3 -0.598905 1 Lu s 6 -0.447500 1 Lu s
2 0.207792 1 Lu s 8 0.052938 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.293212D+01
MO Center= -6.2D-02, -1.9D-10, -1.5D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.328708 1 Lu py 16 -0.328598 1 Lu pz
18 -0.266281 1 Lu py 19 0.266192 1 Lu pz
12 0.202709 1 Lu py 13 -0.202642 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.293212D+01
MO Center= -6.2D-02, 2.0D-09, 2.0D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.328598 1 Lu py 16 0.328707 1 Lu pz
18 -0.266193 1 Lu py 19 -0.266282 1 Lu pz
12 0.202641 1 Lu py 13 0.202709 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.292632D+01
MO Center= -6.2D-02, -6.0D-10, -6.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465069 1 Lu px 17 -0.376303 1 Lu px
11 0.286747 1 Lu px 20 0.031023 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.249988D+00
MO Center= -6.2D-02, -1.8D-10, -1.5D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722442 1 Lu dyy 40 -0.722447 1 Lu dzz
44 0.199887 1 Lu dyy 46 -0.199888 1 Lu dzz
39 0.053286 1 Lu dyz 50 0.045082 1 Lu dyy
52 -0.045083 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.249988D+00
MO Center= -6.2D-02, 2.9D-10, 2.5D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.444890 1 Lu dyz 45 0.399772 1 Lu dyz
51 0.090173 1 Lu dyz 38 -0.026710 1 Lu dyy
40 0.026576 1 Lu dzz 109 -0.026327 1 Lu gxxyz
116 -0.025599 1 Lu gyyyz 118 -0.025599 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.246374D+00
MO Center= -6.2D-02, -6.5D-11, -6.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.024183 1 Lu dxy 37 -1.021408 1 Lu dxz
42 0.282697 1 Lu dxy 43 -0.281931 1 Lu dxz
48 0.063994 1 Lu dxy 49 -0.063821 1 Lu dxz
Vector 9 Occ=1.000000D+00 E=-6.246372D+00
MO Center= -6.2D-02, -2.8D-10, -2.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.021407 1 Lu dxy 37 1.024183 1 Lu dxz
42 0.281932 1 Lu dxy 43 0.282698 1 Lu dxz
48 0.063821 1 Lu dxy 49 0.063995 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.245387D+00
MO Center= -6.1D-02, -1.5D-10, -1.5D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835589 1 Lu dxx 38 -0.417630 1 Lu dyy
40 -0.417629 1 Lu dzz 41 0.231716 1 Lu dxx
44 -0.113005 1 Lu dyy 46 -0.113005 1 Lu dzz
47 0.055966 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.830147D+00
MO Center= -5.6D-02, 3.9D-10, 2.6D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.774988 1 Lu s 8 -0.761990 1 Lu s
7 -0.604553 1 Lu s 4 -0.529796 1 Lu s
6 0.323104 1 Lu s 3 0.276487 1 Lu s
2 -0.086458 1 Lu s 117 0.044789 1 Lu gyyzz
108 0.043126 1 Lu gxxyy 110 0.043126 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.688967D+00
MO Center= 4.4D-01, -2.4D-09, -2.8D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.416263 1 Lu px 20 0.346530 1 Lu px
125 0.292886 2 F s 14 0.283996 1 Lu px
129 0.195527 2 F s 11 0.139824 1 Lu px
121 -0.098947 2 F s 17 -0.089953 1 Lu px
26 0.082974 1 Lu px 120 -0.064706 2 F s
Vector 13 Occ=1.000000D+00 E=-1.616497D+00
MO Center= -6.2D-02, -6.1D-09, -7.0D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.356900 1 Lu pz 24 0.324049 1 Lu py
22 0.320817 1 Lu pz 21 0.291286 1 Lu py
16 0.263025 1 Lu pz 15 0.238808 1 Lu py
13 0.129459 1 Lu pz 12 0.117539 1 Lu py
28 0.090399 1 Lu pz 27 0.082077 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.616496D+00
MO Center= -6.2D-02, -3.1D-09, -3.4D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.356794 1 Lu py 25 -0.323936 1 Lu pz
21 0.320744 1 Lu py 22 -0.291207 1 Lu pz
15 0.263026 1 Lu py 16 -0.238809 1 Lu pz
12 0.129458 1 Lu py 13 -0.117539 1 Lu pz
27 0.090384 1 Lu py 28 -0.082061 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.440254D+00
MO Center= 1.1D+00, -1.6D-09, -1.8D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.502855 2 F s 129 0.402229 2 F s
23 -0.294249 1 Lu px 20 -0.256900 1 Lu px
14 -0.210347 1 Lu px 121 -0.168393 2 F s
120 -0.109579 2 F s 11 -0.103099 1 Lu px
26 -0.074130 1 Lu px 8 -0.071851 1 Lu s
Vector 16 Occ=1.000000D+00 E=-9.339642D-01
MO Center= -6.2D-02, 2.0D-10, 1.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.179140 1 Lu fyyz 73 -1.098697 1 Lu fyzz
82 0.542975 1 Lu fyyz 83 -0.505933 1 Lu fyzz
74 -0.393279 1 Lu fzzz 92 0.386694 1 Lu fyyz
71 0.366442 1 Lu fyyy 93 -0.360315 1 Lu fyzz
84 -0.181073 1 Lu fzzz 81 0.168716 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.339642D-01
MO Center= -6.2D-02, 1.6D-10, -2.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.179068 1 Lu fyzz 72 1.098619 1 Lu fyyz
83 0.542927 1 Lu fyzz 82 0.505882 1 Lu fyyz
71 -0.393351 1 Lu fyyy 93 0.386646 1 Lu fyzz
74 -0.366519 1 Lu fzzz 92 0.360264 1 Lu fyyz
81 -0.181120 1 Lu fyyy 84 -0.168766 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.306610D-01
MO Center= 1.8D-03, 1.3D-08, 1.4D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.000922 1 Lu fxyy 70 1.000939 1 Lu fxzz
65 -0.668018 1 Lu fxxx 78 0.460088 1 Lu fxyy
80 0.460096 1 Lu fxzz 88 0.334722 1 Lu fxyy
90 0.334728 1 Lu fxzz 75 -0.306630 1 Lu fxxx
85 -0.214940 1 Lu fxxx 98 0.123901 1 Lu fxyy
Vector 19 Occ=1.000000D+00 E=-9.304847D-01
MO Center= -6.2D-02, -7.0D-08, -7.6D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.633702 1 Lu fxyz 79 1.211422 1 Lu fxyz
89 0.862975 1 Lu fxyz 99 0.332862 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-9.304756D-01
MO Center= -6.2D-02, 3.0D-08, 4.4D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.316875 1 Lu fxyy 70 -1.316862 1 Lu fxzz
78 0.605734 1 Lu fxyy 80 -0.605728 1 Lu fxzz
88 0.431473 1 Lu fxyy 90 -0.431469 1 Lu fxzz
98 0.166477 1 Lu fxyy 100 -0.166475 1 Lu fxzz
Vector 21 Occ=1.000000D+00 E=-9.304096D-01
MO Center= -3.8D-02, -4.0D-08, -3.6D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.166030 1 Lu fxxy 67 -1.170396 1 Lu fxxz
76 0.534712 1 Lu fxxy 77 -0.536714 1 Lu fxxz
86 0.378907 1 Lu fxxy 87 -0.380326 1 Lu fxxz
72 0.293352 1 Lu fyyz 71 -0.291395 1 Lu fyyy
73 -0.292254 1 Lu fyzz 74 0.292484 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.304080D-01
MO Center= -3.8D-02, 6.6D-08, 5.3D-08, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.170394 1 Lu fxxy 67 1.166029 1 Lu fxxz
76 0.536720 1 Lu fxxy 77 0.534719 1 Lu fxxz
86 0.380342 1 Lu fxxy 87 0.378924 1 Lu fxxz
71 -0.292391 1 Lu fyyy 72 -0.292536 1 Lu fyyz
73 -0.293628 1 Lu fyzz 74 -0.291299 1 Lu fzzz
Vector 23 Occ=1.000000D+00 E=-7.346529D-01
MO Center= 1.5D+00, -3.1D-09, -6.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432125 2 F px 130 0.338929 2 F px
122 0.295504 2 F px 68 -0.192704 1 Lu fxyy
70 -0.192704 1 Lu fxzz 53 -0.156430 1 Lu dxx
23 0.127538 1 Lu px 65 0.127368 1 Lu fxxx
8 0.103154 1 Lu s 26 0.096694 1 Lu px
Vector 24 Occ=1.000000D+00 E=-7.329056D-01
MO Center= 1.6D+00, 2.3D-09, 2.8D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.332300 2 F pz 132 0.299679 2 F pz
127 0.277614 2 F py 131 0.250361 2 F py
124 0.227387 2 F pz 123 0.189966 2 F py
67 -0.169606 1 Lu fxxz 66 -0.141695 1 Lu fxxy
55 0.140482 1 Lu dxz 54 0.117363 1 Lu dxy
Vector 25 Occ=1.000000D+00 E=-7.329054D-01
MO Center= 1.6D+00, -1.3D-09, 5.2D-10, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.332299 2 F py 131 0.299682 2 F py
128 -0.277614 2 F pz 132 -0.250364 2 F pz
123 0.227387 2 F py 124 -0.189967 2 F pz
66 -0.169604 1 Lu fxxy 67 0.141693 1 Lu fxxz
54 0.140483 1 Lu dxy 55 -0.117364 1 Lu dxz
Vector 26 Occ=0.000000D+00 E=-3.457928D-01
MO Center= -2.1D-01, -1.0D-07, -1.3D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.771764 1 Lu s 8 -1.408250 1 Lu s
7 -0.932669 1 Lu s 133 -0.903520 2 F s
6 0.631735 1 Lu s 26 -0.631169 1 Lu px
29 0.561264 1 Lu px 50 0.437733 1 Lu dyy
52 0.437733 1 Lu dzz 98 0.289296 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.512735D-01
MO Center= -7.0D-02, -1.2D-07, -1.5D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.595168 1 Lu dyy 58 -0.595168 1 Lu dzz
50 0.283311 1 Lu dyy 52 -0.283310 1 Lu dzz
62 0.244896 1 Lu dyy 64 -0.244896 1 Lu dzz
38 -0.188287 1 Lu dyy 40 0.188287 1 Lu dzz
108 -0.086770 1 Lu gxxyy 110 0.086770 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.512381D-01
MO Center= -7.0D-02, -1.3D-07, -1.6D-07, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.190674 1 Lu dyz 51 0.566747 1 Lu dyz
63 0.489587 1 Lu dyz 39 -0.376571 1 Lu dyz
109 -0.173843 1 Lu gxxyz 116 -0.157582 1 Lu gyyyz
118 -0.157582 1 Lu gyzzz 45 0.095539 1 Lu dyz
99 -0.049018 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.167084D-01
MO Center= -5.9D-01, -8.9D-07, -8.8D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.922356 1 Lu pz 27 0.906728 1 Lu py
55 -0.646568 1 Lu dxz 54 -0.635612 1 Lu dxy
102 -0.434798 1 Lu fyyz 104 -0.434838 1 Lu fzzz
97 -0.426286 1 Lu fxxz 101 -0.427471 1 Lu fyyy
103 -0.427431 1 Lu fyzz 96 -0.419063 1 Lu fxxy
Vector 30 Occ=0.000000D+00 E=-2.167070D-01
MO Center= -5.9D-01, 1.9D-07, -1.1D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.922380 1 Lu py 28 -0.906751 1 Lu pz
54 -0.646564 1 Lu dxy 55 0.635610 1 Lu dxz
101 -0.434849 1 Lu fyyy 103 -0.434810 1 Lu fyzz
96 -0.426298 1 Lu fxxy 102 0.427443 1 Lu fyyz
104 0.427480 1 Lu fzzz 97 0.419074 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.153747D-01
MO Center= -9.7D-01, 8.1D-07, 1.1D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.961509 1 Lu px 29 0.860047 1 Lu px
95 -0.571774 1 Lu fxxx 98 -0.559951 1 Lu fxyy
100 -0.559951 1 Lu fxzz 133 -0.500767 2 F s
53 -0.348081 1 Lu dxx 88 -0.321958 1 Lu fxyy
90 -0.321958 1 Lu fxzz 85 -0.320055 1 Lu fxxx
Vector 32 Occ=0.000000D+00 E=-1.687418D-01
MO Center= 5.3D-01, 3.9D-08, 1.8D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.731423 1 Lu dxy 27 0.603460 1 Lu py
30 0.583154 1 Lu py 54 0.529452 1 Lu dxy
96 -0.407323 1 Lu fxxy 61 0.391737 1 Lu dxz
28 0.323213 1 Lu pz 31 0.312334 1 Lu pz
101 -0.306402 1 Lu fyyy 103 -0.306413 1 Lu fyzz
Vector 33 Occ=0.000000D+00 E=-1.687417D-01
MO Center= 5.3D-01, -1.2D-08, 1.4D-08, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.731428 1 Lu dxz 28 0.603454 1 Lu pz
31 0.583149 1 Lu pz 55 0.529459 1 Lu dxz
97 -0.407319 1 Lu fxxz 60 -0.391748 1 Lu dxy
27 -0.323196 1 Lu py 30 -0.312324 1 Lu py
102 -0.306411 1 Lu fyyz 104 -0.306399 1 Lu fzzz
Vector 34 Occ=0.000000D+00 E=-9.161834D-02
MO Center= 1.8D+00, -9.2D-08, -1.1D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.669408 1 Lu s 133 -1.369679 2 F s
9 0.868966 1 Lu s 29 0.808072 1 Lu px
32 0.726358 1 Lu px 62 -0.595193 1 Lu dyy
64 -0.595193 1 Lu dzz 56 -0.450475 1 Lu dyy
58 -0.450475 1 Lu dzz 59 0.357959 1 Lu dxx
Vector 35 Occ=0.000000D+00 E= 2.013240D-03
MO Center= -2.3D+00, -5.1D-06, -6.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.623510 1 Lu s 9 1.632877 1 Lu s
62 -1.403368 1 Lu dyy 64 -1.403368 1 Lu dzz
59 -1.208813 1 Lu dxx 29 1.155110 1 Lu px
32 -0.975386 1 Lu px 53 -0.875691 1 Lu dxx
133 -0.821386 2 F s 56 -0.717394 1 Lu dyy
Vector 36 Occ=0.000000D+00 E= 7.538808D-03
MO Center= 4.4D-01, -3.6D-07, 2.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.002231 1 Lu py 30 0.979097 1 Lu py
34 0.966928 1 Lu pz 31 -0.944610 1 Lu pz
54 0.301267 1 Lu dxy 55 -0.290655 1 Lu dxz
60 -0.281317 1 Lu dxy 61 0.271408 1 Lu dxz
24 -0.263788 1 Lu py 25 0.254496 1 Lu pz
Vector 37 Occ=0.000000D+00 E= 7.539726D-03
MO Center= 4.4D-01, 4.9D-06, 5.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.002227 1 Lu pz 31 0.979098 1 Lu pz
33 -0.966925 1 Lu py 30 0.944610 1 Lu py
55 0.301270 1 Lu dxz 54 0.290658 1 Lu dxy
61 -0.281321 1 Lu dxz 60 -0.271412 1 Lu dxy
25 -0.263784 1 Lu pz 24 -0.254492 1 Lu py
Vector 38 Occ=0.000000D+00 E= 3.449441D-02
MO Center= 8.7D-01, 9.8D-08, 1.0D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.705744 1 Lu px 133 -3.225788 2 F s
10 -2.726250 1 Lu s 59 2.421262 1 Lu dxx
9 1.917501 1 Lu s 32 -1.122865 1 Lu px
26 -1.096397 1 Lu px 134 0.767110 2 F px
53 0.730441 1 Lu dxx 62 0.726405 1 Lu dyy
Vector 39 Occ=0.000000D+00 E= 7.610431D-02
MO Center= -4.0D-01, 3.7D-07, 3.4D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.281126 1 Lu pz 27 1.271626 1 Lu py
61 -1.174228 1 Lu dxz 60 -1.165520 1 Lu dxy
31 -0.656359 1 Lu pz 30 -0.651491 1 Lu py
55 0.576484 1 Lu dxz 54 0.572209 1 Lu dxy
102 -0.560100 1 Lu fyyz 104 -0.560043 1 Lu fzzz
Vector 40 Occ=0.000000D+00 E= 7.610645D-02
MO Center= -4.0D-01, -1.8D-07, -1.3D-07, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.281154 1 Lu py 28 -1.271652 1 Lu pz
60 -1.174200 1 Lu dxy 61 1.165492 1 Lu dxz
30 -0.656350 1 Lu py 31 0.651482 1 Lu pz
54 0.576476 1 Lu dxy 55 -0.572201 1 Lu dxz
101 -0.560053 1 Lu fyyy 103 -0.560110 1 Lu fyzz
Vector 41 Occ=0.000000D+00 E= 9.979968D-02
MO Center= -6.2D-02, 1.7D-07, 2.0D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.912460 1 Lu dyy 64 -0.912426 1 Lu dzz
56 -0.423994 1 Lu dyy 58 0.423997 1 Lu dzz
50 -0.217052 1 Lu dyy 52 0.217054 1 Lu dzz
38 0.169360 1 Lu dyy 40 -0.169358 1 Lu dzz
44 -0.075856 1 Lu dyy 46 0.075857 1 Lu dzz
Vector 42 Occ=0.000000D+00 E= 9.995275D-02
MO Center= -6.2D-02, 1.6D-07, 2.0D-07, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.824772 1 Lu dyz 57 -0.847555 1 Lu dyz
51 -0.434122 1 Lu dyz 39 0.338767 1 Lu dyz
45 -0.151782 1 Lu dyz 116 -0.072271 1 Lu gyyyz
118 -0.072272 1 Lu gyzzz 109 -0.066295 1 Lu gxxyz
Vector 43 Occ=0.000000D+00 E= 1.026681D-01
MO Center= 8.2D-01, -8.1D-08, -9.5D-08, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.553905 1 Lu s 133 -2.342698 2 F s
134 1.742490 2 F px 26 1.437445 1 Lu px
29 1.180534 1 Lu px 62 -0.964385 1 Lu dyy
64 -0.964414 1 Lu dzz 59 0.735352 1 Lu dxx
53 -0.729675 1 Lu dxx 95 -0.636085 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.514558D-01
MO Center= 4.5D-01, 1.3D-08, 1.6D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.987855 1 Lu s 59 -2.349298 1 Lu dxx
134 1.558163 2 F px 133 1.104061 2 F s
32 -0.974718 1 Lu px 10 0.911960 1 Lu s
62 -0.658744 1 Lu dyy 64 -0.658744 1 Lu dzz
8 -0.607430 1 Lu s 56 -0.576125 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.738217D-01
MO Center= 1.3D+00, 7.7D-08, 6.8D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.774996 2 F py 60 1.720675 1 Lu dxy
136 -1.555294 2 F pz 61 1.507695 1 Lu dxz
30 0.707855 1 Lu py 31 0.620236 1 Lu pz
131 0.405939 2 F py 132 0.355694 2 F pz
33 0.254578 1 Lu py 34 0.223070 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.738220D-01
MO Center= 1.3D+00, -8.0D-09, 1.3D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -1.774996 2 F pz 61 1.720689 1 Lu dxz
135 1.555295 2 F py 60 -1.507712 1 Lu dxy
31 0.707881 1 Lu pz 30 -0.620267 1 Lu py
132 0.405938 2 F pz 131 -0.355693 2 F py
34 0.254562 1 Lu pz 33 -0.223051 1 Lu py
Vector 47 Occ=0.000000D+00 E= 2.003076D-01
MO Center= 1.8D-01, -2.4D-07, -3.0D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.435417 1 Lu s 9 3.786094 1 Lu s
62 -2.908956 1 Lu dyy 64 -2.908956 1 Lu dzz
59 -2.703904 1 Lu dxx 133 1.388682 2 F s
56 -1.370930 1 Lu dyy 58 -1.370930 1 Lu dzz
134 -1.169830 2 F px 53 -0.982249 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.259201D-01
MO Center= 9.3D-01, 3.8D-08, 4.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 15.238116 2 F s 9 -13.120028 1 Lu s
29 -7.914955 1 Lu px 134 -4.929006 2 F px
129 -3.216712 2 F s 59 -2.450788 1 Lu dxx
26 -1.956272 1 Lu px 62 1.490587 1 Lu dyy
64 1.490587 1 Lu dzz 56 0.923368 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.980588D-01
MO Center= -1.7D-01, 3.0D-07, 3.0D-07, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.178327 1 Lu py 28 5.888583 1 Lu pz
96 -2.417776 1 Lu fxxy 30 -2.405522 1 Lu py
101 -2.371816 1 Lu fyyy 103 -2.371791 1 Lu fyzz
97 -2.304389 1 Lu fxxz 31 -2.292711 1 Lu pz
102 -2.260561 1 Lu fyyz 104 -2.260584 1 Lu fzzz
Vector 50 Occ=0.000000D+00 E= 3.980603D-01
MO Center= -1.7D-01, 1.2D-08, 8.2D-08, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -6.178347 1 Lu pz 27 5.888607 1 Lu py
97 2.417788 1 Lu fxxz 31 2.405522 1 Lu pz
102 2.371811 1 Lu fyyz 104 2.371826 1 Lu fzzz
96 -2.304404 1 Lu fxxy 30 -2.292711 1 Lu py
101 -2.260597 1 Lu fyyy 103 -2.260583 1 Lu fyzz
Vector 51 Occ=0.000000D+00 E= 4.440093D-01
MO Center= -7.5D-02, 8.1D-08, 9.9D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.176052 1 Lu px 29 -4.483091 1 Lu px
95 -4.005115 1 Lu fxxx 98 -3.819120 1 Lu fxyy
100 -3.819119 1 Lu fxzz 133 2.675140 2 F s
88 -1.527113 1 Lu fxyy 90 -1.527113 1 Lu fxzz
59 -1.505827 1 Lu dxx 85 -1.501171 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 5.664065D-01
MO Center= -2.1D-01, -1.5D-08, -1.7D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.434743 1 Lu s 53 -4.669897 1 Lu dxx
56 -4.403028 1 Lu dyy 58 -4.403029 1 Lu dzz
59 -4.117451 1 Lu dxx 62 -4.128882 1 Lu dyy
64 -4.128882 1 Lu dzz 10 3.828024 1 Lu s
26 -1.702525 1 Lu px 47 -1.233071 1 Lu dxx
Vector 53 Occ=0.000000D+00 E= 7.283591D-01
MO Center= -9.8D-02, 2.4D-08, 2.8D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.654250 1 Lu dyy 58 -1.654244 1 Lu dzz
108 -0.824318 1 Lu gxxyy 110 0.824319 1 Lu gxxzz
115 -0.823151 1 Lu gyyyy 119 0.823150 1 Lu gzzzz
62 -0.638745 1 Lu dyy 64 0.638748 1 Lu dzz
44 -0.296856 1 Lu dyy 46 0.296857 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.284080D-01
MO Center= -9.7D-02, 2.0D-08, 2.5D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.308757 1 Lu dyz 109 -1.648476 1 Lu gxxyz
116 -1.646391 1 Lu gyyyz 118 -1.646391 1 Lu gyzzz
63 -1.277825 1 Lu dyz 45 -0.593773 1 Lu dyz
39 0.575037 1 Lu dyz 99 -0.432049 1 Lu fxyz
51 -0.397492 1 Lu dyz 69 0.086542 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.742000D-01
MO Center= -2.8D-01, 5.9D-08, 5.9D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.366108 1 Lu dxz 54 2.302647 1 Lu dxy
107 -1.136256 1 Lu gxxxz 112 -1.123674 1 Lu gxyyz
114 -1.123783 1 Lu gxzzz 106 -1.105781 1 Lu gxxxy
111 -1.093642 1 Lu gxyyy 113 -1.093536 1 Lu gxyzz
61 -1.084523 1 Lu dxz 60 -1.055435 1 Lu dxy
Vector 56 Occ=0.000000D+00 E= 7.742002D-01
MO Center= -2.8D-01, -2.3D-09, 5.3D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.366114 1 Lu dxy 55 -2.302652 1 Lu dxz
106 -1.136259 1 Lu gxxxy 111 -1.123786 1 Lu gxyyy
113 -1.123679 1 Lu gxyzz 107 1.105784 1 Lu gxxxz
112 1.093541 1 Lu gxyyz 114 1.093645 1 Lu gxzzz
60 -1.084529 1 Lu dxy 61 1.055441 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.767005D-01
MO Center= -2.4D-01, -2.2D-08, -2.6D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.760050 1 Lu s 53 2.449497 1 Lu dxx
133 -1.790734 2 F s 26 1.675294 1 Lu px
129 -1.523003 2 F s 56 -1.500045 1 Lu dyy
58 -1.500048 1 Lu dzz 134 1.251002 2 F px
23 -1.128314 1 Lu px 29 1.104624 1 Lu px
Vector 58 Occ=0.000000D+00 E= 8.088788D-01
MO Center= -6.5D-02, -3.2D-09, 1.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.847941 1 Lu fyzz 102 1.709301 1 Lu fyyz
101 -0.617371 1 Lu fyyy 104 -0.571051 1 Lu fzzz
73 -0.380521 1 Lu fyzz 72 -0.351972 1 Lu fyyz
93 -0.289898 1 Lu fyzz 92 -0.268148 1 Lu fyyz
71 0.126838 1 Lu fyyy 74 0.117322 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 8.088788D-01
MO Center= -6.5D-02, -2.2D-09, 1.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.847901 1 Lu fyyz 103 -1.709261 1 Lu fyzz
104 -0.617412 1 Lu fzzz 101 0.571092 1 Lu fyyy
72 -0.380520 1 Lu fyyz 73 0.351971 1 Lu fyzz
92 -0.289910 1 Lu fyyz 93 0.268160 1 Lu fyzz
74 0.126839 1 Lu fzzz 71 -0.117323 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 8.136243D-01
MO Center= 1.9D-02, -7.1D-09, -9.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.012690 1 Lu fxyy 100 -2.012692 1 Lu fxzz
68 -0.416625 1 Lu fxyy 70 0.416624 1 Lu fxzz
88 -0.309398 1 Lu fxyy 90 0.309397 1 Lu fxzz
56 0.166791 1 Lu dyy 58 -0.166794 1 Lu dzz
146 0.083454 2 F dyy 148 -0.083454 2 F dzz
Vector 61 Occ=0.000000D+00 E= 8.136711D-01
MO Center= 1.8D-02, -8.4D-09, -1.0D-08, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.025861 1 Lu fxyz 69 -0.833270 1 Lu fxyz
89 -0.619051 1 Lu fxyz 57 0.330811 1 Lu dyz
147 0.166911 2 F dyz 116 -0.153949 1 Lu gyyyz
118 -0.153949 1 Lu gyzzz 109 -0.147308 1 Lu gxxyz
63 -0.131338 1 Lu dyz 79 -0.091276 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.876397D-01
MO Center= 2.6D-01, 1.7D-09, 1.2D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.882632 1 Lu fxxz 96 1.772811 1 Lu fxxy
55 0.571867 1 Lu dxz 54 0.538509 1 Lu dxy
28 -0.370950 1 Lu pz 67 -0.365528 1 Lu fxxz
27 -0.349310 1 Lu py 66 -0.344206 1 Lu fxxy
107 -0.323898 1 Lu gxxxz 106 -0.305004 1 Lu gxxxy
Vector 63 Occ=0.000000D+00 E= 8.876408D-01
MO Center= 2.6D-01, -3.5D-09, -3.3D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.882650 1 Lu fxxy 97 -1.772829 1 Lu fxxz
54 0.571856 1 Lu dxy 55 -0.538497 1 Lu dxz
27 -0.370981 1 Lu py 66 -0.365528 1 Lu fxxy
28 0.349341 1 Lu pz 67 0.344205 1 Lu fxxz
106 -0.323893 1 Lu gxxxy 107 0.304999 1 Lu gxxxz
Vector 64 Occ=0.000000D+00 E= 1.159039D+00
MO Center= 2.0D+00, -2.4D-09, -2.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.609763 2 F s 95 -3.007468 1 Lu fxxx
130 -2.492305 2 F px 23 2.325156 1 Lu px
9 -2.209644 1 Lu s 26 2.110894 1 Lu px
29 -1.872272 1 Lu px 98 -1.396792 1 Lu fxyy
100 -1.396792 1 Lu fxzz 88 -1.374481 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.253691D+00
MO Center= 1.5D+00, -5.6D-08, -5.9D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.180002 1 Lu pz 27 3.022622 1 Lu py
97 -2.600441 1 Lu fxxz 96 -2.471744 1 Lu fxxy
102 -1.916246 1 Lu fyyz 104 -1.916164 1 Lu fzzz
101 -1.821332 1 Lu fyyy 103 -1.821410 1 Lu fyzz
25 1.506625 1 Lu pz 24 1.432062 1 Lu py
Vector 66 Occ=0.000000D+00 E= 1.253691D+00
MO Center= 1.5D+00, 3.3D-10, -1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.180136 1 Lu py 28 -3.022753 1 Lu pz
96 -2.600514 1 Lu fxxy 97 2.471816 1 Lu fxxz
101 -1.916245 1 Lu fyyy 103 -1.916330 1 Lu fyzz
102 1.821493 1 Lu fyyz 104 1.821411 1 Lu fzzz
24 1.506673 1 Lu py 25 -1.432108 1 Lu pz
Vector 67 Occ=0.000000D+00 E= 1.273543D+00
MO Center= 7.8D-01, 5.4D-08, 5.7D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.914066 2 F s 9 -7.732524 1 Lu s
26 -7.177347 1 Lu px 129 -5.400095 2 F s
98 4.892589 1 Lu fxyy 100 4.892589 1 Lu fxzz
95 3.988934 1 Lu fxxx 29 -3.164468 1 Lu px
134 -2.982122 2 F px 23 -2.526012 1 Lu px
Vector 68 Occ=0.000000D+00 E= 1.282827D+00
MO Center= 1.7D-01, -2.7D-09, 4.8D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.376079 1 Lu py 28 -9.055162 1 Lu pz
101 -5.654119 1 Lu fyyy 103 -5.654375 1 Lu fyzz
102 5.460842 1 Lu fyyz 104 5.460593 1 Lu fzzz
96 -5.203059 1 Lu fxxy 97 5.024972 1 Lu fxxz
24 3.437592 1 Lu py 25 -3.319931 1 Lu pz
Vector 69 Occ=0.000000D+00 E= 1.282830D+00
MO Center= 1.7D-01, 3.7D-08, 3.9D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.376145 1 Lu pz 27 9.055225 1 Lu py
102 -5.654399 1 Lu fyyz 104 -5.654155 1 Lu fzzz
101 -5.460629 1 Lu fyyy 103 -5.460863 1 Lu fyzz
97 -5.203110 1 Lu fxxz 96 -5.025022 1 Lu fxxy
25 3.437614 1 Lu pz 24 3.319954 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.338600D+00
MO Center= 2.7D-01, -3.7D-09, -4.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.401341 1 Lu px 95 -6.194909 1 Lu fxxx
98 -5.128320 1 Lu fxyy 100 -5.128320 1 Lu fxzz
23 4.069290 1 Lu px 88 -2.872058 1 Lu fxyy
90 -2.872058 1 Lu fxzz 85 -2.784171 1 Lu fxxx
29 -2.586955 1 Lu px 9 -2.167397 1 Lu s
Vector 71 Occ=0.000000D+00 E= 1.404020D+00
MO Center= 5.6D-01, 5.0D-09, 5.1D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.749938 1 Lu px 129 -8.279464 2 F s
133 6.655384 2 F s 98 -6.303301 1 Lu fxyy
100 -6.303301 1 Lu fxzz 29 -4.220064 1 Lu px
95 -3.309566 1 Lu fxxx 8 2.275562 1 Lu s
59 -2.284304 1 Lu dxx 130 2.237800 2 F px
Vector 72 Occ=0.000000D+00 E= 1.610386D+00
MO Center= -3.4D-02, 2.1D-10, -2.9D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.555705 1 Lu s 8 11.480485 1 Lu s
7 7.840732 1 Lu s 6 -7.684994 1 Lu s
53 -6.673783 1 Lu dxx 50 -6.378090 1 Lu dyy
52 -6.378090 1 Lu dzz 47 -6.284664 1 Lu dxx
56 -5.281503 1 Lu dyy 58 -5.281504 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.825417D+00
MO Center= 1.4D+00, 4.3D-10, 6.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.029955 1 Lu gxxyz 147 1.615773 2 F dyz
99 -0.660880 1 Lu fxyz 116 -0.251090 1 Lu gyyyz
118 -0.251090 1 Lu gyzzz 57 -0.209029 1 Lu dyz
69 0.179870 1 Lu fxyz 89 -0.111698 1 Lu fxyz
79 0.065158 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.825427D+00
MO Center= 1.4D+00, 4.9D-10, 6.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.014963 1 Lu gxxyy 110 -1.014963 1 Lu gxxzz
146 0.807889 2 F dyy 148 -0.807889 2 F dzz
98 -0.330434 1 Lu fxyy 100 0.330434 1 Lu fxzz
115 -0.125510 1 Lu gyyyy 119 0.125510 1 Lu gzzzz
56 -0.104534 1 Lu dyy 58 0.104534 1 Lu dzz
Vector 75 Occ=0.000000D+00 E= 1.944331D+00
MO Center= 7.6D-01, 1.1D-09, 1.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.620946 1 Lu gxxxz 106 1.525493 1 Lu gxxxy
145 -0.969195 2 F dxz 97 -0.935073 1 Lu fxxz
144 -0.912122 2 F dxy 96 -0.880010 1 Lu fxxy
55 -0.605372 1 Lu dxz 54 -0.569723 1 Lu dxy
112 -0.528230 1 Lu gxyyz 114 -0.528749 1 Lu gxzzz
Vector 76 Occ=0.000000D+00 E= 1.944332D+00
MO Center= 7.6D-01, -3.9D-10, -2.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.620948 1 Lu gxxxy 107 -1.525495 1 Lu gxxxz
144 -0.969195 2 F dxy 96 -0.935070 1 Lu fxxy
145 0.912122 2 F dxz 97 0.880006 1 Lu fxxz
54 -0.605375 1 Lu dxy 55 0.569726 1 Lu dxz
111 -0.528748 1 Lu gxyyy 113 -0.528214 1 Lu gxyzz
Vector 77 Occ=0.000000D+00 E= 2.333464D+00
MO Center= -6.2D-02, 3.6D-09, 4.6D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958039 1 Lu gyyyz 118 -2.958041 1 Lu gyzzz
Vector 78 Occ=0.000000D+00 E= 2.333572D+00
MO Center= -6.2D-02, 3.6D-09, 4.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.411294 1 Lu gyyzz 115 -0.752392 1 Lu gyyyy
119 -0.752392 1 Lu gzzzz 8 0.225369 1 Lu s
7 -0.213047 1 Lu s 6 0.046145 1 Lu s
50 -0.033004 1 Lu dyy 52 -0.033004 1 Lu dzz
47 -0.032403 1 Lu dxx 108 -0.025698 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.338538D+00
MO Center= -5.9D-02, 1.3D-09, 1.6D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.003957 1 Lu gxyzz 112 3.784377 1 Lu gxyyz
111 -1.669093 1 Lu gxyyy 114 -1.262294 1 Lu gxzzz
Vector 80 Occ=0.000000D+00 E= 2.338538D+00
MO Center= -5.9D-02, 1.4D-09, 1.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.003948 1 Lu gxyyz 113 -3.784366 1 Lu gxyzz
114 -1.669102 1 Lu gxzzz 111 1.262305 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.391392D+00
MO Center= 4.9D-01, 3.5D-10, 3.9D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.099393 1 Lu px 8 -3.511550 1 Lu s
95 -3.112168 1 Lu fxxx 26 2.527320 1 Lu px
88 -2.429990 1 Lu fxyy 90 -2.429990 1 Lu fxzz
108 -2.377114 1 Lu gxxyy 110 -2.377122 1 Lu gxxzz
9 -2.187702 1 Lu s 7 -2.116652 1 Lu s
Vector 82 Occ=0.000000D+00 E= 2.421677D+00
MO Center= 1.6D-01, 9.8D-10, 1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.244127 1 Lu gxxyy 110 -3.244122 1 Lu gxxzz
115 -0.510117 1 Lu gyyyy 119 0.510118 1 Lu gzzzz
146 -0.315253 2 F dyy 148 0.315254 2 F dzz
98 0.086071 1 Lu fxyy 100 -0.086066 1 Lu fxzz
88 0.073714 1 Lu fxyy 90 -0.073708 1 Lu fxzz
Vector 83 Occ=0.000000D+00 E= 2.421679D+00
MO Center= 1.6D-01, 1.0D-09, 1.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.486745 1 Lu gxxyz 116 -1.021754 1 Lu gyyyz
118 -1.021752 1 Lu gyzzz 147 -0.630531 2 F dyz
99 0.172206 1 Lu fxyz 89 0.147600 1 Lu fxyz
69 -0.089998 1 Lu fxyz 51 -0.077404 1 Lu dyz
79 -0.047262 1 Lu fxyz 57 0.035413 1 Lu dyz
Vector 84 Occ=0.000000D+00 E= 2.738359D+00
MO Center= 7.9D-02, -2.3D-09, -1.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.231713 1 Lu px 108 2.822280 1 Lu gxxyy
110 2.822279 1 Lu gxxzz 53 -2.598928 1 Lu dxx
117 -2.502679 1 Lu gyyzz 129 1.970076 2 F s
85 -1.445350 1 Lu fxxx 95 -1.431256 1 Lu fxxx
47 -1.370769 1 Lu dxx 115 -1.251798 1 Lu gyyyy
Vector 85 Occ=0.000000D+00 E= 2.746240D+00
MO Center= -6.2D-02, 8.7D-09, 9.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.368877 1 Lu gyyyz 118 4.368876 1 Lu gyzzz
109 4.229485 1 Lu gxxyz 51 -3.843876 1 Lu dyz
57 -2.614006 1 Lu dyz 39 0.714104 1 Lu dyz
63 0.579243 1 Lu dyz 45 0.192944 1 Lu dyz
89 -0.053973 1 Lu fxyz 147 0.040453 2 F dyz
Vector 86 Occ=0.000000D+00 E= 2.746339D+00
MO Center= -6.2D-02, 5.9D-09, 7.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.184465 1 Lu gyyyy 119 -2.184465 1 Lu gzzzz
108 2.113399 1 Lu gxxyy 110 -2.113398 1 Lu gxxzz
50 -1.921695 1 Lu dyy 52 1.921695 1 Lu dzz
56 -1.306949 1 Lu dyy 58 1.306950 1 Lu dzz
38 0.357109 1 Lu dyy 40 -0.357109 1 Lu dzz
Vector 87 Occ=0.000000D+00 E= 2.750134D+00
MO Center= 3.0D-03, -2.4D-09, -2.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -3.600910 1 Lu gxyyz 114 -3.599534 1 Lu gxzzz
111 3.504386 1 Lu gxyyy 113 3.505725 1 Lu gxyzz
49 2.296546 1 Lu dxz 48 -2.235841 1 Lu dxy
55 1.945343 1 Lu dxz 54 -1.893921 1 Lu dxy
107 -1.526363 1 Lu gxxxz 106 1.486017 1 Lu gxxxy
Vector 88 Occ=0.000000D+00 E= 2.750135D+00
MO Center= 3.0D-03, 2.4D-09, 1.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.599535 1 Lu gxyyy 113 3.600891 1 Lu gxyzz
112 3.505707 1 Lu gxyyz 114 3.504386 1 Lu gxzzz
48 -2.296534 1 Lu dxy 49 -2.235828 1 Lu dxz
54 -1.945341 1 Lu dxy 55 -1.893919 1 Lu dxz
106 1.526339 1 Lu gxxxy 107 1.485991 1 Lu gxxxz
Vector 89 Occ=0.000000D+00 E= 2.891928D+00
MO Center= 5.8D-01, -2.1D-10, -1.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.404649 1 Lu gxxxz 106 -2.780154 1 Lu gxxxy
49 -1.588644 1 Lu dxz 48 1.297246 1 Lu dxy
145 0.936741 2 F dxz 144 -0.764922 2 F dxy
55 -0.558353 1 Lu dxz 28 0.536779 1 Lu pz
54 0.455935 1 Lu dxy 27 -0.438322 1 Lu py
Vector 90 Occ=0.000000D+00 E= 2.891928D+00
MO Center= 5.8D-01, 3.4D-10, 2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.404661 1 Lu gxxxy 107 2.780169 1 Lu gxxxz
48 -1.588661 1 Lu dxy 49 -1.297268 1 Lu dxz
144 0.936738 2 F dxy 145 0.764918 2 F dxz
54 -0.558368 1 Lu dxy 27 0.536774 1 Lu py
55 -0.455953 1 Lu dxz 28 0.438316 1 Lu pz
Vector 91 Occ=0.000000D+00 E= 3.260002D+00
MO Center= -6.7D-02, -1.6D-09, -1.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.998619 1 Lu py 25 -13.542045 1 Lu pz
27 8.912485 1 Lu py 28 -8.621798 1 Lu pz
86 -7.413069 1 Lu fxxy 91 -7.245267 1 Lu fyyy
93 -7.246374 1 Lu fyzz 101 -7.237075 1 Lu fyyy
103 -7.236557 1 Lu fyzz 87 7.171286 1 Lu fxxz
Vector 92 Occ=0.000000D+00 E= 3.260006D+00
MO Center= -6.7D-02, -2.3D-09, -2.5D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.998597 1 Lu pz 24 13.542024 1 Lu py
28 8.912484 1 Lu pz 27 8.621797 1 Lu py
87 -7.413051 1 Lu fxxz 92 -7.246363 1 Lu fyyz
94 -7.245253 1 Lu fzzz 102 -7.236554 1 Lu fyyz
104 -7.237072 1 Lu fzzz 86 -7.171269 1 Lu fxxy
Vector 93 Occ=0.000000D+00 E= 3.337433D+00
MO Center= -2.0D-01, -1.1D-09, -1.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.894305 1 Lu px 26 12.905535 1 Lu px
95 -10.308985 1 Lu fxxx 98 -10.179500 1 Lu fxyy
100 -10.179500 1 Lu fxzz 85 -9.869305 1 Lu fxxx
88 -9.710873 1 Lu fxyy 90 -9.710873 1 Lu fxzz
78 -3.222130 1 Lu fxyy 80 -3.222130 1 Lu fxzz
Vector 94 Occ=0.000000D+00 E= 3.497641D+00
MO Center= -6.2D-02, -2.4D-10, -2.5D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.304107 1 Lu fyyz 93 -2.251534 1 Lu fyzz
102 -1.167467 1 Lu fyyz 103 1.140828 1 Lu fyzz
94 -0.770331 1 Lu fzzz 91 0.752754 1 Lu fyyy
72 -0.705254 1 Lu fyyz 73 0.689162 1 Lu fyzz
82 -0.492830 1 Lu fyyz 83 0.481585 1 Lu fyzz
Vector 95 Occ=0.000000D+00 E= 3.497641D+00
MO Center= -6.2D-02, -2.0D-10, -1.4D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.304103 1 Lu fyzz 92 2.251529 1 Lu fyyz
103 -1.167472 1 Lu fyzz 102 -1.140833 1 Lu fyyz
91 -0.770335 1 Lu fyyy 94 -0.752758 1 Lu fzzz
73 -0.705254 1 Lu fyzz 72 -0.689161 1 Lu fyyz
83 -0.492829 1 Lu fyzz 82 -0.481584 1 Lu fyyz
Vector 96 Occ=0.000000D+00 E= 3.516432D+00
MO Center= 1.2D+00, 5.1D-09, 5.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.427990 2 F s 133 -4.279993 2 F s
9 4.059559 1 Lu s 26 -2.697354 1 Lu px
130 -2.510799 2 F px 23 -2.438993 1 Lu px
29 2.233578 1 Lu px 105 -2.074056 1 Lu gxxxx
88 1.897202 1 Lu fxyy 90 1.897205 1 Lu fxzz
Vector 97 Occ=0.000000D+00 E= 3.523802D+00
MO Center= -5.7D-02, -3.5D-10, -2.9D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.266797 1 Lu fxyz 99 -2.725856 1 Lu fxyz
69 -1.603662 1 Lu fxyz 79 -1.114460 1 Lu fxyz
147 0.170624 2 F dyz 109 -0.109856 1 Lu gxxyz
116 0.085386 1 Lu gyyyz 118 0.085386 1 Lu gyzzz
57 -0.058589 1 Lu dyz 51 -0.037197 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.524033D+00
MO Center= -5.7D-02, 2.3D-10, 2.5D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.633361 1 Lu fxyy 90 -2.633360 1 Lu fxzz
98 -1.362965 1 Lu fxyy 100 1.362966 1 Lu fxzz
68 -0.801858 1 Lu fxyy 70 0.801857 1 Lu fxzz
78 -0.557148 1 Lu fxyy 80 0.557148 1 Lu fxzz
146 0.085303 2 F dyy 148 -0.085304 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.702825D+00
MO Center= -1.1D-02, 7.2D-12, -1.2D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.098558 1 Lu fxxz 86 2.016613 1 Lu fxxy
97 1.967358 1 Lu fxxz 96 -1.890538 1 Lu fxxy
92 0.935285 1 Lu fyyz 94 0.934839 1 Lu fzzz
91 -0.898336 1 Lu fyyy 93 -0.898764 1 Lu fyzz
25 -0.745673 1 Lu pz 24 0.716557 1 Lu py
Vector 100 Occ=0.000000D+00 E= 3.702826D+00
MO Center= -1.1D-02, -3.9D-09, -3.7D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.098568 1 Lu fxxy 87 2.016624 1 Lu fxxz
96 -1.967348 1 Lu fxxy 97 -1.890527 1 Lu fxxz
91 -0.934827 1 Lu fyyy 93 -0.935282 1 Lu fyzz
92 -0.898762 1 Lu fyyz 94 -0.898323 1 Lu fzzz
24 0.745655 1 Lu py 25 0.716538 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.978562D+00
MO Center= 3.1D-01, -3.7D-11, -6.1D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 15.607277 1 Lu s 7 10.731874 1 Lu s
6 -9.133898 1 Lu s 50 -7.693026 1 Lu dyy
52 -7.693026 1 Lu dzz 47 -7.089705 1 Lu dxx
9 4.379819 1 Lu s 53 -4.136086 1 Lu dxx
108 3.817969 1 Lu gxxyy 110 3.817969 1 Lu gxxzz
Vector 102 Occ=0.000000D+00 E= 4.043075D+00
MO Center= 1.7D-01, -7.9D-10, -8.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 27.699020 1 Lu s 7 19.496169 1 Lu s
6 -16.324537 1 Lu s 47 -13.718512 1 Lu dxx
50 -13.008877 1 Lu dyy 52 -13.008877 1 Lu dzz
9 7.886410 1 Lu s 41 -6.570084 1 Lu dxx
44 -6.585591 1 Lu dyy 46 -6.585591 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.051284D+00
MO Center= 1.3D+00, -1.9D-10, -1.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.661694 2 F s 133 -5.145223 2 F s
9 2.426715 1 Lu s 26 -2.370907 1 Lu px
29 2.228606 1 Lu px 143 -2.070760 2 F dxx
146 -2.036356 2 F dyy 148 -2.036356 2 F dzz
98 1.432566 1 Lu fxyy 100 1.432566 1 Lu fxzz
Vector 104 Occ=0.000000D+00 E= 6.261405D+00
MO Center= 1.7D+00, 2.0D-10, 2.1D-10, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.090554 2 F pz 127 1.062504 2 F py
124 -0.900164 2 F pz 123 -0.877010 2 F py
132 -0.699029 2 F pz 131 -0.681049 2 F py
49 -0.493684 1 Lu dxz 48 -0.480986 1 Lu dxy
136 0.385686 2 F pz 135 0.375766 2 F py
Vector 105 Occ=0.000000D+00 E= 6.261406D+00
MO Center= 1.7D+00, 1.0D-11, -5.0D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.090554 2 F py 128 -1.062504 2 F pz
123 -0.900164 2 F py 124 0.877010 2 F pz
131 -0.699029 2 F py 132 0.681049 2 F pz
48 -0.493685 1 Lu dxy 49 0.480987 1 Lu dxz
135 0.385686 2 F py 136 -0.375766 2 F pz
Vector 106 Occ=0.000000D+00 E= 6.528250D+00
MO Center= 9.4D-01, 8.5D-10, 8.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 14.452651 1 Lu px 88 -9.560340 1 Lu fxyy
90 -9.560340 1 Lu fxzz 85 -9.174554 1 Lu fxxx
20 7.475605 1 Lu px 26 5.441104 1 Lu px
95 -5.328060 1 Lu fxxx 98 -4.565962 1 Lu fxyy
100 -4.565962 1 Lu fxzz 75 -3.635320 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.781781D+00
MO Center= -5.7D-02, -1.1D-09, -1.3D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.961700 1 Lu py 25 -18.552603 1 Lu pz
86 -12.443879 1 Lu fxxy 91 -12.454986 1 Lu fyyy
93 -12.454880 1 Lu fyzz 87 12.175403 1 Lu fxxz
92 12.186166 1 Lu fyyz 94 12.186271 1 Lu fzzz
21 10.330918 1 Lu py 22 -10.108029 1 Lu pz
Vector 108 Occ=0.000000D+00 E= 6.781784D+00
MO Center= -5.7D-02, 3.2D-09, 3.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.961710 1 Lu pz 24 18.552612 1 Lu py
87 -12.443883 1 Lu fxxz 92 -12.454884 1 Lu fyyz
94 -12.454990 1 Lu fzzz 86 -12.175407 1 Lu fxxy
91 -12.186275 1 Lu fyyy 93 -12.186170 1 Lu fyzz
22 10.330913 1 Lu pz 21 10.108025 1 Lu py
Vector 109 Occ=0.000000D+00 E= 6.966022D+00
MO Center= -1.1D-02, 1.1D-08, 1.2D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 22.469663 1 Lu px 85 -14.899059 1 Lu fxxx
88 -14.666115 1 Lu fxyy 90 -14.666115 1 Lu fxzz
20 12.088709 1 Lu px 26 8.332282 1 Lu px
98 -7.746603 1 Lu fxyy 100 -7.746603 1 Lu fxzz
95 -7.096130 1 Lu fxxx 78 -5.771747 1 Lu fxyy
Vector 110 Occ=0.000000D+00 E= 6.995988D+00
MO Center= -6.2D-02, -1.8D-09, -1.4D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.591288 1 Lu dyz 45 -4.774226 1 Lu dyz
109 -4.756319 1 Lu gxxyz 116 -4.764483 1 Lu gyyyz
118 -4.764483 1 Lu gyzzz 57 1.697943 1 Lu dyz
39 1.542810 1 Lu dyz 63 -0.328011 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.996305D+00
MO Center= -6.2D-02, 2.1D-09, 2.0D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.795767 1 Lu dyy 52 -3.795765 1 Lu dzz
44 -2.387120 1 Lu dyy 46 2.387121 1 Lu dzz
108 -2.378292 1 Lu gxxyy 110 2.378293 1 Lu gxxzz
115 -2.382385 1 Lu gyyyy 119 2.382384 1 Lu gzzzz
56 0.849061 1 Lu dyy 58 -0.849061 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.030707D+00
MO Center= -4.9D-02, 4.6D-10, -9.0D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.469485 1 Lu dxz 48 5.280608 1 Lu dxy
107 3.473135 1 Lu gxxxz 112 3.445452 1 Lu gxyyz
114 3.445470 1 Lu gxzzz 43 3.425345 1 Lu dxz
106 -3.353198 1 Lu gxxxy 111 -3.326488 1 Lu gxyyy
113 -3.326470 1 Lu gxyzz 42 -3.307058 1 Lu dxy
Vector 113 Occ=0.000000D+00 E= 7.030708D+00
MO Center= -4.9D-02, -9.7D-09, -9.3D-09, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.469486 1 Lu dxy 49 5.280609 1 Lu dxz
106 -3.473135 1 Lu gxxxy 111 -3.445470 1 Lu gxyyy
113 -3.445453 1 Lu gxyzz 42 -3.425345 1 Lu dxy
107 -3.353198 1 Lu gxxxz 112 -3.326472 1 Lu gxyyz
114 -3.326488 1 Lu gxzzz 43 -3.307058 1 Lu dxz
Vector 114 Occ=0.000000D+00 E= 7.464522D+00
MO Center= 4.5D-01, 3.0D-10, 3.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.881180 1 Lu dxx 23 -3.995073 1 Lu px
105 -3.636483 1 Lu gxxxx 8 -3.391756 1 Lu s
85 3.068956 1 Lu fxxx 20 -2.981063 1 Lu px
88 2.631123 1 Lu fxyy 90 2.631123 1 Lu fxzz
7 -2.409081 1 Lu s 117 2.183950 1 Lu gyyzz
Vector 115 Occ=0.000000D+00 E= 8.652346D+00
MO Center= -6.3D-02, -1.9D-09, -2.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.895906 1 Lu s 7 37.266439 1 Lu s
6 -31.052051 1 Lu s 47 -20.404511 1 Lu dxx
50 -20.264687 1 Lu dyy 52 -20.264687 1 Lu dzz
41 -14.461269 1 Lu dxx 44 -14.523450 1 Lu dyy
46 -14.523450 1 Lu dzz 9 6.804854 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.873082D+00
MO Center= 1.7D+00, 3.7D-11, 4.1D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.950731 2 F dyz 147 -0.916655 2 F dyz
109 0.232744 1 Lu gxxyz 99 0.202198 1 Lu fxyz
79 -0.161475 1 Lu fxyz 69 0.122617 1 Lu fxyz
116 -0.102971 1 Lu gyyyz 118 -0.102971 1 Lu gyzzz
57 0.079070 1 Lu dyz 51 0.039927 1 Lu dyz
Vector 117 Occ=0.000000D+00 E= 8.873086D+00
MO Center= 1.7D+00, 3.8D-11, 4.2D-11, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.975365 2 F dyy 142 -0.975365 2 F dzz
146 -0.458328 2 F dyy 148 0.458328 2 F dzz
108 0.116366 1 Lu gxxyy 110 -0.116366 1 Lu gxxzz
98 0.101097 1 Lu fxyy 100 -0.101097 1 Lu fxzz
78 -0.080744 1 Lu fxyy 80 0.080744 1 Lu fxzz
Vector 118 Occ=0.000000D+00 E= 9.136509D+00
MO Center= 1.7D+00, 3.1D-11, 2.9D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.415705 2 F dxz 138 1.393639 2 F dxy
145 -0.835216 2 F dxz 144 -0.822198 2 F dxy
107 -0.370072 1 Lu gxxxz 106 -0.364304 1 Lu gxxxy
97 -0.306827 1 Lu fxxz 96 -0.302044 1 Lu fxxy
55 -0.222357 1 Lu dxz 54 -0.218892 1 Lu dxy
Vector 119 Occ=0.000000D+00 E= 9.136509D+00
MO Center= 1.7D+00, -9.5D-12, -1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.415705 2 F dxy 139 -1.393639 2 F dxz
144 -0.835216 2 F dxy 145 0.822198 2 F dxz
106 -0.370072 1 Lu gxxxy 107 0.364304 1 Lu gxxxz
96 -0.306827 1 Lu fxxy 97 0.302044 1 Lu fxxz
54 -0.222357 1 Lu dxy 55 0.218891 1 Lu dxz
Vector 120 Occ=0.000000D+00 E= 9.671258D+00
MO Center= 1.7D+00, -1.2D-11, -1.5D-11, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.644469 2 F s 8 1.947079 1 Lu s
20 -1.766616 1 Lu px 130 -1.559689 2 F px
26 -1.421837 1 Lu px 53 -1.425776 1 Lu dxx
7 1.384994 1 Lu s 137 -1.196871 2 F dxx
6 -1.121817 1 Lu s 85 1.065109 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.069411D+01
MO Center= -6.2D-02, -8.6D-11, -1.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.828666 1 Lu fyyz 83 -2.607535 1 Lu fyzz
92 -1.966227 1 Lu fyyz 93 1.812516 1 Lu fyzz
72 -1.518176 1 Lu fyyz 73 1.399492 1 Lu fyzz
84 -0.943197 1 Lu fzzz 81 0.869463 1 Lu fyyy
94 0.655801 1 Lu fzzz 102 0.621333 1 Lu fyyz
Vector 122 Occ=0.000000D+00 E= 1.069411D+01
MO Center= -6.2D-02, -1.2D-11, 5.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.828666 1 Lu fyzz 82 2.607534 1 Lu fyyz
93 -1.966229 1 Lu fyzz 92 -1.812519 1 Lu fyyz
73 -1.518177 1 Lu fyzz 72 -1.399493 1 Lu fyyz
81 -0.943197 1 Lu fyyy 84 -0.869463 1 Lu fzzz
91 0.655799 1 Lu fyyy 103 0.621335 1 Lu fyzz
Vector 123 Occ=0.000000D+00 E= 1.071009D+01
MO Center= -6.1D-02, -4.3D-10, -4.1D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.286118 1 Lu fxyz 89 -4.387913 1 Lu fxyz
69 -3.368275 1 Lu fxyz 99 1.409441 1 Lu fxyz
147 -0.082728 2 F dyz 141 0.075548 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.071022D+01
MO Center= -6.1D-02, -1.9D-10, -1.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.143071 1 Lu fxyy 80 -3.143071 1 Lu fxzz
88 -2.194027 1 Lu fxyy 90 2.194027 1 Lu fxzz
68 -1.684124 1 Lu fxyy 70 1.684124 1 Lu fxzz
98 0.704775 1 Lu fxyy 100 -0.704775 1 Lu fxzz
146 -0.041367 2 F dyy 148 0.041367 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.079236D+01
MO Center= -6.4D-02, -6.0D-11, -3.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -2.852073 1 Lu fxxz 76 2.773734 1 Lu fxxy
87 2.093045 1 Lu fxxz 86 -2.035554 1 Lu fxxy
67 1.526557 1 Lu fxxz 66 -1.484626 1 Lu fxxy
97 -0.791263 1 Lu fxxz 96 0.769529 1 Lu fxxy
82 0.743935 1 Lu fyyz 84 0.743055 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.079236D+01
MO Center= -6.4D-02, -2.9D-10, -3.0D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.852073 1 Lu fxxy 77 2.773733 1 Lu fxxz
86 -2.093046 1 Lu fxxy 87 -2.035555 1 Lu fxxz
66 -1.526557 1 Lu fxxy 67 -1.484627 1 Lu fxxz
96 0.791262 1 Lu fxxy 97 0.769528 1 Lu fxxz
81 -0.743058 1 Lu fyyy 83 -0.743926 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.098180D+01
MO Center= -6.2D-02, -3.7D-10, -3.6D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.427049 1 Lu fxyy 80 2.427048 1 Lu fxzz
88 -2.044092 1 Lu fxyy 90 -2.044092 1 Lu fxzz
75 -1.751380 1 Lu fxxx 68 -1.302072 1 Lu fxyy
70 -1.302072 1 Lu fxzz 98 1.302413 1 Lu fxyy
100 1.302413 1 Lu fxzz 26 -1.275990 1 Lu px
Vector 128 Occ=0.000000D+00 E= 1.332943D+01
MO Center= -6.2D-02, 6.4D-11, 1.8D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.049073 1 Lu py 22 -22.889453 1 Lu pz
24 16.601233 1 Lu py 25 -16.486266 1 Lu pz
86 -13.630455 1 Lu fxxy 91 -13.641631 1 Lu fyyy
93 -13.641525 1 Lu fyzz 87 13.536061 1 Lu fxxz
92 13.547054 1 Lu fyyz 94 13.547160 1 Lu fzzz
Vector 129 Occ=0.000000D+00 E= 1.332943D+01
MO Center= -6.2D-02, -8.9D-10, -8.9D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.049068 1 Lu pz 21 22.889448 1 Lu py
25 16.601234 1 Lu pz 24 16.486266 1 Lu py
87 -13.630455 1 Lu fxxz 92 -13.641523 1 Lu fyyz
94 -13.641631 1 Lu fzzz 86 -13.536061 1 Lu fxxy
91 -13.547160 1 Lu fyyy 93 -13.547052 1 Lu fyzz
Vector 130 Occ=0.000000D+00 E= 1.338989D+01
MO Center= -5.9D-02, 2.6D-10, 2.7D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.652780 1 Lu px 23 23.831688 1 Lu px
85 -19.542591 1 Lu fxxx 88 -19.483671 1 Lu fxyy
90 -19.483671 1 Lu fxzz 75 -14.011598 1 Lu fxxx
78 -14.044577 1 Lu fxyy 80 -14.044577 1 Lu fxzz
17 -10.997373 1 Lu px 26 6.487490 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.011038D+01
MO Center= -6.3D-02, 5.8D-10, 5.8D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.285356 1 Lu s 7 31.990322 1 Lu s
41 -15.190222 1 Lu dxx 44 -15.207666 1 Lu dyy
46 -15.207666 1 Lu dzz 47 -15.067959 1 Lu dxx
50 -15.029508 1 Lu dyy 52 -15.029508 1 Lu dzz
6 -12.394230 1 Lu s 5 -11.170672 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.290484D+01
MO Center= 1.7D+00, 5.9D-11, 6.0D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.406981 2 F s 129 6.250038 2 F s
133 -4.156175 2 F s 137 -3.384716 2 F dxx
140 -3.386271 2 F dyy 142 -3.386271 2 F dzz
143 -2.861311 2 F dxx 146 -2.858913 2 F dyy
148 -2.858913 2 F dzz 121 -2.136550 2 F s
Vector 133 Occ=0.000000D+00 E= 2.509105D+01
MO Center= -6.2D-02, -1.2D-11, -1.4D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.999248 1 Lu py 22 -23.636362 1 Lu pz
24 11.508247 1 Lu py 25 -11.334234 1 Lu pz
76 -11.172440 1 Lu fxxy 81 -11.170336 1 Lu fyyy
83 -11.170338 1 Lu fyzz 77 11.003505 1 Lu fxxz
82 11.001435 1 Lu fyyz 84 11.001433 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.509106D+01
MO Center= -6.2D-02, -4.7D-10, -4.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.999252 1 Lu pz 21 23.636367 1 Lu py
25 11.508251 1 Lu pz 24 11.334238 1 Lu py
77 -11.172442 1 Lu fxxz 82 -11.170340 1 Lu fyyz
84 -11.170338 1 Lu fzzz 76 -11.003507 1 Lu fxxy
81 -11.001435 1 Lu fyyy 83 -11.001437 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.514317D+01
MO Center= -6.1D-02, 1.6D-10, 1.6D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.983757 1 Lu px 23 16.504612 1 Lu px
75 -15.809227 1 Lu fxxx 78 -15.824581 1 Lu fxyy
80 -15.824581 1 Lu fxzz 85 -15.125045 1 Lu fxxx
88 -15.088582 1 Lu fxyy 90 -15.088582 1 Lu fxzz
26 4.239840 1 Lu px 98 -4.195943 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.440760D+01
MO Center= -6.2D-02, -6.8D-13, 1.9D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.881614 1 Lu py 22 -22.351523 1 Lu pz
76 -13.458328 1 Lu fxxy 81 -13.457731 1 Lu fyyy
83 -13.457730 1 Lu fyzz 77 13.146544 1 Lu fxxz
82 13.145960 1 Lu fyyz 84 13.145960 1 Lu fzzz
18 12.708533 1 Lu py 19 -12.414119 1 Lu pz
Vector 137 Occ=0.000000D+00 E= 6.440760D+01
MO Center= -6.2D-02, -1.3D-09, -1.4D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.881615 1 Lu pz 21 22.351525 1 Lu py
77 -13.458329 1 Lu fxxz 82 -13.457731 1 Lu fyyz
84 -13.457731 1 Lu fzzz 76 -13.146545 1 Lu fxxy
81 -13.145961 1 Lu fyyy 83 -13.145960 1 Lu fyzz
19 12.708533 1 Lu pz 18 12.414118 1 Lu py
Vector 138 Occ=0.000000D+00 E= 6.449053D+01
MO Center= -6.2D-02, -1.2D-10, -1.2D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.258046 1 Lu px 75 -18.942296 1 Lu fxxx
78 -18.950237 1 Lu fxyy 80 -18.950237 1 Lu fxzz
17 17.700910 1 Lu px 65 -17.105830 1 Lu fxxx
68 -17.104102 1 Lu fxyy 70 -17.104102 1 Lu fxzz
23 13.947104 1 Lu px 85 -13.170978 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.096348D+01
MO Center= -6.2D-02, 2.0D-10, 2.0D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300213 1 Lu s 35 -8.058745 1 Lu dxx
38 -8.058646 1 Lu dyy 40 -8.058646 1 Lu dzz
8 3.423687 1 Lu s 5 2.681271 1 Lu s
2 -2.311414 1 Lu s 7 2.261696 1 Lu s
3 2.079236 1 Lu s 41 -1.832274 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.521687D+01
MO Center= 1.7D+00, 3.0D-12, 3.3D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.301616 2 F s 125 5.186629 2 F s
121 -4.227446 2 F s 133 -3.788145 2 F s
120 2.766257 2 F s 143 -2.218502 2 F dxx
146 -2.201224 2 F dyy 148 -2.201224 2 F dzz
137 -2.111988 2 F dxx 140 -2.116046 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032862D+02
MO Center= -6.2D-02, -1.3D-09, -1.4D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.967303 1 Lu s 3 -11.332607 1 Lu s
7 10.707854 1 Lu s 5 -9.127664 1 Lu s
4 8.412902 1 Lu s 6 -7.570603 1 Lu s
2 6.419322 1 Lu s 41 -4.954564 1 Lu dxx
44 -4.960594 1 Lu dyy 46 -4.960594 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264532D+02
MO Center= -6.2D-02, 3.1D-11, -2.9D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.546715 1 Lu py 22 -9.198470 1 Lu pz
15 5.217203 1 Lu py 16 -5.026890 1 Lu pz
24 4.118971 1 Lu py 76 -4.093681 1 Lu fxxy
81 -4.093483 1 Lu fyyy 83 -4.093483 1 Lu fyzz
25 -3.968719 1 Lu pz 77 3.944351 1 Lu fxxz
Vector 143 Occ=0.000000D+00 E= 1.264532D+02
MO Center= -6.2D-02, 3.0D-09, 3.1D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.546715 1 Lu pz 21 9.198470 1 Lu py
16 5.217203 1 Lu pz 15 5.026890 1 Lu py
25 4.118971 1 Lu pz 77 -4.093681 1 Lu fxxz
82 -4.093483 1 Lu fyyz 84 -4.093483 1 Lu fzzz
24 3.968719 1 Lu py 76 -3.944352 1 Lu fxxy
Vector 144 Occ=0.000000D+00 E= 1.264859D+02
MO Center= -6.2D-02, -1.1D-10, -1.1D-10, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.405272 1 Lu px 14 7.240175 1 Lu px
23 5.851036 1 Lu px 75 -5.758282 1 Lu fxxx
78 -5.762516 1 Lu fxyy 80 -5.762516 1 Lu fxzz
85 -5.462953 1 Lu fxxx 88 -5.451336 1 Lu fxyy
90 -5.451336 1 Lu fxzz 11 4.676962 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540815D+02
MO Center= -6.2D-02, 1.6D-10, 1.6D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.325774 1 Lu s 3 18.951667 1 Lu s
35 -18.182907 1 Lu dxx 38 -18.182826 1 Lu dyy
40 -18.182826 1 Lu dzz 2 -14.814168 1 Lu s
4 -8.171121 1 Lu s 5 7.902589 1 Lu s
8 6.254895 1 Lu s 7 3.533523 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.385198D+02
MO Center= -6.4D-02, -1.9D-10, -1.9D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.316042 1 Lu s 35 -86.303275 1 Lu dxx
38 -86.300453 1 Lu dyy 40 -86.300453 1 Lu dzz
8 60.650267 1 Lu s 7 41.383430 1 Lu s
2 -34.746261 1 Lu s 3 32.218752 1 Lu s
41 -27.920582 1 Lu dxx 44 -27.935936 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.723937D+02
MO Center= -6.3D-02, -3.7D-11, -3.8D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.167492 1 Lu s 35 -66.527420 1 Lu dxx
38 -66.524803 1 Lu dyy 40 -66.524803 1 Lu dzz
8 52.213872 1 Lu s 7 36.485313 1 Lu s
41 -23.643224 1 Lu dxx 44 -23.657486 1 Lu dyy
46 -23.657486 1 Lu dzz 47 -16.092104 1 Lu dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.116855 0.000000 -0.000000 0.079227 -0.000000 -0.000000
2 F 3.209885 0.000000 -0.000000 -0.079227 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.57 |
----------------------------------------
| WALL | 0.02 | 3.00 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1336.18137612 -6.9D-02 0.07923 0.07923 0.19176 0.33213 304.4
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 1.76044 -0.07923
Restricting large step in mode 1 eval= 2.3D-01 step= 3.5D-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=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.62D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1796416575 6.60D-01 3.27D-01 283.4
2 -1336.1858354258 1.47D-01 2.32D-02 285.6
3 -1336.1869570857 9.47D-03 2.34D-03 292.7
4 -1336.1869805542 2.66D-03 7.89D-04 304.8
5 -1336.1869820256 7.62D-04 2.78D-04 312.9
6 -1336.1869822809 3.79D-04 1.31D-04 319.7
Total DFT energy = -1336.186982280866
One electron energy = -2589.202971313252
Coulomb energy = 1222.559158446868
Exchange-Corr. energy = -76.250577108718
Nuclear repulsion energy = 106.707407694236
Numeric. integr. density = 51.000001857580
Total iterative time = 38.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.540656D+01
MO Center= 1.8D+00, -1.0D-13, -1.7D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550092 2 F s 121 0.467593 2 F s
Vector 2 Occ=1.000000D+00 E=-1.954817D+01
MO Center= -1.4D-01, -1.5D-09, -1.5D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020297 1 Lu s 5 -1.001789 1 Lu s
3 -0.598897 1 Lu s 6 -0.447465 1 Lu s
2 0.207781 1 Lu s 8 0.053354 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.295903D+01
MO Center= -1.4D-01, -7.8D-11, -6.6D-11, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -0.329514 1 Lu pz 15 0.327848 1 Lu py
19 0.267017 1 Lu pz 18 -0.265667 1 Lu py
13 -0.203172 1 Lu pz 12 0.202146 1 Lu py
Vector 4 Occ=1.000000D+00 E=-1.295903D+01
MO Center= -1.4D-01, 1.1D-09, 1.1D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.329514 1 Lu py 16 0.327848 1 Lu pz
18 -0.267017 1 Lu py 19 -0.265667 1 Lu pz
12 0.203172 1 Lu py 13 0.202146 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.295508D+01
MO Center= -1.4D-01, -2.5D-10, -2.5D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465245 1 Lu px 17 -0.376554 1 Lu px
11 0.286785 1 Lu px 20 0.032699 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.276894D+00
MO Center= -1.4D-01, 9.1D-11, 9.2D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445863 1 Lu dyz 45 0.399889 1 Lu dyz
51 0.090803 1 Lu dyz 109 -0.026794 1 Lu gxxyz
116 -0.025961 1 Lu gyyyz 118 -0.025961 1 Lu gyzzz
Vector 7 Occ=1.000000D+00 E=-6.276893D+00
MO Center= -1.4D-01, -8.4D-11, -8.5D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722931 1 Lu dyy 40 -0.722931 1 Lu dzz
44 0.199944 1 Lu dyy 46 -0.199944 1 Lu dzz
50 0.045402 1 Lu dyy 52 -0.045402 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.274118D+00
MO Center= -1.4D-01, -3.2D-10, -3.1D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835381 1 Lu dxx 38 -0.417650 1 Lu dyy
40 -0.417650 1 Lu dzz 41 0.231237 1 Lu dxx
44 -0.114016 1 Lu dyy 46 -0.114016 1 Lu dzz
47 0.053718 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.273995D+00
MO Center= -1.4D-01, -4.1D-11, -4.0D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.021003 1 Lu dxy 37 -1.024265 1 Lu dxz
42 0.282080 1 Lu dxy 43 -0.282981 1 Lu dxz
48 0.063911 1 Lu dxy 49 -0.064115 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.273995D+00
MO Center= -1.4D-01, -9.0D-12, -1.1D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.024265 1 Lu dxy 37 1.021003 1 Lu dxz
42 0.282981 1 Lu dxy 43 0.282080 1 Lu dxz
48 0.064115 1 Lu dxy 49 0.063911 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.858222D+00
MO Center= -1.4D-01, 7.4D-10, 7.4D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.779214 1 Lu s 8 -0.747798 1 Lu s
7 -0.596757 1 Lu s 4 -0.532434 1 Lu s
6 0.314709 1 Lu s 3 0.277838 1 Lu s
2 -0.086886 1 Lu s 108 0.047089 1 Lu gxxyy
110 0.047089 1 Lu gxxzz 117 0.047308 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.659810D+00
MO Center= 1.0D-01, 4.9D-11, 1.5D-11, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.457549 1 Lu px 20 0.420946 1 Lu px
14 0.326959 1 Lu px 125 0.188198 2 F s
11 0.161117 1 Lu px 129 0.132225 2 F s
17 -0.101908 1 Lu px 95 0.070439 1 Lu fxxx
88 0.064894 1 Lu fxyy 90 0.064894 1 Lu fxzz
Vector 13 Occ=1.000000D+00 E=-1.639840D+00
MO Center= -1.4D-01, -1.4D-09, -1.5D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371878 1 Lu pz 24 0.363714 1 Lu py
22 0.316321 1 Lu pz 21 0.309377 1 Lu py
16 0.254915 1 Lu pz 15 0.249319 1 Lu py
13 0.125490 1 Lu pz 12 0.122735 1 Lu py
19 -0.079091 1 Lu pz 28 0.079268 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.639840D+00
MO Center= -1.4D-01, -2.0D-10, -2.5D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.371878 1 Lu py 25 -0.363714 1 Lu pz
21 0.316321 1 Lu py 22 -0.309377 1 Lu pz
15 0.254915 1 Lu py 16 -0.249319 1 Lu pz
12 0.125490 1 Lu py 13 -0.122735 1 Lu pz
18 -0.079091 1 Lu py 27 0.079268 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.440003D+00
MO Center= 1.5D+00, 1.9D-11, 3.0D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.546452 2 F s 129 0.438785 2 F s
23 -0.195752 1 Lu px 121 -0.184077 2 F s
20 -0.172210 1 Lu px 14 -0.145078 1 Lu px
120 -0.120061 2 F s 11 -0.071048 1 Lu px
133 -0.051971 2 F s 88 -0.051502 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.607356D-01
MO Center= -1.4D-01, 7.6D-10, 7.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.179134 1 Lu fyyz 73 1.100200 1 Lu fyzz
82 0.541978 1 Lu fyyz 83 0.505696 1 Lu fyzz
74 -0.393138 1 Lu fzzz 92 0.389022 1 Lu fyyz
71 -0.366820 1 Lu fyyy 93 0.362980 1 Lu fyzz
84 -0.180677 1 Lu fzzz 81 -0.168582 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.607355D-01
MO Center= -1.4D-01, 3.3D-10, 3.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.179133 1 Lu fyzz 72 1.100199 1 Lu fyyz
83 -0.541977 1 Lu fyzz 82 0.505696 1 Lu fyyz
71 0.393138 1 Lu fyyy 93 -0.389022 1 Lu fyzz
74 -0.366820 1 Lu fzzz 92 0.362980 1 Lu fyyz
81 0.180677 1 Lu fyyy 84 -0.168582 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.575831D-01
MO Center= -1.4D-01, 8.8D-10, 8.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634887 1 Lu fxyz 79 1.211689 1 Lu fxyz
89 0.865330 1 Lu fxyz 99 0.324095 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.575802D-01
MO Center= -1.4D-01, -5.1D-10, -5.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317445 1 Lu fxyy 70 -1.317445 1 Lu fxzz
78 0.605843 1 Lu fxyy 80 -0.605843 1 Lu fxzz
88 0.432675 1 Lu fxyy 90 -0.432675 1 Lu fxzz
98 0.162025 1 Lu fxyy 100 -0.162025 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.563315D-01
MO Center= -1.4D-01, 1.1D-10, 1.4D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.185775 1 Lu fxxz 66 1.166263 1 Lu fxxy
77 -0.544200 1 Lu fxxz 76 0.535245 1 Lu fxxy
87 -0.389314 1 Lu fxxz 86 0.382908 1 Lu fxxy
72 0.296971 1 Lu fyyz 74 0.296607 1 Lu fzzz
71 -0.291726 1 Lu fyyy 73 -0.292085 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.563315D-01
MO Center= -1.4D-01, -3.0D-10, -3.2D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.185775 1 Lu fxxy 67 1.166263 1 Lu fxxz
76 0.544200 1 Lu fxxy 77 0.535245 1 Lu fxxz
86 0.389314 1 Lu fxxy 87 0.382908 1 Lu fxxz
71 -0.296607 1 Lu fyyy 73 -0.296970 1 Lu fyzz
72 -0.292083 1 Lu fyyz 74 -0.291727 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.559206D-01
MO Center= -1.2D-01, -5.1D-10, -5.2D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.014214 1 Lu fxyy 70 1.014214 1 Lu fxzz
65 -0.677126 1 Lu fxxx 78 0.461850 1 Lu fxyy
80 0.461850 1 Lu fxzz 88 0.324868 1 Lu fxyy
90 0.324868 1 Lu fxzz 75 -0.315739 1 Lu fxxx
85 -0.230146 1 Lu fxxx 98 0.114309 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.069521D-01
MO Center= 1.6D+00, 1.0D-10, 1.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432160 2 F px 130 0.365252 2 F px
122 0.295741 2 F px 53 -0.144356 1 Lu dxx
68 -0.107504 1 Lu fxyy 70 -0.107504 1 Lu fxzz
9 -0.093222 1 Lu s 23 0.089516 1 Lu px
5 -0.084964 1 Lu s 125 0.080509 2 F s
Vector 24 Occ=1.000000D+00 E=-6.890976D-01
MO Center= 1.7D+00, -9.6D-12, -2.1D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.311239 2 F py 128 -0.302831 2 F pz
131 0.288327 2 F py 132 -0.280538 2 F pz
123 0.215135 2 F py 124 -0.209324 2 F pz
54 0.125732 1 Lu dxy 55 -0.122335 1 Lu dxz
66 -0.081478 1 Lu fxxy 67 0.079277 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-6.890976D-01
MO Center= 1.7D+00, -1.2D-10, -1.2D-10, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.311239 2 F pz 127 0.302831 2 F py
132 0.288327 2 F pz 131 0.280538 2 F py
124 0.215135 2 F pz 123 0.209324 2 F py
55 0.125732 1 Lu dxz 54 0.122335 1 Lu dxy
67 -0.081478 1 Lu fxxz 66 -0.079277 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.587944D-01
MO Center= -4.7D-01, 1.5D-08, 1.8D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.880465 1 Lu s 8 -0.564186 1 Lu s
7 -0.395180 1 Lu s 5 0.234346 1 Lu s
6 0.196408 1 Lu s 29 -0.186640 1 Lu px
56 0.158422 1 Lu dyy 58 0.158422 1 Lu dzz
4 -0.150647 1 Lu s 10 0.133790 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.437015D-01
MO Center= -1.4D-01, -3.9D-09, -3.7D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.478987 1 Lu dyy 58 -0.478987 1 Lu dzz
62 0.292438 1 Lu dyy 64 -0.292438 1 Lu dzz
50 0.259006 1 Lu dyy 52 -0.259006 1 Lu dzz
38 -0.200681 1 Lu dyy 40 0.200681 1 Lu dzz
44 0.071688 1 Lu dyy 46 -0.071688 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.436934D-01
MO Center= -1.4D-01, -2.0D-08, -1.9D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.957936 1 Lu dyz 63 0.584746 1 Lu dyz
51 0.517960 1 Lu dyz 39 -0.401400 1 Lu dyz
45 0.143429 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.343924D-01
MO Center= -7.7D-01, 4.9D-09, 3.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.516129 1 Lu dxy 55 -0.501059 1 Lu dxz
60 0.395378 1 Lu dxy 61 -0.383834 1 Lu dxz
27 -0.289970 1 Lu py 28 0.281504 1 Lu pz
30 -0.273473 1 Lu py 48 0.270042 1 Lu dxy
31 0.265489 1 Lu pz 49 -0.262157 1 Lu dxz
Vector 30 Occ=0.000000D+00 E=-2.343924D-01
MO Center= -7.7D-01, -4.8D-09, -6.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.516129 1 Lu dxz 54 0.501059 1 Lu dxy
61 0.395378 1 Lu dxz 60 0.383834 1 Lu dxy
28 -0.289970 1 Lu pz 27 -0.281503 1 Lu py
31 -0.273473 1 Lu pz 49 0.270042 1 Lu dxz
30 -0.265488 1 Lu py 48 0.262157 1 Lu dxy
Vector 31 Occ=0.000000D+00 E=-2.237548D-01
MO Center= -1.0D+00, 8.3D-09, 8.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.443303 1 Lu px 53 -0.345671 1 Lu dxx
59 -0.322277 1 Lu dxx 29 0.297972 1 Lu px
56 0.233266 1 Lu dyy 58 0.233266 1 Lu dzz
32 0.216903 1 Lu px 98 -0.205316 1 Lu fxyy
100 -0.205316 1 Lu fxzz 62 0.203201 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.737617D-01
MO Center= 3.2D-01, -6.0D-09, -6.4D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.481451 1 Lu dxz 54 0.465157 1 Lu dxy
28 0.334325 1 Lu pz 27 0.323010 1 Lu py
34 0.310804 1 Lu pz 61 0.307511 1 Lu dxz
33 0.300285 1 Lu py 60 0.297104 1 Lu dxy
31 0.294422 1 Lu pz 30 0.284458 1 Lu py
Vector 33 Occ=0.000000D+00 E=-1.737617D-01
MO Center= 3.2D-01, -3.6D-10, -1.5D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.481451 1 Lu dxy 55 -0.465157 1 Lu dxz
27 0.334325 1 Lu py 28 -0.323010 1 Lu pz
33 0.310804 1 Lu py 60 0.307512 1 Lu dxy
34 -0.300285 1 Lu pz 61 -0.297104 1 Lu dxz
30 0.294422 1 Lu py 31 -0.284458 1 Lu pz
Vector 34 Occ=0.000000D+00 E=-1.050336D-01
MO Center= -4.0D-01, -1.5D-08, -1.7D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.247004 1 Lu s 59 -1.375002 1 Lu dxx
62 -1.330846 1 Lu dyy 64 -1.330846 1 Lu dzz
56 -0.616487 1 Lu dyy 58 -0.616487 1 Lu dzz
53 -0.543610 1 Lu dxx 29 0.285558 1 Lu px
50 -0.186328 1 Lu dyy 52 -0.186328 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.645507D-02
MO Center= 5.3D-02, -2.9D-09, -3.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.356898 1 Lu px 26 0.893140 1 Lu px
59 0.621111 1 Lu dxx 29 -0.561300 1 Lu px
53 0.465433 1 Lu dxx 95 -0.444134 1 Lu fxxx
133 -0.425196 2 F s 98 -0.381384 1 Lu fxyy
100 -0.381384 1 Lu fxzz 10 -0.330005 1 Lu s
Vector 36 Occ=0.000000D+00 E=-5.538338D-02
MO Center= -8.9D-02, 1.9D-08, 1.9D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.333181 1 Lu pz 30 1.295425 1 Lu py
34 -1.123577 1 Lu pz 33 -1.091757 1 Lu py
28 -1.030071 1 Lu pz 27 -1.000899 1 Lu py
102 0.476268 1 Lu fyyz 104 0.476257 1 Lu fzzz
101 0.462769 1 Lu fyyy 103 0.462780 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.538336D-02
MO Center= -8.9D-02, -2.9D-09, -2.2D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.333181 1 Lu py 31 -1.295425 1 Lu pz
33 -1.123577 1 Lu py 34 1.091757 1 Lu pz
27 -1.030071 1 Lu py 28 1.000899 1 Lu pz
101 0.476257 1 Lu fyyy 103 0.476269 1 Lu fyzz
102 -0.462780 1 Lu fyyz 104 -0.462769 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 6.811212D-03
MO Center= -1.3D-01, 3.7D-09, 4.2D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.194961 1 Lu px 133 -3.795983 2 F s
9 3.457429 1 Lu s 59 2.043430 1 Lu dxx
134 1.464865 2 F px 26 -1.243161 1 Lu px
10 -1.022009 1 Lu s 32 -1.017016 1 Lu px
98 0.582582 1 Lu fxyy 100 0.582582 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.667066D-02
MO Center= -1.4D-01, 5.8D-09, 6.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.868867 1 Lu dyz 57 -1.001209 1 Lu dyz
51 -0.471040 1 Lu dyz 39 0.324485 1 Lu dyz
45 -0.120364 1 Lu dyz 109 0.040813 1 Lu gxxyz
116 0.031050 1 Lu gyyyz 118 0.031050 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.671158D-02
MO Center= -1.4D-01, 3.0D-09, 3.5D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.934340 1 Lu dyy 64 -0.934340 1 Lu dzz
56 -0.500454 1 Lu dyy 58 0.500454 1 Lu dzz
50 -0.235550 1 Lu dyy 52 0.235550 1 Lu dzz
38 0.162288 1 Lu dyy 40 -0.162288 1 Lu dzz
44 -0.060222 1 Lu dyy 46 0.060222 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 5.958627D-02
MO Center= -2.6D-01, -7.4D-09, -7.7D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.490517 1 Lu dxz 60 1.449588 1 Lu dxy
55 -0.709796 1 Lu dxz 54 -0.690305 1 Lu dxy
49 -0.306291 1 Lu dxz 48 -0.297880 1 Lu dxy
37 0.210717 1 Lu dxz 36 0.204930 1 Lu dxy
31 0.135438 1 Lu pz 30 0.131719 1 Lu py
Vector 42 Occ=0.000000D+00 E= 5.958628D-02
MO Center= -2.6D-01, -2.7D-09, -2.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.490517 1 Lu dxy 61 -1.449588 1 Lu dxz
54 -0.709796 1 Lu dxy 55 0.690305 1 Lu dxz
48 -0.306291 1 Lu dxy 49 0.297880 1 Lu dxz
36 0.210717 1 Lu dxy 37 -0.204930 1 Lu dxz
30 0.135438 1 Lu py 31 -0.131719 1 Lu pz
Vector 43 Occ=0.000000D+00 E= 6.044796D-02
MO Center= 3.7D-01, -1.5D-09, -2.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.010615 1 Lu s 133 -2.239090 2 F s
10 1.522391 1 Lu s 62 -1.481494 1 Lu dyy
64 -1.481494 1 Lu dzz 53 -1.123762 1 Lu dxx
134 0.940603 2 F px 26 0.704389 1 Lu px
129 0.666110 2 F s 47 -0.527858 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.244305D-01
MO Center= -8.6D-01, -1.6D-10, -4.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.632498 1 Lu s 10 4.335659 1 Lu s
59 -3.837906 1 Lu dxx 62 -2.906310 1 Lu dyy
64 -2.906310 1 Lu dzz 56 -1.588115 1 Lu dyy
58 -1.588115 1 Lu dzz 133 1.345430 2 F s
53 -1.172518 1 Lu dxx 50 -0.793756 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.571644D-01
MO Center= 2.3D+00, -2.2D-09, -2.7D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.816004 1 Lu s 134 -1.690471 2 F px
133 -1.081258 2 F s 62 -0.915842 1 Lu dyy
64 -0.915842 1 Lu dzz 26 -0.861544 1 Lu px
32 0.685830 1 Lu px 130 0.512899 2 F px
129 0.435068 2 F s 98 0.381038 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.751562D-01
MO Center= 1.7D+00, 2.9D-09, 2.9D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.555293 2 F pz 135 1.511230 2 F py
61 -1.328702 1 Lu dxz 60 -1.291058 1 Lu dxy
31 -0.573727 1 Lu pz 30 -0.557473 1 Lu py
132 -0.400706 2 F pz 131 -0.389354 2 F py
34 -0.196160 1 Lu pz 33 -0.190603 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.751562D-01
MO Center= 1.7D+00, -2.2D-10, 2.2D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.555293 2 F py 136 -1.511230 2 F pz
60 -1.328702 1 Lu dxy 61 1.291058 1 Lu dxz
30 -0.573727 1 Lu py 31 0.557473 1 Lu pz
131 -0.400706 2 F py 132 0.389354 2 F pz
33 -0.196160 1 Lu py 34 0.190603 1 Lu pz
Vector 48 Occ=0.000000D+00 E= 3.339211D-01
MO Center= 1.1D+00, -2.2D-10, -3.2D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 12.368085 2 F s 9 -8.910510 1 Lu s
29 -6.989669 1 Lu px 134 -4.511745 2 F px
129 -3.318095 2 F s 59 -2.746169 1 Lu dxx
10 0.667024 1 Lu s 62 0.619689 1 Lu dyy
64 0.619689 1 Lu dzz 56 0.529004 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.780149D-01
MO Center= -1.3D-01, 4.8D-10, 9.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.040223 1 Lu py 28 -5.858804 1 Lu pz
101 -2.332604 1 Lu fyyy 103 -2.332427 1 Lu fyzz
96 -2.295513 1 Lu fxxy 30 -2.269455 1 Lu py
102 2.262372 1 Lu fyyz 104 2.262544 1 Lu fzzz
97 2.226566 1 Lu fxxz 31 2.201292 1 Lu pz
Vector 50 Occ=0.000000D+00 E= 3.780149D-01
MO Center= -1.3D-01, 5.8D-09, 6.0D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.040223 1 Lu pz 27 5.858804 1 Lu py
102 -2.332427 1 Lu fyyz 104 -2.332604 1 Lu fzzz
97 -2.295512 1 Lu fxxz 31 -2.269455 1 Lu pz
101 -2.262544 1 Lu fyyy 103 -2.262372 1 Lu fyzz
96 -2.226566 1 Lu fxxy 30 -2.201292 1 Lu py
Vector 51 Occ=0.000000D+00 E= 4.273922D-01
MO Center= 6.5D-02, -1.1D-09, -1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.509979 1 Lu px 29 -4.146729 1 Lu px
95 -3.736548 1 Lu fxxx 98 -3.566475 1 Lu fxyy
100 -3.566475 1 Lu fxzz 133 2.085205 2 F s
9 2.031965 1 Lu s 59 -1.703858 1 Lu dxx
88 -1.490970 1 Lu fxyy 90 -1.490970 1 Lu fxzz
Vector 52 Occ=0.000000D+00 E= 5.636040D-01
MO Center= -2.0D-01, 6.3D-10, 5.0D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.975844 1 Lu s 53 -4.605991 1 Lu dxx
56 -4.491367 1 Lu dyy 58 -4.491367 1 Lu dzz
62 -4.135411 1 Lu dyy 64 -4.135411 1 Lu dzz
59 -3.945036 1 Lu dxx 10 3.771409 1 Lu s
47 -1.404118 1 Lu dxx 50 -1.410245 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.637521D-01
MO Center= -1.4D-01, -3.0D-10, -3.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.639055 1 Lu dyy 58 -1.639055 1 Lu dzz
115 -0.764956 1 Lu gyyyy 119 0.764956 1 Lu gzzzz
108 -0.747694 1 Lu gxxyy 110 0.747694 1 Lu gxxzz
62 -0.586346 1 Lu dyy 64 0.586346 1 Lu dzz
38 0.288553 1 Lu dyy 40 -0.288553 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.637764D-01
MO Center= -1.4D-01, -9.3D-10, -9.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.277781 1 Lu dyz 116 -1.529429 1 Lu gyyyz
118 -1.529429 1 Lu gyzzz 109 -1.495024 1 Lu gxxyz
63 -1.172427 1 Lu dyz 39 0.577146 1 Lu dyz
45 -0.564136 1 Lu dyz 51 -0.521793 1 Lu dyz
99 -0.037554 1 Lu fxyz 147 0.025565 2 F dyz
Vector 55 Occ=0.000000D+00 E= 7.734802D-01
MO Center= -3.2D-01, -1.1D-09, -1.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.179775 1 Lu dxx 9 1.851613 1 Lu s
26 1.831084 1 Lu px 56 -1.140375 1 Lu dyy
58 -1.140375 1 Lu dzz 129 -1.012894 2 F s
59 -0.945126 1 Lu dxx 105 -0.852644 1 Lu gxxxx
95 -0.841723 1 Lu fxxx 117 0.712352 1 Lu gyyzz
Vector 56 Occ=0.000000D+00 E= 7.811375D-01
MO Center= -2.4D-01, -9.0D-09, -9.7D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.349477 1 Lu dxz 54 2.288037 1 Lu dxy
107 -1.090852 1 Lu gxxxz 112 -1.086035 1 Lu gxyyz
114 -1.086092 1 Lu gxzzz 106 -1.062325 1 Lu gxxxy
111 -1.057690 1 Lu gxyyy 113 -1.057634 1 Lu gxyzz
61 -0.974590 1 Lu dxz 60 -0.949104 1 Lu dxy
Vector 57 Occ=0.000000D+00 E= 7.811375D-01
MO Center= -2.4D-01, -4.7D-09, -5.4D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.349477 1 Lu dxy 55 -2.288037 1 Lu dxz
106 -1.090852 1 Lu gxxxy 111 -1.086092 1 Lu gxyyy
113 -1.086035 1 Lu gxyzz 107 1.062325 1 Lu gxxxz
112 1.057635 1 Lu gxyyz 114 1.057690 1 Lu gxzzz
60 -0.974590 1 Lu dxy 61 0.949104 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 8.051994D-01
MO Center= -1.2D-01, 5.7D-09, 6.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.079171 1 Lu fxyz 69 -0.838362 1 Lu fxyz
89 -0.622249 1 Lu fxyz 147 0.120041 2 F dyz
79 -0.089413 1 Lu fxyz 109 -0.034175 1 Lu gxxyz
Vector 59 Occ=0.000000D+00 E= 8.052784D-01
MO Center= -1.2D-01, 4.7D-09, 5.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.039573 1 Lu fxyy 100 -2.039573 1 Lu fxzz
68 -0.419170 1 Lu fxyy 70 0.419170 1 Lu fxzz
88 -0.311120 1 Lu fxyy 90 0.311120 1 Lu fxzz
146 0.060036 2 F dyy 148 -0.060036 2 F dzz
78 -0.044696 1 Lu fxyy 80 0.044696 1 Lu fxzz
Vector 60 Occ=0.000000D+00 E= 8.117741D-01
MO Center= -1.4D-01, 9.2D-10, 1.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.818693 1 Lu fyzz 102 1.732619 1 Lu fyyz
101 0.604115 1 Lu fyyy 104 -0.575524 1 Lu fzzz
73 0.375478 1 Lu fyzz 72 -0.357708 1 Lu fyyz
93 0.269070 1 Lu fyzz 92 -0.256336 1 Lu fyyz
71 -0.125175 1 Lu fyyy 74 0.119251 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 8.117741D-01
MO Center= -1.4D-01, 9.6D-10, 1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.818693 1 Lu fyyz 103 1.732620 1 Lu fyzz
104 -0.604114 1 Lu fzzz 101 -0.575523 1 Lu fyyy
72 -0.375478 1 Lu fyyz 73 -0.357708 1 Lu fyzz
92 -0.269070 1 Lu fyyz 93 -0.256335 1 Lu fyzz
74 0.125175 1 Lu fzzz 71 0.119251 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 8.410091D-01
MO Center= 1.3D-01, 1.1D-09, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.942031 1 Lu fxxz 96 1.886115 1 Lu fxxy
28 -0.486202 1 Lu pz 27 -0.472203 1 Lu py
67 -0.363450 1 Lu fxxz 66 -0.352985 1 Lu fxxy
136 -0.322047 2 F pz 135 -0.312775 2 F py
31 0.265657 1 Lu pz 61 0.264502 1 Lu dxz
Vector 63 Occ=0.000000D+00 E= 8.410091D-01
MO Center= 1.3D-01, -8.0D-10, -7.3D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.942031 1 Lu fxxy 97 -1.886115 1 Lu fxxz
27 -0.486202 1 Lu py 28 0.472203 1 Lu pz
66 -0.363450 1 Lu fxxy 67 0.352985 1 Lu fxxz
135 -0.322047 2 F py 136 0.312775 2 F pz
30 0.265657 1 Lu py 60 0.264502 1 Lu dxy
Vector 64 Occ=0.000000D+00 E= 1.164835D+00
MO Center= 1.0D+00, 2.2D-10, 2.0D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.762920 2 F s 9 -4.840529 1 Lu s
129 -3.209794 2 F s 29 -3.174622 1 Lu px
95 -2.469543 1 Lu fxxx 26 1.975441 1 Lu px
23 1.808126 1 Lu px 134 -1.244772 2 F px
125 1.193483 2 F s 56 1.158677 1 Lu dyy
Vector 65 Occ=0.000000D+00 E= 1.254526D+00
MO Center= 1.5D+00, 8.8D-10, 8.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.036612 1 Lu s 129 -2.042892 2 F s
130 -1.158447 2 F px 98 -0.952587 1 Lu fxyy
100 -0.952587 1 Lu fxzz 56 -0.913072 1 Lu dyy
58 -0.913072 1 Lu dzz 134 0.842220 2 F px
126 0.706283 2 F px 133 0.708295 2 F s
Vector 66 Occ=0.000000D+00 E= 1.278102D+00
MO Center= 1.7D+00, -3.7D-10, -3.9D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.294095 2 F pz 131 -1.257009 2 F py
97 1.244765 1 Lu fxxz 96 1.209093 1 Lu fxxy
28 -0.936980 1 Lu pz 27 -0.910129 1 Lu py
136 0.850863 2 F pz 135 0.826479 2 F py
25 -0.605566 1 Lu pz 24 -0.588212 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.278102D+00
MO Center= 1.7D+00, 3.9D-11, -9.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -1.294095 2 F py 132 1.257009 2 F pz
96 1.244765 1 Lu fxxy 97 -1.209093 1 Lu fxxz
27 -0.936980 1 Lu py 28 0.910128 1 Lu pz
135 0.850863 2 F py 136 -0.826479 2 F pz
24 -0.605566 1 Lu py 25 0.588212 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.312250D+00
MO Center= 4.4D-01, -1.0D-09, -8.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.646082 1 Lu px 95 -6.726967 1 Lu fxxx
98 -6.497992 1 Lu fxyy 100 -6.497992 1 Lu fxzz
133 -4.574639 2 F s 23 4.231658 1 Lu px
129 4.051252 2 F s 88 -3.078950 1 Lu fxyy
90 -3.078950 1 Lu fxzz 85 -3.029883 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.365979D+00
MO Center= -1.1D-01, 3.3D-09, 3.3D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.704890 1 Lu pz 27 9.424680 1 Lu py
102 -5.746515 1 Lu fyyz 104 -5.746791 1 Lu fzzz
97 -5.583098 1 Lu fxxz 101 -5.580863 1 Lu fyyy
103 -5.580595 1 Lu fyzz 96 -5.421897 1 Lu fxxy
25 3.211000 1 Lu pz 24 3.118288 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.365979D+00
MO Center= -1.1D-01, -3.1D-10, -2.6D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.704889 1 Lu py 28 -9.424679 1 Lu pz
101 -5.746791 1 Lu fyyy 103 -5.746515 1 Lu fyzz
96 -5.583098 1 Lu fxxy 102 5.580595 1 Lu fyyz
104 5.580863 1 Lu fzzz 97 5.421896 1 Lu fxxz
24 3.211000 1 Lu py 25 -3.118288 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.453549D+00
MO Center= 7.8D-01, -2.9D-10, -3.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.075899 1 Lu px 129 -6.844325 2 F s
98 -6.468417 1 Lu fxyy 100 -6.468417 1 Lu fxzz
133 5.905264 2 F s 29 -4.225139 1 Lu px
95 -4.199196 1 Lu fxxx 130 2.344436 2 F px
134 -2.142789 2 F px 85 -1.924171 1 Lu fxxx
Vector 72 Occ=0.000000D+00 E= 1.647705D+00
MO Center= -1.5D-01, -7.1D-10, -8.1D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.017302 1 Lu s 8 11.012185 1 Lu s
7 7.499853 1 Lu s 6 -7.410340 1 Lu s
47 -6.165643 1 Lu dxx 50 -6.099310 1 Lu dyy
52 -6.099310 1 Lu dzz 53 -5.982132 1 Lu dxx
56 -5.335233 1 Lu dyy 58 -5.335233 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.869406D+00
MO Center= 1.6D+00, 4.6D-11, 5.3D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.831450 2 F dyy 148 -0.831450 2 F dzz
108 0.793041 1 Lu gxxyy 110 -0.793041 1 Lu gxxzz
98 -0.205436 1 Lu fxyy 100 0.205436 1 Lu fxzz
115 -0.132086 1 Lu gyyyy 119 0.132086 1 Lu gzzzz
68 0.069068 1 Lu fxyy 70 -0.069068 1 Lu fxzz
Vector 74 Occ=0.000000D+00 E= 1.869408D+00
MO Center= 1.6D+00, 5.3D-11, 6.0D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.662897 2 F dyz 109 1.586092 1 Lu gxxyz
99 -0.410886 1 Lu fxyz 116 -0.264213 1 Lu gyyyz
118 -0.264213 1 Lu gyzzz 69 0.138136 1 Lu fxyz
89 -0.135235 1 Lu fxyz 57 -0.119730 1 Lu dyz
51 0.075006 1 Lu dyz 79 0.063213 1 Lu fxyz
Vector 75 Occ=0.000000D+00 E= 1.918419D+00
MO Center= 9.2D-01, 1.0D-10, 1.0D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.497836 1 Lu gxxxz 106 1.455377 1 Lu gxxxy
145 -0.999921 2 F dxz 144 -0.971577 2 F dxy
112 -0.565961 1 Lu gxyyz 114 -0.565799 1 Lu gxzzz
111 -0.549760 1 Lu gxyyy 113 -0.549918 1 Lu gxyzz
55 -0.531391 1 Lu dxz 54 -0.516328 1 Lu dxy
Vector 76 Occ=0.000000D+00 E= 1.918419D+00
MO Center= 9.2D-01, -1.1D-11, 2.4D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.497836 1 Lu gxxxy 107 -1.455377 1 Lu gxxxz
144 -0.999921 2 F dxy 145 0.971577 2 F dxz
111 -0.565799 1 Lu gxyyy 113 -0.565961 1 Lu gxyzz
112 0.549918 1 Lu gxyyz 114 0.549760 1 Lu gxzzz
54 -0.531391 1 Lu dxy 55 0.516328 1 Lu dxz
Vector 77 Occ=0.000000D+00 E= 2.213597D+00
MO Center= 3.7D-01, 5.8D-11, 5.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.445589 1 Lu px 26 2.816408 1 Lu px
95 -2.820761 1 Lu fxxx 9 -2.528813 1 Lu s
8 -2.366758 1 Lu s 108 -2.172242 1 Lu gxxyy
110 -2.172242 1 Lu gxxzz 88 -2.043607 1 Lu fxyy
90 -2.043607 1 Lu fxzz 98 -1.948475 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.298187D+00
MO Center= -1.4D-01, 4.2D-10, 4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 79 Occ=0.000000D+00 E= 2.298195D+00
MO Center= -1.4D-01, 4.3D-10, 4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409694 1 Lu gyyzz 115 -0.753192 1 Lu gyyyy
119 -0.753192 1 Lu gzzzz 8 0.219296 1 Lu s
7 -0.216893 1 Lu s 6 0.049626 1 Lu s
47 -0.030610 1 Lu dxx 50 -0.029760 1 Lu dyy
52 -0.029760 1 Lu dzz 108 -0.027898 1 Lu gxxyy
Vector 80 Occ=0.000000D+00 E= 2.305543D+00
MO Center= -1.4D-01, 2.7D-10, 3.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.446990 1 Lu gxyyz 113 -4.426693 1 Lu gxyzz
111 1.475808 1 Lu gxyyy 114 -1.482575 1 Lu gxzzz
Vector 81 Occ=0.000000D+00 E= 2.305543D+00
MO Center= -1.4D-01, 2.7D-10, 3.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.426693 1 Lu gxyyz 113 4.446990 1 Lu gxyzz
111 -1.482575 1 Lu gxyyy 114 -1.475808 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.350048D+00
MO Center= 9.4D-03, 1.4D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.569382 1 Lu gxxyz 116 -1.040585 1 Lu gyyyz
118 -1.040585 1 Lu gyzzz 147 -0.474254 2 F dyz
99 0.102366 1 Lu fxyz 89 0.081240 1 Lu fxyz
51 -0.056663 1 Lu dyz 69 -0.051619 1 Lu fxyz
79 -0.026570 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.350089D+00
MO Center= 9.4D-03, 1.4D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.284544 1 Lu gxxyy 110 -3.284544 1 Lu gxxzz
115 -0.520448 1 Lu gyyyy 119 0.520448 1 Lu gzzzz
146 -0.237122 2 F dyy 148 0.237122 2 F dzz
98 0.051267 1 Lu fxyy 100 -0.051267 1 Lu fxzz
88 0.040581 1 Lu fxyy 90 -0.040581 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.657272D+00
MO Center= 5.1D-01, 2.6D-10, 2.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.860470 1 Lu gxyyz 114 1.860177 1 Lu gxzzz
111 1.808411 1 Lu gxyyy 113 1.808695 1 Lu gxyzz
107 -1.576849 1 Lu gxxxz 106 -1.532967 1 Lu gxxxy
145 -0.792922 2 F dxz 144 -0.770856 2 F dxy
28 -0.640665 1 Lu pz 55 -0.626696 1 Lu dxz
Vector 85 Occ=0.000000D+00 E= 2.657272D+00
MO Center= 5.1D-01, 1.0D-10, 1.3D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.860177 1 Lu gxyyy 113 1.860470 1 Lu gxyzz
112 -1.808695 1 Lu gxyyz 114 -1.808411 1 Lu gxzzz
106 -1.576849 1 Lu gxxxy 107 1.532968 1 Lu gxxxz
144 -0.792922 2 F dxy 145 0.770856 2 F dxz
27 -0.640664 1 Lu py 54 -0.626696 1 Lu dxy
Vector 86 Occ=0.000000D+00 E= 2.725129D+00
MO Center= -1.8D-02, -1.5D-10, -2.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.030978 1 Lu gxxyy 110 3.030978 1 Lu gxxzz
53 -2.477528 1 Lu dxx 117 -2.377507 1 Lu gyyzz
23 2.241715 1 Lu px 47 -1.863604 1 Lu dxx
129 1.706095 2 F s 105 1.442380 1 Lu gxxxx
26 -1.224073 1 Lu px 115 -1.188478 1 Lu gyyyy
Vector 87 Occ=0.000000D+00 E= 2.758805D+00
MO Center= -1.4D-01, 6.9D-10, 7.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.187911 1 Lu gyyyy 119 -2.187911 1 Lu gzzzz
108 2.156660 1 Lu gxxyy 110 -2.156660 1 Lu gxxzz
50 -1.899286 1 Lu dyy 52 1.899286 1 Lu dzz
56 -1.346887 1 Lu dyy 58 1.346887 1 Lu dzz
38 0.354644 1 Lu dyy 40 -0.354644 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.759065D+00
MO Center= -1.4D-01, 8.3D-10, 9.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.375795 1 Lu gyyyz 118 4.375795 1 Lu gyzzz
109 4.312675 1 Lu gxxyz 51 -3.798166 1 Lu dyz
57 -2.693952 1 Lu dyz 39 0.709320 1 Lu dyz
63 0.585606 1 Lu dyz 45 0.183860 1 Lu dyz
147 0.056959 2 F dyz 89 -0.036647 1 Lu fxyz
Vector 89 Occ=0.000000D+00 E= 2.771596D+00
MO Center= -1.3D-01, -6.8D-10, -7.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.183078 1 Lu gxxxz 106 3.114017 1 Lu gxxxy
112 3.086005 1 Lu gxyyz 114 3.085891 1 Lu gxzzz
111 3.018939 1 Lu gxyyy 113 3.019050 1 Lu gxyzz
49 -2.711895 1 Lu dxz 48 -2.653057 1 Lu dxy
55 -1.943784 1 Lu dxz 54 -1.901611 1 Lu dxy
Vector 90 Occ=0.000000D+00 E= 2.771596D+00
MO Center= -1.3D-01, -3.8D-10, -3.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.183078 1 Lu gxxxy 107 -3.114017 1 Lu gxxxz
111 3.085891 1 Lu gxyyy 113 3.086005 1 Lu gxyzz
112 -3.019050 1 Lu gxyyz 114 -3.018939 1 Lu gxzzz
48 -2.711895 1 Lu dxy 49 2.653057 1 Lu dxz
54 -1.943784 1 Lu dxy 55 1.901611 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.288329D+00
MO Center= -1.4D-01, -3.4D-11, 6.5D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.672970 1 Lu py 25 -13.287364 1 Lu pz
27 9.009046 1 Lu py 28 -8.754972 1 Lu pz
101 -7.255192 1 Lu fyyy 103 -7.256101 1 Lu fyzz
86 -7.179188 1 Lu fxxy 96 -7.183682 1 Lu fxxy
91 -7.029239 1 Lu fyyy 93 -7.027173 1 Lu fyzz
Vector 92 Occ=0.000000D+00 E= 3.288329D+00
MO Center= -1.4D-01, 2.2D-09, 2.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.672970 1 Lu pz 24 13.287364 1 Lu py
28 9.009046 1 Lu pz 27 8.754972 1 Lu py
102 -7.256101 1 Lu fyyz 104 -7.255192 1 Lu fzzz
87 -7.179188 1 Lu fxxz 97 -7.183682 1 Lu fxxz
92 -7.027173 1 Lu fyyz 94 -7.029239 1 Lu fzzz
Vector 93 Occ=0.000000D+00 E= 3.320079D+00
MO Center= 2.1D-01, -9.0D-10, -9.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 15.960299 1 Lu px 26 11.444922 1 Lu px
98 -8.797613 1 Lu fxyy 100 -8.797613 1 Lu fxzz
88 -8.670385 1 Lu fxyy 90 -8.670385 1 Lu fxzz
95 -8.352140 1 Lu fxxx 85 -8.159777 1 Lu fxxx
75 -2.781501 1 Lu fxxx 78 -2.673381 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.370832D+00
MO Center= 3.6D-01, 8.5D-11, 1.2D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.800456 1 Lu px 26 6.617946 1 Lu px
95 -6.317184 1 Lu fxxx 85 -5.842163 1 Lu fxxx
98 -5.706808 1 Lu fxyy 100 -5.706808 1 Lu fxzz
88 -4.838695 1 Lu fxyy 90 -4.838695 1 Lu fxzz
9 3.040446 1 Lu s 129 3.047632 2 F s
Vector 95 Occ=0.000000D+00 E= 3.472272D+00
MO Center= -1.4D-01, -1.5D-10, -1.4D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -2.388648 1 Lu fyzz 92 2.177922 1 Lu fyyz
103 1.209413 1 Lu fyzz 102 -1.102719 1 Lu fyyz
91 0.790040 1 Lu fyyy 73 0.726979 1 Lu fyzz
94 -0.720342 1 Lu fzzz 72 -0.662845 1 Lu fyyz
83 0.508039 1 Lu fyzz 82 -0.463219 1 Lu fyyz
Vector 96 Occ=0.000000D+00 E= 3.472272D+00
MO Center= -1.4D-01, -1.8D-10, -1.7D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.388648 1 Lu fyyz 93 2.177921 1 Lu fyzz
102 -1.209414 1 Lu fyyz 103 -1.102719 1 Lu fyzz
94 -0.790040 1 Lu fzzz 72 -0.726979 1 Lu fyyz
91 -0.720343 1 Lu fyyy 73 -0.662845 1 Lu fyzz
82 -0.508039 1 Lu fyyz 83 -0.463220 1 Lu fyzz
Vector 97 Occ=0.000000D+00 E= 3.487922D+00
MO Center= -1.4D-01, 4.2D-11, 5.0D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632088 1 Lu fxyy 90 -2.632088 1 Lu fxzz
98 -1.349597 1 Lu fxyy 100 1.349597 1 Lu fxzz
68 -0.802906 1 Lu fxyy 70 0.802906 1 Lu fxzz
78 -0.558745 1 Lu fxyy 80 0.558745 1 Lu fxzz
146 0.062821 2 F dyy 148 -0.062821 2 F dzz
Vector 98 Occ=0.000000D+00 E= 3.487953D+00
MO Center= -1.4D-01, -3.4D-10, -3.3D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.264170 1 Lu fxyz 99 -2.699189 1 Lu fxyz
69 -1.605814 1 Lu fxyz 79 -1.117473 1 Lu fxyz
147 0.125641 2 F dyz 116 0.047711 1 Lu gyyyz
118 0.047711 1 Lu gyzzz 109 -0.036493 1 Lu gxxyz
57 -0.032792 1 Lu dyz
Vector 99 Occ=0.000000D+00 E= 3.634810D+00
MO Center= -8.4D-02, -1.0D-10, -1.1D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.060530 1 Lu fxxz 86 2.003661 1 Lu fxxy
97 -1.760024 1 Lu fxxz 96 -1.711449 1 Lu fxxy
92 -0.941554 1 Lu fyyz 94 -0.941888 1 Lu fzzz
91 -0.915893 1 Lu fyyy 93 -0.915567 1 Lu fyzz
25 0.709378 1 Lu pz 67 -0.709348 1 Lu fxxz
Vector 100 Occ=0.000000D+00 E= 3.634810D+00
MO Center= -8.4D-02, -1.5D-11, -9.2D-12, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.060530 1 Lu fxxy 87 -2.003661 1 Lu fxxz
96 -1.760024 1 Lu fxxy 97 1.711449 1 Lu fxxz
91 -0.941888 1 Lu fyyy 93 -0.941554 1 Lu fyzz
92 0.915568 1 Lu fyyz 94 0.915893 1 Lu fzzz
24 0.709378 1 Lu py 66 -0.709348 1 Lu fxxy
Vector 101 Occ=0.000000D+00 E= 3.956205D+00
MO Center= 1.0D+00, 3.8D-11, 4.3D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.784983 2 F s 133 -4.298121 2 F s
8 3.583980 1 Lu s 26 -3.576976 1 Lu px
9 2.677746 1 Lu s 98 2.587463 1 Lu fxyy
100 2.587463 1 Lu fxzz 7 2.471683 1 Lu s
146 -2.124511 2 F dyy 148 -2.124511 2 F dzz
Vector 102 Occ=0.000000D+00 E= 3.968783D+00
MO Center= 2.2D-01, -9.7D-11, -1.2D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 25.067660 1 Lu s 7 17.425680 1 Lu s
6 -14.741856 1 Lu s 50 -12.102941 1 Lu dyy
52 -12.102941 1 Lu dzz 47 -11.863632 1 Lu dxx
9 6.920019 1 Lu s 44 -5.943057 1 Lu dyy
46 -5.943057 1 Lu dzz 41 -5.904402 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.116379D+00
MO Center= 5.5D-01, -6.2D-10, -6.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 18.947556 1 Lu s 7 13.468710 1 Lu s
6 -11.244327 1 Lu s 47 -9.468222 1 Lu dxx
50 -8.936162 1 Lu dyy 52 -8.936162 1 Lu dzz
9 5.886538 1 Lu s 41 -4.595714 1 Lu dxx
44 -4.502363 1 Lu dyy 46 -4.502363 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.290348D+00
MO Center= 1.8D+00, 1.1D-11, 1.1D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.091800 2 F pz 127 1.061779 2 F py
124 -0.902187 2 F pz 123 -0.877380 2 F py
25 -0.802613 1 Lu pz 24 -0.780545 1 Lu py
132 -0.686201 2 F pz 131 -0.667333 2 F py
22 -0.551963 1 Lu pz 92 0.544562 1 Lu fyyz
Vector 105 Occ=0.000000D+00 E= 6.290348D+00
MO Center= 1.8D+00, -3.6D-12, -2.6D-12, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.091800 2 F py 128 -1.061779 2 F pz
123 -0.902187 2 F py 124 0.877380 2 F pz
24 -0.802613 1 Lu py 25 0.780544 1 Lu pz
131 -0.686201 2 F py 132 0.667333 2 F pz
21 -0.551963 1 Lu py 91 0.544558 1 Lu fyyy
Vector 106 Occ=0.000000D+00 E= 6.416572D+00
MO Center= 1.4D+00, 1.3D-12, -1.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.359592 1 Lu px 88 -4.866311 1 Lu fxyy
90 -4.866311 1 Lu fxzz 85 -4.539705 1 Lu fxxx
26 3.617747 1 Lu px 20 3.477606 1 Lu px
95 -3.033916 1 Lu fxxx 98 -2.718629 1 Lu fxyy
100 -2.718629 1 Lu fxzz 75 -1.821526 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.773000D+00
MO Center= -1.4D-01, 3.8D-09, 3.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.192082 1 Lu pz 24 18.681835 1 Lu py
87 -12.567827 1 Lu fxxz 92 -12.570760 1 Lu fyyz
94 -12.570697 1 Lu fzzz 86 -12.233695 1 Lu fxxy
91 -12.236488 1 Lu fyyy 93 -12.236550 1 Lu fyzz
22 10.350206 1 Lu pz 21 10.075031 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.773000D+00
MO Center= -1.4D-01, -2.5D-10, -2.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.192082 1 Lu py 25 -18.681835 1 Lu pz
86 -12.567827 1 Lu fxxy 91 -12.570697 1 Lu fyyy
93 -12.570760 1 Lu fyzz 87 12.233695 1 Lu fxxz
92 12.236550 1 Lu fyyz 94 12.236488 1 Lu fzzz
21 10.350205 1 Lu py 22 -10.075031 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.841125D+00
MO Center= -1.1D-01, 3.8D-09, 3.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 26.160418 1 Lu px 85 -17.181965 1 Lu fxxx
88 -17.093804 1 Lu fxyy 90 -17.093804 1 Lu fxzz
20 13.970688 1 Lu px 26 9.300503 1 Lu px
98 -8.683972 1 Lu fxyy 100 -8.683972 1 Lu fxzz
95 -8.525458 1 Lu fxxx 75 -6.638927 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.969419D+00
MO Center= -1.4D-01, 8.2D-10, 9.3D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.803989 1 Lu dyy 52 -3.803989 1 Lu dzz
44 -2.389107 1 Lu dyy 46 2.389107 1 Lu dzz
108 -2.390453 1 Lu gxxyy 110 2.390453 1 Lu gxxzz
115 -2.397641 1 Lu gyyyy 119 2.397641 1 Lu gzzzz
56 0.864782 1 Lu dyy 58 -0.864782 1 Lu dzz
Vector 111 Occ=0.000000D+00 E= 6.969513D+00
MO Center= -1.4D-01, -1.4D-09, -1.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.608149 1 Lu dyz 45 -4.778239 1 Lu dyz
109 -4.781203 1 Lu gxxyz 116 -4.795526 1 Lu gyyyz
118 -4.795526 1 Lu gyzzz 57 1.729788 1 Lu dyz
39 1.541953 1 Lu dyz 63 -0.331702 1 Lu dyz
Vector 112 Occ=0.000000D+00 E= 6.989801D+00
MO Center= -1.3D-01, -4.0D-09, -4.1D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.435527 1 Lu dxz 48 5.320897 1 Lu dxy
112 -3.455560 1 Lu gxyyz 114 -3.455511 1 Lu gxzzz
43 -3.409905 1 Lu dxz 107 -3.421418 1 Lu gxxxz
111 -3.382638 1 Lu gxyyy 113 -3.382685 1 Lu gxyzz
42 -3.337994 1 Lu dxy 106 -3.349264 1 Lu gxxxy
Vector 113 Occ=0.000000D+00 E= 6.989801D+00
MO Center= -1.3D-01, -1.2D-10, -4.4D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.435527 1 Lu dxy 49 -5.320897 1 Lu dxz
111 -3.455511 1 Lu gxyyy 113 -3.455560 1 Lu gxyzz
42 -3.409905 1 Lu dxy 106 -3.421418 1 Lu gxxxy
112 3.382686 1 Lu gxyyz 114 3.382638 1 Lu gxzzz
43 3.337994 1 Lu dxz 107 3.349264 1 Lu gxxxz
Vector 114 Occ=0.000000D+00 E= 7.270498D+00
MO Center= 9.8D-02, 4.5D-10, 4.8D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.415936 1 Lu dxx 105 -3.107990 1 Lu gxxxx
41 -2.806235 1 Lu dxx 117 2.650092 1 Lu gyyzz
50 -2.221503 1 Lu dyy 52 -2.221503 1 Lu dzz
23 1.957722 1 Lu px 26 1.900702 1 Lu px
95 -1.557502 1 Lu fxxx 115 1.325054 1 Lu gyyyy
Vector 115 Occ=0.000000D+00 E= 8.625507D+00
MO Center= -1.3D-01, -4.2D-10, -4.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.072611 1 Lu s 7 37.451076 1 Lu s
6 -31.189042 1 Lu s 47 -20.647812 1 Lu dxx
50 -20.289020 1 Lu dyy 52 -20.289020 1 Lu dzz
44 -14.608880 1 Lu dyy 46 -14.608880 1 Lu dzz
41 -14.429594 1 Lu dxx 9 6.789015 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.893967D+00
MO Center= 1.8D+00, 1.1D-12, 1.4D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974446 2 F dyy 142 -0.974446 2 F dzz
146 -0.451373 2 F dyy 148 0.451373 2 F dzz
78 -0.073638 1 Lu fxyy 80 0.073638 1 Lu fxzz
98 0.065042 1 Lu fxyy 100 -0.065042 1 Lu fxzz
108 0.055350 1 Lu gxxyy 110 -0.055350 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.893968D+00
MO Center= 1.8D+00, 8.6D-13, 1.1D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.948893 2 F dyz 147 -0.902747 2 F dyz
79 -0.147282 1 Lu fxyz 99 0.130081 1 Lu fxyz
109 0.110683 1 Lu gxxyz 69 0.107965 1 Lu fxyz
116 -0.093537 1 Lu gyyyz 118 -0.093537 1 Lu gyzzz
57 0.064014 1 Lu dyz 51 0.058864 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.065309D+00
MO Center= 1.8D+00, 4.7D-12, 5.0D-12, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.408848 2 F dxz 138 1.370030 2 F dxy
145 -0.750735 2 F dxz 144 -0.730050 2 F dxy
107 -0.238275 1 Lu gxxxz 106 -0.231710 1 Lu gxxxy
28 -0.193282 1 Lu pz 27 -0.187957 1 Lu py
55 -0.182469 1 Lu dxz 97 -0.178656 1 Lu fxxz
Vector 119 Occ=0.000000D+00 E= 9.065309D+00
MO Center= 1.8D+00, 4.4D-15, 3.8D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.408848 2 F dxy 139 -1.370030 2 F dxz
144 -0.750735 2 F dxy 145 0.730050 2 F dxz
106 -0.238275 1 Lu gxxxy 107 0.231710 1 Lu gxxxz
27 -0.193282 1 Lu py 28 0.187957 1 Lu pz
54 -0.182469 1 Lu dxy 96 -0.178656 1 Lu fxxy
Vector 120 Occ=0.000000D+00 E= 9.632195D+00
MO Center= 1.8D+00, 5.8D-12, 6.3D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.788388 1 Lu s 7 1.935874 1 Lu s
129 1.841481 2 F s 6 -1.702715 1 Lu s
26 -1.431429 1 Lu px 50 -1.325610 1 Lu dyy
52 -1.325610 1 Lu dzz 137 -1.179187 2 F dxx
130 -1.094090 2 F px 85 1.079893 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.066510D+01
MO Center= -1.4D-01, -5.9D-11, -5.1D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.971077 1 Lu fyyz 83 2.444299 1 Lu fyzz
92 -2.065346 1 Lu fyyz 93 -1.699156 1 Lu fyzz
72 -1.594885 1 Lu fyyz 73 -1.312109 1 Lu fyzz
84 -0.990449 1 Lu fzzz 81 -0.814841 1 Lu fyyy
94 0.688059 1 Lu fzzz 102 0.653335 1 Lu fyyz
Vector 122 Occ=0.000000D+00 E= 1.066510D+01
MO Center= -1.4D-01, -4.2D-11, -4.5D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.971077 1 Lu fyzz 82 -2.444299 1 Lu fyyz
93 -2.065346 1 Lu fyzz 92 1.699157 1 Lu fyyz
73 -1.594885 1 Lu fyzz 72 1.312109 1 Lu fyyz
81 -0.990449 1 Lu fyyy 84 0.814841 1 Lu fzzz
91 0.688059 1 Lu fyyy 103 0.653335 1 Lu fyzz
Vector 123 Occ=0.000000D+00 E= 1.067709D+01
MO Center= -1.4D-01, -3.8D-10, -3.8D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.283968 1 Lu fxyz 89 -4.378796 1 Lu fxyz
69 -3.369313 1 Lu fxyz 99 1.395439 1 Lu fxyz
141 0.065328 2 F dyz 147 -0.064200 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.067710D+01
MO Center= -1.4D-01, -1.7D-10, -1.6D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.141983 1 Lu fxyy 80 -3.141983 1 Lu fxzz
88 -2.189392 1 Lu fxyy 90 2.189392 1 Lu fxzz
68 -1.684658 1 Lu fxyy 70 1.684658 1 Lu fxzz
98 0.697713 1 Lu fxyy 100 -0.697713 1 Lu fxzz
140 0.032663 2 F dyy 142 -0.032663 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.075337D+01
MO Center= -1.3D-01, -3.0D-10, -3.0D-10, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.868495 1 Lu fxxz 76 2.839517 1 Lu fxxy
87 -2.000600 1 Lu fxxz 86 -1.980390 1 Lu fxxy
67 -1.506341 1 Lu fxxz 66 -1.491124 1 Lu fxxy
97 0.748285 1 Lu fxxz 96 0.740726 1 Lu fxxy
82 -0.683586 1 Lu fyyz 84 -0.683807 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.075337D+01
MO Center= -1.3D-01, -6.3D-11, -6.0D-11, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.868495 1 Lu fxxy 77 -2.839517 1 Lu fxxz
86 -2.000600 1 Lu fxxy 87 1.980390 1 Lu fxxz
66 -1.506341 1 Lu fxxy 67 1.491124 1 Lu fxxz
96 0.748285 1 Lu fxxy 97 -0.740726 1 Lu fxxz
81 -0.683807 1 Lu fyyy 83 -0.683586 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.094417D+01
MO Center= -1.4D-01, -2.5D-10, -2.5D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.410064 1 Lu fxyy 80 2.410064 1 Lu fxzz
88 -2.148036 1 Lu fxyy 90 -2.148036 1 Lu fxzz
75 -1.771830 1 Lu fxxx 68 -1.303464 1 Lu fxyy
70 -1.303464 1 Lu fxzz 98 1.181560 1 Lu fxyy
100 1.181560 1 Lu fxzz 85 1.128037 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.327897D+01
MO Center= -1.4D-01, -4.5D-10, -4.7D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.346934 1 Lu pz 21 22.693814 1 Lu py
25 16.873435 1 Lu pz 24 16.401409 1 Lu py
87 -13.845615 1 Lu fxxz 92 -13.840392 1 Lu fyyz
94 -13.840389 1 Lu fzzz 86 -13.458291 1 Lu fxxy
91 -13.453211 1 Lu fyyy 93 -13.453213 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.327897D+01
MO Center= -1.4D-01, -2.3D-12, 2.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.346934 1 Lu py 22 -22.693814 1 Lu pz
24 16.873435 1 Lu py 25 -16.401409 1 Lu pz
86 -13.845616 1 Lu fxxy 91 -13.840389 1 Lu fyyy
93 -13.840392 1 Lu fyzz 87 13.458291 1 Lu fxxz
92 13.453213 1 Lu fyyz 94 13.453211 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.332953D+01
MO Center= -1.4D-01, 1.0D-10, 1.0D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.695624 1 Lu px 23 23.880086 1 Lu px
85 -19.573306 1 Lu fxxx 88 -19.521014 1 Lu fxyy
90 -19.521014 1 Lu fxzz 75 -14.044060 1 Lu fxxx
78 -14.079439 1 Lu fxyy 80 -14.079439 1 Lu fxzz
17 -10.990765 1 Lu px 26 6.589386 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.008988D+01
MO Center= -1.4D-01, 5.0D-10, 4.9D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.375499 1 Lu s 7 32.106635 1 Lu s
41 -15.223115 1 Lu dxx 44 -15.241683 1 Lu dyy
46 -15.241683 1 Lu dzz 47 -15.114180 1 Lu dxx
50 -15.070363 1 Lu dyy 52 -15.070363 1 Lu dzz
6 -12.469299 1 Lu s 5 -11.175538 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.278721D+01
MO Center= 1.8D+00, 1.6D-12, 1.5D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.461498 2 F s 129 5.809116 2 F s
137 -3.374405 2 F dxx 140 -3.373598 2 F dyy
142 -3.373598 2 F dzz 133 -3.352138 2 F s
143 -2.787661 2 F dxx 146 -2.789141 2 F dyy
148 -2.789141 2 F dzz 121 -2.131554 2 F s
Vector 133 Occ=0.000000D+00 E= 2.505177D+01
MO Center= -1.4D-01, -3.1D-10, -3.3D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.314926 1 Lu pz 21 23.261868 1 Lu py
25 11.674718 1 Lu pz 77 -11.321626 1 Lu fxxz
82 -11.321787 1 Lu fyyz 84 -11.321783 1 Lu fzzz
24 11.169096 1 Lu py 76 -10.831296 1 Lu fxxy
81 -10.831447 1 Lu fyyy 83 -10.831450 1 Lu fyzz
Vector 134 Occ=0.000000D+00 E= 2.505177D+01
MO Center= -1.4D-01, -2.2D-11, 4.3D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.314926 1 Lu py 22 -23.261868 1 Lu pz
24 11.674718 1 Lu py 76 -11.321626 1 Lu fxxy
81 -11.321783 1 Lu fyyy 83 -11.321787 1 Lu fyzz
25 -11.169096 1 Lu pz 77 10.831296 1 Lu fxxz
82 10.831450 1 Lu fyyz 84 10.831447 1 Lu fzzz
Vector 135 Occ=0.000000D+00 E= 2.508770D+01
MO Center= -1.4D-01, 7.4D-11, 7.4D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.844457 1 Lu px 23 16.432379 1 Lu px
75 -15.758578 1 Lu fxxx 78 -15.771156 1 Lu fxyy
80 -15.771156 1 Lu fxzz 85 -15.049684 1 Lu fxxx
88 -15.028380 1 Lu fxyy 90 -15.028380 1 Lu fxzz
26 4.256459 1 Lu px 98 -4.193489 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.437621D+01
MO Center= -1.4D-01, -7.9D-10, -8.0D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.735659 1 Lu pz 21 22.486318 1 Lu py
77 -13.373938 1 Lu fxxz 82 -13.373554 1 Lu fyyz
84 -13.373553 1 Lu fzzz 76 -13.227267 1 Lu fxxy
81 -13.226886 1 Lu fyyy 83 -13.226887 1 Lu fyzz
19 12.632014 1 Lu pz 18 12.493479 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.437621D+01
MO Center= -1.4D-01, -3.7D-12, 4.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.735659 1 Lu py 22 -22.486318 1 Lu pz
76 -13.373938 1 Lu fxxy 81 -13.373553 1 Lu fyyy
83 -13.373554 1 Lu fyzz 77 13.227267 1 Lu fxxz
82 13.226887 1 Lu fyyz 84 13.226886 1 Lu fzzz
18 12.632014 1 Lu py 19 -12.493479 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.443207D+01
MO Center= -1.4D-01, -7.5D-11, -7.5D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.168165 1 Lu px 75 -18.907926 1 Lu fxxx
78 -18.912439 1 Lu fxyy 80 -18.912439 1 Lu fxzz
17 17.715670 1 Lu px 65 -17.100293 1 Lu fxxx
68 -17.099194 1 Lu fxyy 70 -17.099194 1 Lu fxzz
23 13.913032 1 Lu px 85 -13.127014 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.093105D+01
MO Center= -1.4D-01, 1.2D-10, 1.2D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300198 1 Lu s 35 -8.061263 1 Lu dxx
38 -8.061152 1 Lu dyy 40 -8.061152 1 Lu dzz
8 3.422609 1 Lu s 5 2.681611 1 Lu s
2 -2.312269 1 Lu s 7 2.274657 1 Lu s
3 2.080009 1 Lu s 41 -1.835003 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.472887D+01
MO Center= 1.8D+00, -1.7D-15, -1.1D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.156026 2 F s 129 4.899759 2 F s
121 -4.190563 2 F s 133 -3.051265 2 F s
120 2.758346 2 F s 143 -2.120187 2 F dxx
146 -2.120939 2 F dyy 148 -2.120939 2 F dzz
137 -2.076584 2 F dxx 140 -2.075476 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032607D+02
MO Center= -1.4D-01, -8.7D-10, -8.7D-10, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.976174 1 Lu s 3 -11.333670 1 Lu s
7 10.726068 1 Lu s 5 -9.129900 1 Lu s
4 8.413628 1 Lu s 6 -7.584310 1 Lu s
2 6.420302 1 Lu s 41 -4.959336 1 Lu dxx
44 -4.965120 1 Lu dyy 46 -4.965120 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264243D+02
MO Center= -1.4D-01, 1.9D-09, 1.9D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.352940 1 Lu py 22 9.392755 1 Lu pz
15 5.112015 1 Lu py 16 5.133776 1 Lu pz
24 4.036336 1 Lu py 25 4.053519 1 Lu pz
76 -4.010654 1 Lu fxxy 77 -4.027727 1 Lu fxxz
81 -4.010450 1 Lu fyyy 82 -4.027522 1 Lu fyyz
Vector 143 Occ=0.000000D+00 E= 1.264243D+02
MO Center= -1.4D-01, 3.7D-12, -3.1D-12, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.392755 1 Lu py 22 -9.352940 1 Lu pz
15 5.133776 1 Lu py 16 -5.112015 1 Lu pz
24 4.053519 1 Lu py 25 -4.036336 1 Lu pz
76 -4.027727 1 Lu fxxy 77 4.010654 1 Lu fxxz
81 -4.027522 1 Lu fyyy 82 4.010450 1 Lu fyyz
Vector 144 Occ=0.000000D+00 E= 1.264410D+02
MO Center= -1.4D-01, -8.5D-11, -8.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.352880 1 Lu px 14 7.241605 1 Lu px
23 5.829195 1 Lu px 75 -5.736294 1 Lu fxxx
78 -5.738057 1 Lu fxyy 80 -5.738057 1 Lu fxzz
85 -5.436447 1 Lu fxxx 88 -5.431935 1 Lu fxyy
90 -5.431935 1 Lu fxzz 11 4.675065 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540549D+02
MO Center= -1.4D-01, 9.8D-11, 9.8D-11, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.310225 1 Lu s 3 18.950203 1 Lu s
35 -18.179133 1 Lu dxx 38 -18.178982 1 Lu dyy
40 -18.178982 1 Lu dzz 2 -14.812668 1 Lu s
4 -8.170387 1 Lu s 5 7.901234 1 Lu s
8 6.243176 1 Lu s 7 3.555454 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387624D+02
MO Center= -1.4D-01, -1.4D-10, -1.4D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.179882 1 Lu s 35 -86.258308 1 Lu dxx
38 -86.255126 1 Lu dyy 40 -86.255126 1 Lu dzz
8 60.576598 1 Lu s 7 41.505656 1 Lu s
2 -34.741056 1 Lu s 3 32.216605 1 Lu s
41 -27.928982 1 Lu dxx 44 -27.945563 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726196D+02
MO Center= -1.4D-01, -2.8D-11, -2.8D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.360678 1 Lu s 35 -66.656804 1 Lu dxx
38 -66.653900 1 Lu dyy 40 -66.653900 1 Lu dzz
8 52.278186 1 Lu s 7 36.668081 1 Lu s
41 -23.706076 1 Lu dxx 44 -23.721224 1 Lu dyy
46 -23.721224 1 Lu dzz 47 -16.127954 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.540579D+01
MO Center= 1.8D+00, -1.5D-13, -7.6D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550091 2 F s 121 0.467640 2 F s
Vector 2 Occ=1.000000D+00 E=-1.954609D+01
MO Center= -1.4D-01, -1.5D-09, -1.5D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020226 1 Lu s 5 -1.001501 1 Lu s
3 -0.598877 1 Lu s 6 -0.447333 1 Lu s
2 0.207773 1 Lu s 8 0.052879 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.295804D+01
MO Center= -1.4D-01, -7.7D-11, -6.9D-11, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.328186 1 Lu py 16 -0.329175 1 Lu pz
18 -0.265839 1 Lu py 19 0.266639 1 Lu pz
12 0.202368 1 Lu py 13 -0.202977 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.295804D+01
MO Center= -1.4D-01, 1.3D-09, 1.2D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.329175 1 Lu py 16 0.328186 1 Lu pz
18 -0.266639 1 Lu py 19 -0.265839 1 Lu pz
12 0.202977 1 Lu py 13 0.202368 1 Lu pz
Vector 5 Occ=1.000000D+00 E=-1.295202D+01
MO Center= -1.4D-01, -3.8D-10, -3.8D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465086 1 Lu px 17 -0.376387 1 Lu px
11 0.286727 1 Lu px 20 0.030799 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.276113D+00
MO Center= -1.4D-01, -7.7D-11, -7.8D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722959 1 Lu dyy 40 -0.722959 1 Lu dzz
44 0.199988 1 Lu dyy 46 -0.199988 1 Lu dzz
50 0.045150 1 Lu dyy 52 -0.045150 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.276113D+00
MO Center= -1.4D-01, 1.2D-10, 1.2D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445917 1 Lu dyz 45 0.399977 1 Lu dyz
51 0.090297 1 Lu dyz 109 -0.026457 1 Lu gxxyz
116 -0.025731 1 Lu gyyyz 118 -0.025731 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.272235D+00
MO Center= -1.4D-01, -4.4D-11, -4.4D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.022635 1 Lu dxy 37 -1.022955 1 Lu dxz
42 0.282272 1 Lu dxy 43 -0.282360 1 Lu dxz
48 0.063924 1 Lu dxy 49 -0.063944 1 Lu dxz
Vector 9 Occ=1.000000D+00 E=-6.272235D+00
MO Center= -1.4D-01, -2.3D-10, -2.3D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.022955 1 Lu dxy 37 1.022635 1 Lu dxz
42 0.282360 1 Lu dxy 43 0.282272 1 Lu dxz
48 0.063944 1 Lu dxy 49 0.063924 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.270890D+00
MO Center= -1.4D-01, -1.0D-10, -1.1D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835461 1 Lu dxx 38 -0.417627 1 Lu dyy
40 -0.417627 1 Lu dzz 41 0.230894 1 Lu dxx
44 -0.114118 1 Lu dyy 46 -0.114118 1 Lu dzz
47 0.054115 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.852574D+00
MO Center= -1.4D-01, 8.8D-10, 8.9D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.777111 1 Lu s 8 -0.777650 1 Lu s
7 -0.616423 1 Lu s 4 -0.530986 1 Lu s
6 0.331896 1 Lu s 3 0.277118 1 Lu s
2 -0.086655 1 Lu s 117 0.043844 1 Lu gyyzz
108 0.041967 1 Lu gxxyy 110 0.041967 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.658627D+00
MO Center= 9.9D-02, -1.3D-10, -1.5D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.455712 1 Lu px 20 0.406554 1 Lu px
14 0.325703 1 Lu px 125 0.185765 2 F s
11 0.160351 1 Lu px 129 0.134615 2 F s
17 -0.100055 1 Lu px 26 0.082256 1 Lu px
88 0.066498 1 Lu fxyy 90 0.066498 1 Lu fxzz
Vector 13 Occ=1.000000D+00 E=-1.638532D+00
MO Center= -1.4D-01, -1.1D-09, -1.1D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.346304 1 Lu pz 24 0.337549 1 Lu py
22 0.313544 1 Lu pz 21 0.305617 1 Lu py
16 0.255102 1 Lu pz 15 0.248653 1 Lu py
13 0.125574 1 Lu pz 12 0.122400 1 Lu py
28 0.085020 1 Lu pz 27 0.082870 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.638532D+00
MO Center= -1.4D-01, -9.7D-11, -1.1D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.346304 1 Lu py 25 -0.337549 1 Lu pz
21 0.313544 1 Lu py 22 -0.305617 1 Lu pz
15 0.255102 1 Lu py 16 -0.248653 1 Lu pz
12 0.125574 1 Lu py 13 -0.122400 1 Lu pz
27 0.085020 1 Lu py 28 -0.082870 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.437739D+00
MO Center= 1.5D+00, 6.8D-11, 5.9D-11, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.546269 2 F s 129 0.437703 2 F s
23 -0.194425 1 Lu px 121 -0.184028 2 F s
20 -0.164801 1 Lu px 14 -0.143796 1 Lu px
120 -0.120042 2 F s 11 -0.070362 1 Lu px
26 -0.052208 1 Lu px 88 -0.050956 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.599024D-01
MO Center= -1.4D-01, 1.3D-09, 1.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.181842 1 Lu fyyz 73 1.096808 1 Lu fyzz
82 0.544068 1 Lu fyyz 83 0.504923 1 Lu fyzz
74 -0.394029 1 Lu fzzz 92 0.387581 1 Lu fyyz
71 -0.365678 1 Lu fyyy 93 0.359694 1 Lu fyzz
84 -0.181395 1 Lu fzzz 81 -0.168344 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.599024D-01
MO Center= -1.4D-01, 6.5D-10, 6.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.181842 1 Lu fyzz 72 1.096808 1 Lu fyyz
83 -0.544068 1 Lu fyzz 82 0.504923 1 Lu fyyz
71 0.394029 1 Lu fyyy 93 -0.387581 1 Lu fyzz
74 -0.365679 1 Lu fzzz 92 0.359694 1 Lu fyyz
81 0.181396 1 Lu fyyy 84 -0.168344 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.562253D-01
MO Center= -1.4D-01, 2.7D-10, 2.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634712 1 Lu fxyz 79 1.211628 1 Lu fxyz
89 0.863492 1 Lu fxyz 99 0.328430 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.562215D-01
MO Center= -1.4D-01, -6.8D-10, -6.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317358 1 Lu fxyy 70 -1.317358 1 Lu fxzz
78 0.605816 1 Lu fxyy 80 -0.605816 1 Lu fxzz
88 0.431748 1 Lu fxyy 90 -0.431748 1 Lu fxzz
98 0.164197 1 Lu fxyy 100 -0.164197 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.541929D-01
MO Center= -1.4D-01, 9.4D-11, 1.1D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.183025 1 Lu fxxz 66 1.169308 1 Lu fxxy
77 -0.542951 1 Lu fxxz 76 0.536656 1 Lu fxxy
87 -0.385639 1 Lu fxxz 86 0.381167 1 Lu fxxy
72 0.296088 1 Lu fyyz 74 0.295776 1 Lu fzzz
71 -0.292347 1 Lu fyyy 73 -0.292655 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.541929D-01
MO Center= -1.4D-01, -2.9D-10, -3.0D-10, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.183025 1 Lu fxxy 67 1.169308 1 Lu fxxz
76 0.542951 1 Lu fxxy 77 0.536656 1 Lu fxxz
86 0.385639 1 Lu fxxy 87 0.381168 1 Lu fxxz
71 -0.295776 1 Lu fyyy 73 -0.296087 1 Lu fyzz
72 -0.292654 1 Lu fyyz 74 -0.292347 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.534410D-01
MO Center= -1.2D-01, -1.2D-10, -1.3D-10, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.014810 1 Lu fxyy 70 1.014810 1 Lu fxzz
65 -0.676955 1 Lu fxxx 78 0.465057 1 Lu fxyy
80 0.465057 1 Lu fxzz 88 0.331667 1 Lu fxyy
90 0.331667 1 Lu fxzz 75 -0.312151 1 Lu fxxx
85 -0.222948 1 Lu fxxx 98 0.119987 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.041183D-01
MO Center= 1.6D+00, 8.0D-11, 7.8D-11, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.430179 2 F px 130 0.364514 2 F px
122 0.294499 2 F px 53 -0.151758 1 Lu dxx
8 0.113145 1 Lu s 9 -0.113185 1 Lu s
23 0.113230 1 Lu px 68 -0.106239 1 Lu fxyy
70 -0.106239 1 Lu fxzz 133 0.091487 2 F s
Vector 24 Occ=1.000000D+00 E=-6.874765D-01
MO Center= 1.7D+00, -5.6D-11, -5.4D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.310722 2 F pz 127 0.301878 2 F py
132 0.286582 2 F pz 131 0.278424 2 F py
124 0.214402 2 F pz 123 0.208299 2 F py
55 0.130402 1 Lu dxz 54 0.126690 1 Lu dxy
67 -0.081605 1 Lu fxxz 66 -0.079282 1 Lu fxxy
Vector 25 Occ=1.000000D+00 E=-6.874765D-01
MO Center= 1.7D+00, -1.5D-11, -1.8D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.310722 2 F py 128 -0.301878 2 F pz
131 0.286582 2 F py 132 -0.278424 2 F pz
123 0.214402 2 F py 124 -0.208299 2 F pz
54 0.130402 1 Lu dxy 55 -0.126690 1 Lu dxz
66 -0.081605 1 Lu fxxy 67 0.079282 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.621132D-01
MO Center= -3.2D-01, -1.0D-09, -1.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.694910 1 Lu s 8 -1.387546 1 Lu s
7 -0.923487 1 Lu s 133 -0.828544 2 F s
26 -0.748224 1 Lu px 6 0.622445 1 Lu s
29 0.527191 1 Lu px 50 0.428936 1 Lu dyy
52 0.428936 1 Lu dzz 98 0.338878 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.690308D-01
MO Center= -1.5D-01, -6.6D-09, -7.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.585352 1 Lu dyy 58 -0.585352 1 Lu dzz
50 0.284536 1 Lu dyy 52 -0.284536 1 Lu dzz
62 0.251134 1 Lu dyy 64 -0.251134 1 Lu dzz
38 -0.189391 1 Lu dyy 40 0.189391 1 Lu dzz
108 -0.084411 1 Lu gxxyy 110 0.084411 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.690093D-01
MO Center= -1.5D-01, -9.7D-09, -1.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.170404 1 Lu dyz 51 0.569022 1 Lu dyz
63 0.502441 1 Lu dyz 39 -0.378801 1 Lu dyz
109 -0.168583 1 Lu gxxyz 116 -0.149757 1 Lu gyyyz
118 -0.149757 1 Lu gyzzz 45 0.098167 1 Lu dyz
99 -0.063462 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.397018D-01
MO Center= -1.0D+00, -1.6D-07, -1.8D-07, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.907239 1 Lu px 29 0.734401 1 Lu px
95 -0.532944 1 Lu fxxx 98 -0.534236 1 Lu fxyy
100 -0.534236 1 Lu fxzz 53 -0.418452 1 Lu dxx
133 -0.354136 2 F s 8 0.314289 1 Lu s
85 -0.310512 1 Lu fxxx 88 -0.309244 1 Lu fxyy
Vector 30 Occ=0.000000D+00 E=-2.387996D-01
MO Center= -6.7D-01, 1.7D-07, 1.8D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.846246 1 Lu pz 27 0.825117 1 Lu py
55 -0.684966 1 Lu dxz 54 -0.667864 1 Lu dxy
102 -0.401284 1 Lu fyyz 104 -0.401272 1 Lu fzzz
101 -0.391254 1 Lu fyyy 103 -0.391265 1 Lu fyzz
97 -0.382013 1 Lu fxxz 96 -0.372476 1 Lu fxxy
Vector 31 Occ=0.000000D+00 E=-2.387996D-01
MO Center= -6.7D-01, -1.8D-09, 1.1D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.846247 1 Lu py 28 -0.825118 1 Lu pz
54 -0.684966 1 Lu dxy 55 0.667864 1 Lu dxz
101 -0.401273 1 Lu fyyy 103 -0.401285 1 Lu fyzz
102 0.391266 1 Lu fyyz 104 0.391254 1 Lu fzzz
96 -0.382014 1 Lu fxxy 97 0.372476 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.926073D-01
MO Center= 4.4D-01, 9.0D-10, 1.0D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.541102 1 Lu dxy 61 -0.525762 1 Lu dxz
30 0.517516 1 Lu py 31 -0.502844 1 Lu pz
27 0.476947 1 Lu py 28 -0.463426 1 Lu pz
54 0.349937 1 Lu dxy 55 -0.340017 1 Lu dxz
96 -0.333356 1 Lu fxxy 97 0.323906 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.926073D-01
MO Center= 4.4D-01, 1.9D-09, 1.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.541102 1 Lu dxz 60 0.525762 1 Lu dxy
31 0.517516 1 Lu pz 30 0.502844 1 Lu py
28 0.476947 1 Lu pz 27 0.463426 1 Lu py
55 0.349937 1 Lu dxz 54 0.340016 1 Lu dxy
97 -0.333356 1 Lu fxxz 96 -0.323906 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.968398D-02
MO Center= 1.6D+00, -3.3D-09, -4.1D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.513105 1 Lu s 133 -1.465218 2 F s
29 0.985137 1 Lu px 9 0.763842 1 Lu s
32 0.707649 1 Lu px 62 -0.490006 1 Lu dyy
64 -0.490006 1 Lu dzz 56 -0.432606 1 Lu dyy
58 -0.432606 1 Lu dzz 59 0.432413 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-1.067285D-02
MO Center= -2.2D+00, -1.8D-07, -2.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.678267 1 Lu s 62 -1.354280 1 Lu dyy
64 -1.354280 1 Lu dzz 59 -1.183987 1 Lu dxx
9 1.102818 1 Lu s 53 -0.891793 1 Lu dxx
32 -0.810264 1 Lu px 29 0.750319 1 Lu px
56 -0.654552 1 Lu dyy 58 -0.654552 1 Lu dzz
Vector 36 Occ=0.000000D+00 E=-2.158247D-03
MO Center= 3.2D-01, 1.6D-07, 1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.006701 1 Lu pz 33 0.978568 1 Lu py
31 -0.900799 1 Lu pz 30 -0.875627 1 Lu py
61 0.367127 1 Lu dxz 60 0.356868 1 Lu dxy
55 -0.280865 1 Lu dxz 54 -0.273016 1 Lu dxy
25 0.243021 1 Lu pz 24 0.236230 1 Lu py
Vector 37 Occ=0.000000D+00 E=-2.158220D-03
MO Center= 3.2D-01, -1.6D-08, 7.9D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.006700 1 Lu py 34 -0.978568 1 Lu pz
30 -0.900799 1 Lu py 31 0.875626 1 Lu pz
60 0.367127 1 Lu dxy 61 -0.356868 1 Lu dxz
54 -0.280865 1 Lu dxy 55 0.273016 1 Lu dxz
24 0.243021 1 Lu py 25 -0.236230 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 2.346623D-02
MO Center= 7.5D-01, 7.9D-09, 8.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.610541 1 Lu px 133 -2.687373 2 F s
10 -2.305833 1 Lu s 59 1.996475 1 Lu dxx
9 1.762800 1 Lu s 26 -1.330413 1 Lu px
32 -1.297618 1 Lu px 134 0.866556 2 F px
62 0.625327 1 Lu dyy 64 0.625327 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 6.904256D-02
MO Center= -6.2D-01, -1.8D-08, -2.3D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.333921 1 Lu pz 61 -1.328621 1 Lu dxz
27 1.296585 1 Lu py 60 -1.291433 1 Lu dxy
31 -0.725357 1 Lu pz 30 -0.705054 1 Lu py
55 0.591452 1 Lu dxz 102 -0.582340 1 Lu fyyz
104 -0.582319 1 Lu fzzz 54 0.574897 1 Lu dxy
Vector 40 Occ=0.000000D+00 E= 6.904258D-02
MO Center= -6.2D-01, -2.7D-08, -3.0D-08, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.333922 1 Lu py 60 -1.328621 1 Lu dxy
28 -1.296585 1 Lu pz 61 1.291433 1 Lu dxz
30 -0.725357 1 Lu py 31 0.705054 1 Lu pz
54 0.591451 1 Lu dxy 101 -0.582320 1 Lu fyyy
103 -0.582340 1 Lu fyzz 55 -0.574897 1 Lu dxz
Vector 41 Occ=0.000000D+00 E= 7.412689D-02
MO Center= -1.4D-01, 3.3D-08, 3.9D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.828243 1 Lu dyz 57 -0.865541 1 Lu dyz
51 -0.438202 1 Lu dyz 39 0.338466 1 Lu dyz
45 -0.149653 1 Lu dyz 116 -0.061853 1 Lu gyyyz
118 -0.061853 1 Lu gyzzz 109 -0.055595 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 7.413152D-02
MO Center= -1.4D-01, 2.8D-08, 3.4D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.914181 1 Lu dyy 64 -0.914181 1 Lu dzz
56 -0.432882 1 Lu dyy 58 0.432882 1 Lu dzz
50 -0.219120 1 Lu dyy 52 0.219120 1 Lu dzz
38 0.169208 1 Lu dyy 40 -0.169208 1 Lu dzz
44 -0.074794 1 Lu dyy 46 0.074794 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.059274D-02
MO Center= -1.1D-01, 2.8D-09, 3.6D-09, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.116613 2 F s 9 1.993118 1 Lu s
59 1.685529 1 Lu dxx 29 1.178274 1 Lu px
134 1.078956 2 F px 26 0.694728 1 Lu px
62 -0.570437 1 Lu dyy 64 -0.570437 1 Lu dzz
10 -0.560531 1 Lu s 53 -0.533322 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.366616D-01
MO Center= 5.8D-01, -1.5D-09, -2.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.079462 1 Lu s 59 -2.896820 1 Lu dxx
10 2.401773 1 Lu s 62 -1.735484 1 Lu dyy
64 -1.735484 1 Lu dzz 133 1.627238 2 F s
134 1.102517 2 F px 26 1.034680 1 Lu px
56 -0.925154 1 Lu dyy 58 -0.925154 1 Lu dzz
Vector 45 Occ=0.000000D+00 E= 1.688204D-01
MO Center= 1.6D+00, 6.3D-10, 6.4D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.550682 2 F pz 135 1.506868 2 F py
61 -1.360417 1 Lu dxz 60 -1.321979 1 Lu dxy
31 -0.588588 1 Lu pz 30 -0.571958 1 Lu py
132 -0.399976 2 F pz 131 -0.388675 2 F py
28 0.325941 1 Lu pz 27 0.316732 1 Lu py
Vector 46 Occ=0.000000D+00 E= 1.688204D-01
MO Center= 1.6D+00, -1.9D-10, -6.9D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.550682 2 F py 136 -1.506868 2 F pz
60 -1.360417 1 Lu dxy 61 1.321979 1 Lu dxz
30 -0.588588 1 Lu py 31 0.571958 1 Lu pz
131 -0.399976 2 F py 132 0.388675 2 F pz
27 0.325941 1 Lu py 28 -0.316732 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.860562D-01
MO Center= 9.5D-01, -5.1D-09, -6.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.015607 1 Lu s 62 -2.428800 1 Lu dyy
64 -2.428800 1 Lu dzz 9 2.090074 1 Lu s
59 -2.011332 1 Lu dxx 134 -1.673608 2 F px
133 1.052643 2 F s 56 -0.934584 1 Lu dyy
58 -0.934584 1 Lu dzz 53 -0.878295 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.066223D-01
MO Center= 1.1D+00, 3.4D-10, 4.3D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 12.251832 2 F s 9 -10.759850 1 Lu s
29 -6.487569 1 Lu px 134 -4.419948 2 F px
129 -3.213885 2 F s 59 -2.157102 1 Lu dxx
26 -1.471895 1 Lu px 62 1.395236 1 Lu dyy
64 1.395236 1 Lu dzz 56 1.052782 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.729214D-01
MO Center= -2.7D-01, 9.1D-09, 9.5D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.112938 1 Lu pz 27 5.943906 1 Lu py
97 -2.396750 1 Lu fxxz 102 -2.349001 1 Lu fyyz
104 -2.348789 1 Lu fzzz 31 -2.328172 1 Lu pz
96 -2.330476 1 Lu fxxy 101 -2.283842 1 Lu fyyy
103 -2.284048 1 Lu fyzz 30 -2.263795 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.729214D-01
MO Center= -2.7D-01, 3.6D-10, 2.5D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.112938 1 Lu py 28 -5.943906 1 Lu pz
96 -2.396750 1 Lu fxxy 101 -2.348789 1 Lu fyyy
103 -2.349001 1 Lu fyzz 30 -2.328172 1 Lu py
97 2.330476 1 Lu fxxz 102 2.284048 1 Lu fyyz
104 2.283842 1 Lu fzzz 31 2.263795 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.229709D-01
MO Center= -3.5D-01, 6.3D-09, 7.0D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.635191 1 Lu px 29 -4.961586 1 Lu px
95 -3.829717 1 Lu fxxx 98 -3.649732 1 Lu fxyy
100 -3.649732 1 Lu fxzz 133 3.274828 2 F s
88 -1.488646 1 Lu fxyy 90 -1.488646 1 Lu fxzz
85 -1.461704 1 Lu fxxx 9 -1.248920 1 Lu s
Vector 52 Occ=0.000000D+00 E= 5.404281D-01
MO Center= -2.6D-01, 1.4D-09, 1.4D-09, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.365033 1 Lu s 53 -4.494482 1 Lu dxx
56 -4.486087 1 Lu dyy 58 -4.486087 1 Lu dzz
59 -4.393109 1 Lu dxx 62 -4.183765 1 Lu dyy
64 -4.183765 1 Lu dzz 10 3.971943 1 Lu s
47 -1.202554 1 Lu dxx 50 -1.182338 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.085739D-01
MO Center= -1.8D-01, 7.9D-10, 9.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.651011 1 Lu dyy 58 -1.651011 1 Lu dzz
108 -0.821597 1 Lu gxxyy 110 0.821597 1 Lu gxxzz
115 -0.820109 1 Lu gyyyy 119 0.820109 1 Lu gzzzz
62 -0.632761 1 Lu dyy 64 0.632761 1 Lu dzz
44 -0.296640 1 Lu dyy 46 0.296640 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.087194D-01
MO Center= -1.8D-01, -1.8D-09, -1.6D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.301444 1 Lu dyz 109 -1.642815 1 Lu gxxyz
116 -1.639520 1 Lu gyyyz 118 -1.639520 1 Lu gyzzz
63 -1.265384 1 Lu dyz 45 -0.593066 1 Lu dyz
39 0.574072 1 Lu dyz 99 -0.516899 1 Lu fxyz
51 -0.398278 1 Lu dyz 69 0.101276 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.539448D-01
MO Center= -3.0D-01, 2.1D-09, 2.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.217189 1 Lu dxx 9 1.980927 1 Lu s
26 1.631115 1 Lu px 56 -1.265499 1 Lu dyy
58 -1.265499 1 Lu dzz 59 -1.063635 1 Lu dxx
129 -0.998093 2 F s 117 0.912248 1 Lu gyyzz
23 -0.882765 1 Lu px 105 -0.857198 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 7.628070D-01
MO Center= -3.0D-01, -3.2D-09, -3.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.345193 1 Lu dxy 55 2.345042 1 Lu dxz
106 -1.127742 1 Lu gxxxy 107 -1.127670 1 Lu gxxxz
111 -1.116512 1 Lu gxyyy 112 -1.116547 1 Lu gxyyz
113 -1.116619 1 Lu gxyzz 114 -1.116440 1 Lu gxzzz
60 -1.038657 1 Lu dxy 61 -1.038590 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.628070D-01
MO Center= -3.0D-01, -4.1D-10, -2.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.345042 1 Lu dxy 55 -2.345193 1 Lu dxz
106 -1.127670 1 Lu gxxxy 107 1.127742 1 Lu gxxxz
111 -1.116440 1 Lu gxyyy 112 1.116619 1 Lu gxyyz
113 -1.116547 1 Lu gxyzz 114 1.116512 1 Lu gxzzz
60 -1.038590 1 Lu dxy 61 1.038657 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 7.918752D-01
MO Center= -1.5D-01, -2.8D-10, -3.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.920950 1 Lu fyzz 102 -1.627249 1 Lu fyyz
101 -0.639790 1 Lu fyyy 104 0.541970 1 Lu fzzz
73 -0.395088 1 Lu fyzz 72 0.334682 1 Lu fyyz
93 -0.297360 1 Lu fyzz 92 0.251895 1 Lu fyyz
71 0.131639 1 Lu fyyy 74 -0.111512 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 7.918752D-01
MO Center= -1.5D-01, -8.8D-10, -7.8D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.920950 1 Lu fyyz 103 1.627249 1 Lu fyzz
104 -0.639790 1 Lu fzzz 101 -0.541970 1 Lu fyyy
72 -0.395088 1 Lu fyyz 73 -0.334682 1 Lu fyzz
92 -0.297360 1 Lu fyyz 93 -0.251895 1 Lu fyzz
74 0.131639 1 Lu fzzz 71 0.111512 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 8.044766D-01
MO Center= -7.3D-02, 8.1D-10, 7.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.021908 1 Lu fxyy 100 -2.021908 1 Lu fxzz
68 -0.417548 1 Lu fxyy 70 0.417548 1 Lu fxzz
88 -0.305574 1 Lu fxyy 90 0.305574 1 Lu fxzz
56 0.205004 1 Lu dyy 58 -0.205004 1 Lu dzz
108 -0.111062 1 Lu gxxyy 110 0.111062 1 Lu gxxzz
Vector 61 Occ=0.000000D+00 E= 8.045321D-01
MO Center= -7.3D-02, 6.5D-10, 6.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.043099 1 Lu fxyz 69 -0.835033 1 Lu fxyz
89 -0.610798 1 Lu fxyz 57 0.413747 1 Lu dyz
109 -0.223638 1 Lu gxxyz 116 -0.186751 1 Lu gyyyz
118 -0.186751 1 Lu gyzzz 63 -0.154978 1 Lu dyz
147 0.123097 2 F dyz 79 -0.092330 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.365425D-01
MO Center= 1.6D-01, 2.9D-10, 2.5D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.891385 1 Lu fxxz 96 1.836180 1 Lu fxxy
28 -0.391310 1 Lu pz 27 -0.379889 1 Lu py
67 -0.363620 1 Lu fxxz 66 -0.353007 1 Lu fxxy
136 -0.319465 2 F pz 135 -0.310140 2 F py
102 -0.245712 1 Lu fyyz 104 -0.245832 1 Lu fzzz
Vector 63 Occ=0.000000D+00 E= 8.365425D-01
MO Center= 1.6D-01, -1.9D-10, -1.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.891385 1 Lu fxxy 97 -1.836180 1 Lu fxxz
27 -0.391310 1 Lu py 28 0.379889 1 Lu pz
66 -0.363620 1 Lu fxxy 67 0.353007 1 Lu fxxz
135 -0.319465 2 F py 136 0.310140 2 F pz
101 -0.245832 1 Lu fyyy 103 -0.245712 1 Lu fyzz
Vector 64 Occ=0.000000D+00 E= 1.147877D+00
MO Center= 7.8D-01, 5.2D-10, 5.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -5.335033 2 F s 9 5.156676 1 Lu s
29 3.190908 1 Lu px 95 3.141606 1 Lu fxxx
26 -3.030372 1 Lu px 129 2.808718 2 F s
23 -2.218150 1 Lu px 88 1.402694 1 Lu fxyy
90 1.402694 1 Lu fxzz 56 -1.337558 1 Lu dyy
Vector 65 Occ=0.000000D+00 E= 1.246972D+00
MO Center= 1.7D+00, 6.3D-09, 6.3D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.960738 2 F s 133 -1.999285 2 F s
9 -1.658511 1 Lu s 130 1.175690 2 F px
56 0.950075 1 Lu dyy 58 0.950075 1 Lu dzz
125 -0.879733 2 F s 59 0.855115 1 Lu dxx
8 -0.762971 1 Lu s 95 -0.755905 1 Lu fxxx
Vector 66 Occ=0.000000D+00 E= 1.259010D+00
MO Center= -6.8D-02, -2.3D-11, 2.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.553097 1 Lu py 28 -9.285729 1 Lu pz
96 -5.797327 1 Lu fxxy 101 -5.751303 1 Lu fyyy
103 -5.751131 1 Lu fyzz 97 5.635074 1 Lu fxxz
102 5.590171 1 Lu fyyz 104 5.590338 1 Lu fzzz
24 3.700894 1 Lu py 25 -3.597315 1 Lu pz
Vector 67 Occ=0.000000D+00 E= 1.259010D+00
MO Center= -6.8D-02, -5.0D-09, -5.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.553096 1 Lu pz 27 9.285728 1 Lu py
97 -5.797327 1 Lu fxxz 102 -5.751130 1 Lu fyyz
104 -5.751302 1 Lu fzzz 96 -5.635074 1 Lu fxxy
101 -5.590338 1 Lu fyyy 103 -5.590170 1 Lu fyzz
25 3.700894 1 Lu pz 24 3.597315 1 Lu py
Vector 68 Occ=0.000000D+00 E= 1.270715D+00
MO Center= 2.6D-01, -8.4D-09, -9.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.974091 1 Lu px 98 -7.496630 1 Lu fxyy
100 -7.496630 1 Lu fxzz 95 -7.138606 1 Lu fxxx
23 4.695384 1 Lu px 9 4.117076 1 Lu s
133 -3.678945 2 F s 85 -3.444324 1 Lu fxxx
88 -3.444747 1 Lu fxyy 90 -3.444747 1 Lu fxzz
Vector 69 Occ=0.000000D+00 E= 1.277757D+00
MO Center= 1.7D+00, 9.9D-09, 1.0D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.425183 1 Lu pz 27 2.356911 1 Lu py
102 -1.497245 1 Lu fyyz 104 -1.497336 1 Lu fzzz
101 -1.455183 1 Lu fyyy 103 -1.455095 1 Lu fyzz
132 -1.300065 2 F pz 131 -1.263466 2 F py
136 0.870775 2 F pz 135 0.846261 2 F py
Vector 70 Occ=0.000000D+00 E= 1.277757D+00
MO Center= 1.7D+00, -3.0D-10, 2.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.425180 1 Lu py 28 -2.356907 1 Lu pz
101 -1.497333 1 Lu fyyy 103 -1.497243 1 Lu fyzz
102 1.455093 1 Lu fyyz 104 1.455181 1 Lu fzzz
131 -1.300065 2 F py 132 1.263466 2 F pz
135 0.870775 2 F py 136 -0.846261 2 F pz
Vector 71 Occ=0.000000D+00 E= 1.428586D+00
MO Center= 9.7D-01, 3.3D-10, 3.7D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.516063 1 Lu px 129 -7.295806 2 F s
133 6.609426 2 F s 98 -5.545176 1 Lu fxyy
100 -5.545176 1 Lu fxzz 29 -4.352189 1 Lu px
95 -3.337146 1 Lu fxxx 130 2.407823 2 F px
134 -2.413573 2 F px 59 -2.151069 1 Lu dxx
Vector 72 Occ=0.000000D+00 E= 1.591808D+00
MO Center= -1.0D-01, -1.6D-10, -1.7D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.126604 1 Lu s 8 11.799074 1 Lu s
7 8.055249 1 Lu s 6 -7.851330 1 Lu s
50 -6.489361 1 Lu dyy 52 -6.489361 1 Lu dzz
47 -6.419958 1 Lu dxx 53 -6.282810 1 Lu dxx
56 -5.298469 1 Lu dyy 58 -5.298469 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.870106D+00
MO Center= 1.6D+00, 3.7D-11, 4.2D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.832420 2 F dyy 148 -0.832420 2 F dzz
108 0.788906 1 Lu gxxyy 110 -0.788906 1 Lu gxxzz
98 -0.206599 1 Lu fxyy 100 0.206599 1 Lu fxzz
115 -0.122874 1 Lu gyyyy 119 0.122874 1 Lu gzzzz
68 0.069666 1 Lu fxyy 70 -0.069666 1 Lu fxzz
Vector 74 Occ=0.000000D+00 E= 1.870108D+00
MO Center= 1.6D+00, 4.1D-11, 4.6D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.664821 2 F dyz 109 1.578020 1 Lu gxxyz
99 -0.413275 1 Lu fxyz 116 -0.245811 1 Lu gyyyz
118 -0.245811 1 Lu gyzzz 69 0.139342 1 Lu fxyz
89 -0.137105 1 Lu fxyz 57 -0.117764 1 Lu dyz
79 0.064024 1 Lu fxyz 51 0.053600 1 Lu dyz
Vector 75 Occ=0.000000D+00 E= 1.921702D+00
MO Center= 9.2D-01, 8.2D-11, 8.2D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.507535 1 Lu gxxxz 106 1.464623 1 Lu gxxxy
145 -1.002975 2 F dxz 144 -0.974425 2 F dxy
55 -0.537774 1 Lu dxz 112 -0.535721 1 Lu gxyyz
114 -0.535783 1 Lu gxzzz 54 -0.522467 1 Lu dxy
111 -0.520533 1 Lu gxyyy 113 -0.520472 1 Lu gxyzz
Vector 76 Occ=0.000000D+00 E= 1.921702D+00
MO Center= 9.2D-01, -1.9D-11, -1.2D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.507535 1 Lu gxxxy 107 -1.464623 1 Lu gxxxz
144 -1.002975 2 F dxy 145 0.974425 2 F dxz
54 -0.537774 1 Lu dxy 111 -0.535783 1 Lu gxyyy
113 -0.535721 1 Lu gxyzz 55 0.522467 1 Lu dxz
112 0.520472 1 Lu gxyyz 114 0.520533 1 Lu gxzzz
Vector 77 Occ=0.000000D+00 E= 2.210497D+00
MO Center= 3.8D-01, 4.3D-11, 4.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.526857 1 Lu px 95 -2.746444 1 Lu fxxx
26 2.571853 1 Lu px 9 -2.142480 1 Lu s
8 -2.118237 1 Lu s 88 -2.051937 1 Lu fxyy
90 -2.051937 1 Lu fxzz 108 -1.987834 1 Lu gxxyy
110 -1.987834 1 Lu gxxzz 98 -1.831083 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.314093D+00
MO Center= -1.4D-01, 2.8D-10, 3.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409766 1 Lu gyyzz 115 -0.753156 1 Lu gyyyy
119 -0.753156 1 Lu gzzzz 8 0.220714 1 Lu s
7 -0.215938 1 Lu s 6 0.048874 1 Lu s
47 -0.031151 1 Lu dxx 50 -0.030401 1 Lu dyy
52 -0.030401 1 Lu dzz 108 -0.027422 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.314110D+00
MO Center= -1.4D-01, 2.8D-10, 3.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.319614D+00
MO Center= -1.4D-01, 1.7D-10, 1.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.552294 1 Lu gxyyz 113 -4.318598 1 Lu gxyzz
114 -1.517427 1 Lu gxzzz 111 1.439528 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.319614D+00
MO Center= -1.4D-01, 1.7D-10, 1.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.552294 1 Lu gxyzz 112 4.318598 1 Lu gxyyz
111 -1.517427 1 Lu gxyyy 114 -1.439528 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.361668D+00
MO Center= 6.0D-03, 1.0D-10, 1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.587207 1 Lu gxxyz 116 -1.028545 1 Lu gyyyz
118 -1.028545 1 Lu gyzzz 147 -0.467938 2 F dyz
99 0.101772 1 Lu fxyz 89 0.082236 1 Lu fxyz
51 -0.072932 1 Lu dyz 69 -0.051974 1 Lu fxyz
79 -0.026680 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.361768D+00
MO Center= 6.0D-03, 1.2D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.293462 1 Lu gxxyy 110 -3.293462 1 Lu gxxzz
115 -0.514454 1 Lu gyyyy 119 0.514454 1 Lu gzzzz
146 -0.233944 2 F dyy 148 0.233944 2 F dzz
98 0.051043 1 Lu fxyy 100 -0.051043 1 Lu fxzz
88 0.040930 1 Lu fxyy 90 -0.040930 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.664571D+00
MO Center= 4.9D-01, 1.6D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.970795 1 Lu gxyyz 114 1.970521 1 Lu gxzzz
111 1.914917 1 Lu gxyyy 113 1.915183 1 Lu gxyzz
107 -1.475213 1 Lu gxxxz 106 -1.433585 1 Lu gxxxy
145 -0.782277 2 F dxz 144 -0.760202 2 F dxy
55 -0.685449 1 Lu dxz 54 -0.666107 1 Lu dxy
Vector 85 Occ=0.000000D+00 E= 2.664571D+00
MO Center= 4.9D-01, 7.3D-11, 8.9D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.970521 1 Lu gxyyy 113 1.970795 1 Lu gxyzz
112 -1.915183 1 Lu gxyyz 114 -1.914917 1 Lu gxzzz
106 -1.475213 1 Lu gxxxy 107 1.433585 1 Lu gxxxz
144 -0.782277 2 F dxy 145 0.760202 2 F dxz
54 -0.685449 1 Lu dxy 55 0.666107 1 Lu dxz
Vector 86 Occ=0.000000D+00 E= 2.713897D+00
MO Center= -1.8D-02, 5.3D-10, 5.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.078425 1 Lu gxxyy 110 3.078425 1 Lu gxxzz
53 -2.457427 1 Lu dxx 23 2.375561 1 Lu px
117 -2.384992 1 Lu gyyzz 47 -1.749196 1 Lu dxx
129 1.638875 2 F s 105 1.411917 1 Lu gxxxx
26 -1.248215 1 Lu px 115 -1.192179 1 Lu gyyyy
Vector 87 Occ=0.000000D+00 E= 2.724836D+00
MO Center= -1.4D-01, 1.2D-10, 1.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.182270 1 Lu gyyyy 119 -2.182270 1 Lu gzzzz
108 2.124791 1 Lu gxxyy 110 -2.124791 1 Lu gxxzz
50 -1.919496 1 Lu dyy 52 1.919496 1 Lu dzz
56 -1.307328 1 Lu dyy 58 1.307328 1 Lu dzz
38 0.356882 1 Lu dyy 40 -0.356882 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.725005D+00
MO Center= -1.4D-01, 1.4D-10, 1.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.364697 1 Lu gyyyz 118 4.364697 1 Lu gyzzz
109 4.248874 1 Lu gxxyz 51 -3.838815 1 Lu dyz
57 -2.614921 1 Lu dyz 39 0.713757 1 Lu dyz
63 0.578304 1 Lu dyz 45 0.191354 1 Lu dyz
89 -0.054315 1 Lu fxyz 147 0.052185 2 F dyz
Vector 89 Occ=0.000000D+00 E= 2.761805D+00
MO Center= -1.1D-01, -7.9D-11, -3.8D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.245382 1 Lu gxxxy 107 -3.112074 1 Lu gxxxz
111 3.041614 1 Lu gxyyy 113 3.041321 1 Lu gxyzz
112 -2.916394 1 Lu gxyyz 114 -2.916675 1 Lu gxzzz
48 -2.738284 1 Lu dxy 49 2.625805 1 Lu dxz
54 -1.902670 1 Lu dxy 55 1.824515 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.761805D+00
MO Center= -1.1D-01, -8.9D-10, -9.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.245382 1 Lu gxxxz 106 3.112074 1 Lu gxxxy
112 3.041321 1 Lu gxyyz 114 3.041614 1 Lu gxzzz
111 2.916675 1 Lu gxyyy 113 2.916394 1 Lu gxyzz
49 -2.738284 1 Lu dxz 48 -2.625805 1 Lu dxy
55 -1.902670 1 Lu dxz 54 -1.824515 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.236787D+00
MO Center= -1.4D-01, 2.2D-11, -5.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.976889 1 Lu py 25 -13.568542 1 Lu pz
27 8.883236 1 Lu py 28 -8.623704 1 Lu pz
86 -7.408476 1 Lu fxxy 91 -7.235475 1 Lu fyyy
93 -7.234927 1 Lu fyzz 87 7.192031 1 Lu fxxz
101 -7.219177 1 Lu fyyy 103 -7.219448 1 Lu fyzz
Vector 92 Occ=0.000000D+00 E= 3.236787D+00
MO Center= -1.4D-01, 8.4D-10, 8.6D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.976889 1 Lu pz 24 13.568542 1 Lu py
28 8.883236 1 Lu pz 27 8.623704 1 Lu py
87 -7.408476 1 Lu fxxz 92 -7.234927 1 Lu fyyz
94 -7.235475 1 Lu fzzz 86 -7.192031 1 Lu fxxy
102 -7.219448 1 Lu fyyz 104 -7.219177 1 Lu fzzz
Vector 93 Occ=0.000000D+00 E= 3.301373D+00
MO Center= 8.4D-02, -3.1D-10, -3.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 17.295057 1 Lu px 26 12.035461 1 Lu px
98 -9.381199 1 Lu fxyy 100 -9.381199 1 Lu fxzz
88 -9.260655 1 Lu fxyy 90 -9.260655 1 Lu fxzz
95 -8.986101 1 Lu fxxx 85 -8.916754 1 Lu fxxx
75 -3.015080 1 Lu fxxx 78 -2.942817 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.363738D+00
MO Center= 4.9D-01, -9.2D-11, -9.6D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 8.717022 1 Lu px 95 -5.148943 1 Lu fxxx
26 4.981224 1 Lu px 85 -4.793008 1 Lu fxxx
98 -4.468044 1 Lu fxyy 100 -4.468044 1 Lu fxzz
88 -3.726521 1 Lu fxyy 90 -3.726521 1 Lu fxzz
9 3.300595 1 Lu s 129 3.305445 2 F s
Vector 95 Occ=0.000000D+00 E= 3.474673D+00
MO Center= -1.4D-01, -1.5D-10, -1.5D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.390517 1 Lu fyzz 92 -2.166362 1 Lu fyyz
103 -1.207710 1 Lu fyzz 102 1.094465 1 Lu fyyz
91 -0.794409 1 Lu fyyy 73 -0.730613 1 Lu fyzz
94 0.719918 1 Lu fzzz 72 0.662104 1 Lu fyyz
83 -0.508663 1 Lu fyzz 82 0.460966 1 Lu fyyz
Vector 96 Occ=0.000000D+00 E= 3.474673D+00
MO Center= -1.4D-01, -1.9D-10, -1.8D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.390517 1 Lu fyyz 93 2.166362 1 Lu fyzz
102 -1.207710 1 Lu fyyz 103 -1.094465 1 Lu fyzz
94 -0.794409 1 Lu fzzz 72 -0.730613 1 Lu fyyz
91 -0.719918 1 Lu fyyy 73 -0.662104 1 Lu fyzz
82 -0.508663 1 Lu fyyz 83 -0.460966 1 Lu fyzz
Vector 97 Occ=0.000000D+00 E= 3.494715D+00
MO Center= -1.4D-01, 1.5D-11, 1.7D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631328 1 Lu fxyy 90 -2.631328 1 Lu fxzz
98 -1.350799 1 Lu fxyy 100 1.350799 1 Lu fxzz
68 -0.802917 1 Lu fxyy 70 0.802917 1 Lu fxzz
78 -0.557114 1 Lu fxyy 80 0.557114 1 Lu fxzz
146 0.063154 2 F dyy 148 -0.063154 2 F dzz
Vector 98 Occ=0.000000D+00 E= 3.494806D+00
MO Center= -1.4D-01, -3.7D-10, -3.6D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.262653 1 Lu fxyz 99 -2.701754 1 Lu fxyz
69 -1.605817 1 Lu fxyz 79 -1.114188 1 Lu fxyz
147 0.126323 2 F dyz 116 0.067337 1 Lu gyyyz
118 0.067337 1 Lu gyzzz 57 -0.050646 1 Lu dyz
51 -0.037254 1 Lu dyz
Vector 99 Occ=0.000000D+00 E= 3.641481D+00
MO Center= -8.3D-02, -5.9D-11, -6.1D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.076752 1 Lu fxxz 86 2.020065 1 Lu fxxy
97 -1.773672 1 Lu fxxz 96 -1.725258 1 Lu fxxy
92 -0.922059 1 Lu fyyz 94 -0.922667 1 Lu fzzz
91 -0.897482 1 Lu fyyy 93 -0.896890 1 Lu fyzz
25 0.714701 1 Lu pz 67 -0.706624 1 Lu fxxz
Vector 100 Occ=0.000000D+00 E= 3.641481D+00
MO Center= -8.3D-02, 5.4D-12, 1.6D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.076752 1 Lu fxxy 87 -2.020065 1 Lu fxxz
96 -1.773672 1 Lu fxxy 97 1.725258 1 Lu fxxz
91 -0.922667 1 Lu fyyy 93 -0.922059 1 Lu fyzz
92 0.896890 1 Lu fyyz 94 0.897482 1 Lu fzzz
24 0.714701 1 Lu py 66 -0.706624 1 Lu fxxy
Vector 101 Occ=0.000000D+00 E= 3.951902D+00
MO Center= 1.3D+00, -1.4D-10, -1.4D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.011486 2 F s 133 -4.581893 2 F s
8 -3.908673 1 Lu s 26 -3.167761 1 Lu px
7 -2.742273 1 Lu s 6 2.312623 1 Lu s
146 -2.251354 2 F dyy 148 -2.251354 2 F dzz
98 2.190167 1 Lu fxyy 100 2.190167 1 Lu fxzz
Vector 102 Occ=0.000000D+00 E= 3.969882D+00
MO Center= -5.9D-02, 4.0D-11, 3.3D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 26.190494 1 Lu s 7 18.229660 1 Lu s
6 -15.375976 1 Lu s 50 -12.571988 1 Lu dyy
52 -12.571988 1 Lu dzz 47 -12.453389 1 Lu dxx
9 7.590551 1 Lu s 44 -6.213565 1 Lu dyy
46 -6.213565 1 Lu dzz 41 -6.177807 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.110920D+00
MO Center= 6.2D-01, -4.4D-10, -4.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 16.979962 1 Lu s 7 12.104964 1 Lu s
6 -10.065600 1 Lu s 47 -8.539876 1 Lu dxx
50 -7.958963 1 Lu dyy 52 -7.958963 1 Lu dzz
9 5.210753 1 Lu s 41 -4.134913 1 Lu dxx
44 -4.036634 1 Lu dyy 46 -4.036634 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.291369D+00
MO Center= 1.8D+00, 1.4D-11, 1.5D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.092258 2 F pz 127 1.061690 2 F py
124 -0.902825 2 F pz 123 -0.877559 2 F py
25 -0.758288 1 Lu pz 24 -0.737066 1 Lu py
132 -0.686135 2 F pz 131 -0.666933 2 F py
22 -0.521877 1 Lu pz 92 0.514751 1 Lu fyyz
Vector 105 Occ=0.000000D+00 E= 6.291369D+00
MO Center= 1.8D+00, -2.6D-12, -1.2D-12, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.092258 2 F py 128 -1.061690 2 F pz
123 -0.902825 2 F py 124 0.877559 2 F pz
24 -0.758288 1 Lu py 25 0.737066 1 Lu pz
131 -0.686135 2 F py 132 0.666933 2 F pz
21 -0.521877 1 Lu py 91 0.514754 1 Lu fyyy
Vector 106 Occ=0.000000D+00 E= 6.416626D+00
MO Center= 1.4D+00, 6.5D-11, 6.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.434873 1 Lu px 88 -4.923638 1 Lu fxyy
90 -4.923638 1 Lu fxzz 85 -4.594209 1 Lu fxxx
26 3.591097 1 Lu px 20 3.550095 1 Lu px
95 -3.029898 1 Lu fxxx 98 -2.710356 1 Lu fxyy
100 -2.710356 1 Lu fxzz 75 -1.847372 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.759932D+00
MO Center= -1.4D-01, 3.5D-10, 3.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.017727 1 Lu py 25 -18.430745 1 Lu pz
86 -12.478573 1 Lu fxxy 91 -12.490524 1 Lu fyyy
93 -12.490515 1 Lu fyzz 87 12.093422 1 Lu fxxz
92 12.104995 1 Lu fyyz 94 12.105004 1 Lu fzzz
21 10.354934 1 Lu py 22 -10.035329 1 Lu pz
Vector 108 Occ=0.000000D+00 E= 6.759932D+00
MO Center= -1.4D-01, 3.5D-09, 3.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.017727 1 Lu pz 24 18.430745 1 Lu py
87 -12.478573 1 Lu fxxz 92 -12.490515 1 Lu fyyz
94 -12.490524 1 Lu fzzz 86 -12.093422 1 Lu fxxy
91 -12.105004 1 Lu fyyy 93 -12.104995 1 Lu fyzz
22 10.354934 1 Lu pz 21 10.035329 1 Lu py
Vector 109 Occ=0.000000D+00 E= 6.842289D+00
MO Center= -9.6D-02, 3.9D-09, 3.9D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 26.006657 1 Lu px 85 -17.100053 1 Lu fxxx
88 -17.022817 1 Lu fxyy 90 -17.022817 1 Lu fxzz
20 13.993892 1 Lu px 26 9.134143 1 Lu px
98 -8.558116 1 Lu fxyy 100 -8.558116 1 Lu fxzz
95 -8.415865 1 Lu fxxx 75 -6.628511 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.973483D+00
MO Center= -1.4D-01, -2.0D-09, -1.9D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.593386 1 Lu dyz 45 -4.774280 1 Lu dyz
109 -4.759715 1 Lu gxxyz 116 -4.766314 1 Lu gyyyz
118 -4.766314 1 Lu gyzzz 57 1.698644 1 Lu dyz
39 1.542372 1 Lu dyz 63 -0.327925 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.973534D+00
MO Center= -1.4D-01, 1.3D-10, 1.5D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.796657 1 Lu dyy 52 -3.796657 1 Lu dzz
44 -2.387132 1 Lu dyy 46 2.387132 1 Lu dzz
108 -2.379740 1 Lu gxxyy 110 2.379740 1 Lu gxxzz
115 -2.383104 1 Lu gyyyy 119 2.383104 1 Lu gzzzz
56 0.849256 1 Lu dyy 58 -0.849256 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 6.995802D+00
MO Center= -1.3D-01, -3.7D-09, -3.8D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.407726 1 Lu dxz 48 5.344290 1 Lu dxy
112 -3.430863 1 Lu gxyyz 114 -3.430802 1 Lu gxzzz
43 -3.393246 1 Lu dxz 107 -3.399280 1 Lu gxxxz
111 -3.390557 1 Lu gxyyy 113 -3.390618 1 Lu gxyzz
42 -3.353441 1 Lu dxy 106 -3.359405 1 Lu gxxxy
Vector 113 Occ=0.000000D+00 E= 6.995802D+00
MO Center= -1.3D-01, -1.8D-11, 4.9D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.407726 1 Lu dxy 49 -5.344290 1 Lu dxz
111 -3.430802 1 Lu gxyyy 113 -3.430863 1 Lu gxyzz
42 -3.393246 1 Lu dxy 106 -3.399280 1 Lu gxxxy
112 3.390618 1 Lu gxyyz 114 3.390557 1 Lu gxzzz
43 3.353441 1 Lu dxz 107 3.359405 1 Lu gxxxz
Vector 114 Occ=0.000000D+00 E= 7.277496D+00
MO Center= 9.1D-02, 3.4D-10, 3.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.483956 1 Lu dxx 105 -3.109188 1 Lu gxxxx
41 -2.765054 1 Lu dxx 117 2.620781 1 Lu gyyzz
23 2.262655 1 Lu px 50 -2.149667 1 Lu dyy
52 -2.149667 1 Lu dzz 26 2.004466 1 Lu px
95 -1.661367 1 Lu fxxx 88 -1.370774 1 Lu fxyy
Vector 115 Occ=0.000000D+00 E= 8.634638D+00
MO Center= -1.3D-01, -2.9D-10, -3.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.974201 1 Lu s 7 37.384927 1 Lu s
6 -31.123640 1 Lu s 47 -20.598923 1 Lu dxx
50 -20.245166 1 Lu dyy 52 -20.245166 1 Lu dzz
44 -14.585476 1 Lu dyy 46 -14.585476 1 Lu dzz
41 -14.411873 1 Lu dxx 9 6.775457 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.895089D+00
MO Center= 1.8D+00, 1.6D-12, 1.8D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974445 2 F dyy 142 -0.974445 2 F dzz
146 -0.451317 2 F dyy 148 0.451317 2 F dzz
78 -0.073808 1 Lu fxyy 80 0.073808 1 Lu fxzz
98 0.065197 1 Lu fxyy 100 -0.065197 1 Lu fxzz
108 0.057609 1 Lu gxxyy 110 -0.057609 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.895091D+00
MO Center= 1.8D+00, 1.2D-12, 1.5D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.948890 2 F dyz 147 -0.902634 2 F dyz
79 -0.147634 1 Lu fxyz 99 0.130393 1 Lu fxyz
109 0.115210 1 Lu gxxyz 69 0.108241 1 Lu fxyz
116 -0.089774 1 Lu gyyyz 118 -0.089774 1 Lu gyzzz
57 0.061887 1 Lu dyz 51 0.053855 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.067184D+00
MO Center= 1.8D+00, 4.0D-12, 4.2D-12, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.408872 2 F dxz 138 1.369981 2 F dxy
145 -0.750844 2 F dxz 144 -0.730118 2 F dxy
107 -0.242463 1 Lu gxxxz 106 -0.235770 1 Lu gxxxy
97 -0.186669 1 Lu fxxz 28 -0.183555 1 Lu pz
55 -0.180821 1 Lu dxz 96 -0.181516 1 Lu fxxy
Vector 119 Occ=0.000000D+00 E= 9.067184D+00
MO Center= 1.8D+00, -4.9D-13, -2.7D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.408872 2 F dxy 139 -1.369981 2 F dxz
144 -0.750844 2 F dxy 145 0.730118 2 F dxz
106 -0.242463 1 Lu gxxxy 107 0.235770 1 Lu gxxxz
96 -0.186669 1 Lu fxxy 27 -0.183555 1 Lu py
54 -0.180821 1 Lu dxy 97 0.181516 1 Lu fxxz
Vector 120 Occ=0.000000D+00 E= 9.634015D+00
MO Center= 1.8D+00, 4.4D-12, 4.5D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.777676 1 Lu s 7 1.928707 1 Lu s
129 1.838719 2 F s 6 -1.695077 1 Lu s
26 -1.413062 1 Lu px 50 -1.323006 1 Lu dyy
52 -1.323006 1 Lu dzz 137 -1.179633 2 F dxx
130 -1.093333 2 F px 85 1.060595 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.066965D+01
MO Center= -1.4D-01, -5.8D-11, -4.9D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.987334 1 Lu fyyz 83 2.424400 1 Lu fyzz
92 -2.077933 1 Lu fyyz 93 -1.686366 1 Lu fyzz
72 -1.603236 1 Lu fyyz 73 -1.301122 1 Lu fyzz
84 -0.996131 1 Lu fzzz 81 -0.808419 1 Lu fyyy
94 0.692026 1 Lu fzzz 102 0.656378 1 Lu fyyz
Vector 122 Occ=0.000000D+00 E= 1.066965D+01
MO Center= -1.4D-01, -4.5D-11, -4.7D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.987334 1 Lu fyzz 82 -2.424400 1 Lu fyyz
93 -2.077933 1 Lu fyzz 92 1.686366 1 Lu fyyz
73 -1.603236 1 Lu fyzz 72 1.301122 1 Lu fyyz
81 -0.996131 1 Lu fyyy 84 0.808419 1 Lu fzzz
91 0.692026 1 Lu fyyy 103 0.656378 1 Lu fyzz
Vector 123 Occ=0.000000D+00 E= 1.068190D+01
MO Center= -1.4D-01, -4.2D-10, -4.2D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284493 1 Lu fxyz 89 -4.381178 1 Lu fxyz
69 -3.368595 1 Lu fxyz 99 1.397254 1 Lu fxyz
141 0.065451 2 F dyz 147 -0.064363 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.068191D+01
MO Center= -1.4D-01, -1.9D-10, -1.9D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142244 1 Lu fxyy 80 -3.142244 1 Lu fxzz
88 -2.190572 1 Lu fxyy 90 2.190572 1 Lu fxzz
68 -1.684299 1 Lu fxyy 70 1.684299 1 Lu fxzz
98 0.698603 1 Lu fxyy 100 -0.698603 1 Lu fxzz
140 0.032723 2 F dyy 142 -0.032723 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.076067D+01
MO Center= -1.3D-01, -2.9D-10, -3.0D-10, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.819506 1 Lu fxxz 76 2.798174 1 Lu fxxy
87 -2.046590 1 Lu fxxz 86 -2.031106 1 Lu fxxy
67 -1.507991 1 Lu fxxz 66 -1.496582 1 Lu fxxy
97 0.736692 1 Lu fxxz 82 -0.728277 1 Lu fyyz
84 -0.728598 1 Lu fzzz 96 0.731118 1 Lu fxxy
Vector 126 Occ=0.000000D+00 E= 1.076067D+01
MO Center= -1.3D-01, -5.6D-11, -5.3D-11, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.819506 1 Lu fxxy 77 -2.798174 1 Lu fxxz
86 -2.046590 1 Lu fxxy 87 2.031106 1 Lu fxxz
66 -1.507991 1 Lu fxxy 67 1.496582 1 Lu fxxz
96 0.736692 1 Lu fxxy 81 -0.728598 1 Lu fyyy
83 -0.728277 1 Lu fyzz 97 -0.731118 1 Lu fxxz
Vector 127 Occ=0.000000D+00 E= 1.095340D+01
MO Center= -1.4D-01, -2.6D-10, -2.6D-10, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.479947 1 Lu fxyy 80 2.479947 1 Lu fxzz
88 -2.072215 1 Lu fxyy 90 -2.072215 1 Lu fxzz
75 -1.702619 1 Lu fxxx 68 -1.296686 1 Lu fxyy
70 -1.296686 1 Lu fxzz 85 1.205276 1 Lu fxxx
98 1.199330 1 Lu fxyy 100 1.199330 1 Lu fxzz
Vector 128 Occ=0.000000D+00 E= 1.330655D+01
MO Center= -1.4D-01, -3.0D-13, 1.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.216533 1 Lu py 22 -22.724756 1 Lu pz
24 16.723416 1 Lu py 25 -16.369177 1 Lu pz
86 -13.729989 1 Lu fxxy 91 -13.741883 1 Lu fyyy
93 -13.741785 1 Lu fyzz 87 13.439158 1 Lu fxxz
92 13.450704 1 Lu fyyz 94 13.450800 1 Lu fzzz
Vector 129 Occ=0.000000D+00 E= 1.330655D+01
MO Center= -1.4D-01, -5.3D-10, -5.4D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.216533 1 Lu pz 21 22.724756 1 Lu py
25 16.723416 1 Lu pz 24 16.369177 1 Lu py
87 -13.729989 1 Lu fxxz 92 -13.741785 1 Lu fyyz
94 -13.741883 1 Lu fzzz 86 -13.439158 1 Lu fxxy
91 -13.450800 1 Lu fyyy 93 -13.450704 1 Lu fyzz
Vector 130 Occ=0.000000D+00 E= 1.333972D+01
MO Center= -1.4D-01, 1.2D-10, 1.2D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.644183 1 Lu px 23 23.789427 1 Lu px
85 -19.506647 1 Lu fxxx 88 -19.474122 1 Lu fxyy
90 -19.474122 1 Lu fxzz 75 -14.021899 1 Lu fxxx
78 -14.037521 1 Lu fxyy 80 -14.037521 1 Lu fxzz
17 -10.978469 1 Lu px 26 6.526745 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009227D+01
MO Center= -1.4D-01, 5.3D-10, 5.2D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.325649 1 Lu s 7 32.072527 1 Lu s
41 -15.210307 1 Lu dxx 44 -15.230134 1 Lu dyy
46 -15.230134 1 Lu dzz 47 -15.094456 1 Lu dxx
50 -15.047729 1 Lu dyy 52 -15.047729 1 Lu dzz
6 -12.439904 1 Lu s 5 -11.174945 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.278781D+01
MO Center= 1.8D+00, 1.7D-12, 1.7D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.462651 2 F s 129 5.805593 2 F s
137 -3.374366 2 F dxx 140 -3.373751 2 F dyy
142 -3.373751 2 F dzz 133 -3.351526 2 F s
143 -2.787530 2 F dxx 146 -2.788545 2 F dyy
148 -2.788545 2 F dzz 121 -2.131609 2 F s
Vector 133 Occ=0.000000D+00 E= 2.506555D+01
MO Center= -1.4D-01, -1.6D-11, 1.8D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.938564 1 Lu py 22 -23.703627 1 Lu pz
24 11.479291 1 Lu py 25 -11.366631 1 Lu pz
76 -11.144030 1 Lu fxxy 81 -11.141635 1 Lu fyyy
83 -11.141652 1 Lu fyzz 77 11.034661 1 Lu fxxz
82 11.032306 1 Lu fyyz 84 11.032289 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.506555D+01
MO Center= -1.4D-01, -2.9D-10, -3.0D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.938564 1 Lu pz 21 23.703627 1 Lu py
25 11.479291 1 Lu pz 24 11.366631 1 Lu py
77 -11.144030 1 Lu fxxz 82 -11.141652 1 Lu fyyz
84 -11.141635 1 Lu fzzz 76 -11.034661 1 Lu fxxy
81 -11.032289 1 Lu fyyy 83 -11.032306 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.510521D+01
MO Center= -1.4D-01, 2.1D-11, 2.1D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.851304 1 Lu px 23 16.415680 1 Lu px
75 -15.759557 1 Lu fxxx 78 -15.768400 1 Lu fxyy
80 -15.768400 1 Lu fxzz 85 -15.040853 1 Lu fxxx
88 -15.023686 1 Lu fxyy 90 -15.023686 1 Lu fxzz
26 4.239948 1 Lu px 98 -4.179669 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.438151D+01
MO Center= -1.4D-01, -8.1D-10, -8.1D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.611199 1 Lu py 22 22.627333 1 Lu pz
76 -13.299178 1 Lu fxxy 77 -13.308667 1 Lu fxxz
81 -13.298327 1 Lu fyyy 82 -13.307820 1 Lu fyyz
83 -13.298332 1 Lu fyzz 84 -13.307816 1 Lu fzzz
18 12.557637 1 Lu py 19 12.566598 1 Lu pz
Vector 137 Occ=0.000000D+00 E= 6.438151D+01
MO Center= -1.4D-01, 5.7D-13, -1.6D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.627333 1 Lu py 22 -22.611199 1 Lu pz
76 -13.308667 1 Lu fxxy 77 13.299178 1 Lu fxxz
81 -13.307816 1 Lu fyyy 82 13.298331 1 Lu fyyz
83 -13.307820 1 Lu fyzz 84 13.298327 1 Lu fzzz
18 12.566598 1 Lu py 19 -12.557637 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.444035D+01
MO Center= -1.4D-01, -6.4D-11, -6.4D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.176230 1 Lu px 75 -18.911174 1 Lu fxxx
78 -18.915003 1 Lu fxyy 80 -18.915003 1 Lu fxzz
17 17.715589 1 Lu px 65 -17.100609 1 Lu fxxx
68 -17.099728 1 Lu fxyy 70 -17.099728 1 Lu fxzz
23 13.909835 1 Lu px 85 -13.126551 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.093714D+01
MO Center= -1.4D-01, 1.2D-10, 1.2D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.295981 1 Lu s 35 -8.058496 1 Lu dxx
38 -8.058363 1 Lu dyy 40 -8.058363 1 Lu dzz
8 3.418954 1 Lu s 5 2.681146 1 Lu s
2 -2.311410 1 Lu s 7 2.272108 1 Lu s
3 2.079320 1 Lu s 41 -1.833600 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.472727D+01
MO Center= 1.8D+00, 2.0D-14, 2.3D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.156156 2 F s 129 4.898893 2 F s
121 -4.190539 2 F s 133 -3.051061 2 F s
120 2.758349 2 F s 143 -2.120094 2 F dxx
146 -2.120770 2 F dyy 148 -2.120770 2 F dzz
137 -2.076544 2 F dxx 140 -2.075457 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032634D+02
MO Center= -1.4D-01, -8.6D-10, -8.6D-10, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.972675 1 Lu s 3 -11.333728 1 Lu s
7 10.723665 1 Lu s 5 -9.129840 1 Lu s
4 8.413625 1 Lu s 6 -7.582883 1 Lu s
2 6.420380 1 Lu s 41 -4.958391 1 Lu dxx
44 -4.964230 1 Lu dyy 46 -4.964230 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264266D+02
MO Center= -1.4D-01, 1.9D-09, 1.9D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.394876 1 Lu py 22 9.354590 1 Lu pz
15 5.133871 1 Lu py 16 5.111856 1 Lu pz
24 4.053183 1 Lu py 25 4.035802 1 Lu pz
76 -4.028643 1 Lu fxxy 77 -4.011368 1 Lu fxxz
81 -4.028336 1 Lu fyyy 82 -4.011063 1 Lu fyyz
Vector 143 Occ=0.000000D+00 E= 1.264266D+02
MO Center= -1.4D-01, -4.5D-12, 5.1D-12, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.354590 1 Lu py 22 -9.394876 1 Lu pz
15 5.111856 1 Lu py 16 -5.133871 1 Lu pz
24 4.035802 1 Lu py 25 -4.053183 1 Lu pz
76 -4.011368 1 Lu fxxy 77 4.028643 1 Lu fxxz
81 -4.011062 1 Lu fyyy 82 4.028337 1 Lu fyyz
Vector 144 Occ=0.000000D+00 E= 1.264498D+02
MO Center= -1.4D-01, -5.3D-11, -5.3D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.355335 1 Lu px 14 7.241616 1 Lu px
23 5.828872 1 Lu px 75 -5.737427 1 Lu fxxx
78 -5.739038 1 Lu fxyy 80 -5.739038 1 Lu fxzz
85 -5.436663 1 Lu fxxx 88 -5.432341 1 Lu fxyy
90 -5.432341 1 Lu fxzz 11 4.675192 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540550D+02
MO Center= -1.4D-01, 9.8D-11, 9.9D-11, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.308149 1 Lu s 3 18.949905 1 Lu s
35 -18.177799 1 Lu dxx 38 -18.177644 1 Lu dyy
40 -18.177644 1 Lu dzz 2 -14.812299 1 Lu s
4 -8.170255 1 Lu s 5 7.900999 1 Lu s
8 6.241513 1 Lu s 7 3.554294 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387671D+02
MO Center= -1.4D-01, -1.4D-10, -1.4D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.175628 1 Lu s 35 -86.255083 1 Lu dxx
38 -86.251885 1 Lu dyy 40 -86.251885 1 Lu dzz
8 60.571157 1 Lu s 7 41.501857 1 Lu s
2 -34.740490 1 Lu s 3 32.216284 1 Lu s
41 -27.927038 1 Lu dxx 44 -27.943694 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726560D+02
MO Center= -1.4D-01, -2.7D-11, -2.7D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.370572 1 Lu s 35 -66.661653 1 Lu dxx
38 -66.658740 1 Lu dyy 40 -66.658740 1 Lu dzz
8 52.279766 1 Lu s 7 36.669142 1 Lu s
41 -23.707145 1 Lu dxx 44 -23.722340 1 Lu dyy
46 -23.722340 1 Lu dzz 47 -16.128293 1 Lu dxx
Line search:
step= 1.00 grad=-2.4D-02 hess= 1.8D-02 energy= -1336.186982 mode=downhill
new step= 0.65 predicted energy= -1336.189152
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 Lu 71.0000 -0.11377592 0.00000000 -0.00000000
2 F 9.0000 1.75053717 0.00000000 -0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 181.3774014289
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
14.5069435591 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1878312061 1.97D-01 9.88D-02 323.9
2 -1336.1885238640 1.15D-02 1.86D-03 329.5
3 -1336.1885458850 1.84D-03 4.25D-04 340.1
4 -1336.1885463644 3.81D-04 1.26D-04 348.4
Total DFT energy = -1336.188546364356
One electron energy = -2595.681075322650
Coulomb energy = 1225.914494574205
Exchange-Corr. energy = -76.270250988332
Nuclear repulsion energy = 109.848285372421
Numeric. integr. density = 51.000001608105
Total iterative time = 26.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541716D+01
MO Center= 1.8D+00, -3.3D-14, -1.0D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550075 2 F s 121 0.467594 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953956D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020302 1 Lu s 5 -1.001791 1 Lu s
3 -0.598905 1 Lu s 6 -0.447546 1 Lu s
2 0.207787 1 Lu s 8 0.053414 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.295040D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324216 1 Lu pz
18 -0.269907 1 Lu py 19 0.262731 1 Lu pz
12 0.205372 1 Lu py 13 -0.199912 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.295040D+01
MO Center= -1.1D-01, 1.3D-09, 1.4D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324216 1 Lu py
19 -0.269907 1 Lu pz 18 -0.262731 1 Lu py
13 0.205372 1 Lu pz 12 0.199912 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294645D+01
MO Center= -1.1D-01, -2.8D-10, -2.8D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465242 1 Lu px 17 -0.376527 1 Lu px
11 0.286792 1 Lu px 20 0.032787 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.268205D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722923 1 Lu dyy 40 -0.722923 1 Lu dzz
44 0.199955 1 Lu dyy 46 -0.199955 1 Lu dzz
50 0.045391 1 Lu dyy 52 -0.045391 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.268205D+00
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445847 1 Lu dyz 45 0.399910 1 Lu dyz
51 0.090781 1 Lu dyz 109 -0.026763 1 Lu gxxyz
116 -0.025917 1 Lu gyyyz 118 -0.025917 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.265574D+00
MO Center= -1.1D-01, -3.2D-10, -3.2D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835426 1 Lu dxx 38 -0.417654 1 Lu dyy
40 -0.417654 1 Lu dzz 41 0.231501 1 Lu dxx
44 -0.113653 1 Lu dyy 46 -0.113653 1 Lu dzz
47 0.054315 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.265339D+00
MO Center= -1.1D-01, -2.2D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025710 1 Lu dxz 36 1.019558 1 Lu dxy
43 -0.283376 1 Lu dxz 42 0.281676 1 Lu dxy
49 -0.064194 1 Lu dxz 48 0.063809 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.265339D+00
MO Center= -1.1D-01, -1.7D-11, -1.4D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025710 1 Lu dxy 37 1.019558 1 Lu dxz
42 0.283376 1 Lu dxy 43 0.281676 1 Lu dxz
48 0.064194 1 Lu dxy 49 0.063809 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.850503D+00
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.778628 1 Lu s 8 -0.743668 1 Lu s
7 -0.593666 1 Lu s 4 -0.532108 1 Lu s
6 0.312427 1 Lu s 3 0.277665 1 Lu s
2 -0.086832 1 Lu s 108 0.047287 1 Lu gxxyy
110 0.047287 1 Lu gxxzz 117 0.047420 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.666085D+00
MO Center= 2.2D-01, -2.7D-11, -3.6D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446480 1 Lu px 20 0.403611 1 Lu px
14 0.314355 1 Lu px 125 0.225584 2 F s
129 0.155868 2 F s 11 0.154917 1 Lu px
17 -0.099109 1 Lu px 121 -0.076326 2 F s
95 0.069080 1 Lu fxxx 26 0.063515 1 Lu px
Vector 13 Occ=1.000000D+00 E=-1.632469D+00
MO Center= -1.2D-01, -1.6D-09, -1.6D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371454 1 Lu pz 24 0.363760 1 Lu py
22 0.315263 1 Lu pz 21 0.308733 1 Lu py
16 0.254542 1 Lu pz 15 0.249269 1 Lu py
13 0.125304 1 Lu pz 12 0.122709 1 Lu py
28 0.079610 1 Lu pz 19 -0.078926 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.632469D+00
MO Center= -1.2D-01, -8.5D-11, -5.7D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.371454 1 Lu py 25 -0.363760 1 Lu pz
21 0.315263 1 Lu py 22 -0.308733 1 Lu pz
15 0.254542 1 Lu py 16 -0.249269 1 Lu pz
12 0.125304 1 Lu py 13 -0.122709 1 Lu pz
27 0.079610 1 Lu py 18 -0.078926 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.443570D+00
MO Center= 1.4D+00, 7.9D-11, 7.7D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533455 2 F s 129 0.427400 2 F s
23 -0.227255 1 Lu px 20 -0.204855 1 Lu px
121 -0.179387 2 F s 14 -0.169210 1 Lu px
120 -0.116929 2 F s 11 -0.082923 1 Lu px
88 -0.059476 1 Lu fxyy 90 -0.059476 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521242D-01
MO Center= -1.1D-01, 4.7D-10, 4.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218789 1 Lu fyzz 72 1.055722 1 Lu fyyz
83 0.560261 1 Lu fyzz 82 0.485301 1 Lu fyyz
71 -0.406420 1 Lu fyyy 93 0.402097 1 Lu fyzz
74 -0.352043 1 Lu fzzz 92 0.348299 1 Lu fyyz
81 -0.186787 1 Lu fyyy 84 -0.161796 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.521242D-01
MO Center= -1.1D-01, 6.4D-10, 6.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218789 1 Lu fyyz 73 -1.055722 1 Lu fyzz
82 0.560261 1 Lu fyyz 83 -0.485301 1 Lu fyzz
74 -0.406420 1 Lu fzzz 92 0.402097 1 Lu fyyz
71 0.352043 1 Lu fyyy 93 -0.348299 1 Lu fyzz
84 -0.186788 1 Lu fzzz 81 0.161796 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.489835D-01
MO Center= -1.1D-01, -1.2D-10, -1.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634574 1 Lu fxyz 79 1.211631 1 Lu fxyz
89 0.865138 1 Lu fxyz 99 0.325586 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.489785D-01
MO Center= -1.1D-01, -3.3D-10, -3.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317288 1 Lu fxyy 70 -1.317289 1 Lu fxzz
78 0.605820 1 Lu fxyy 80 -0.605820 1 Lu fxzz
88 0.432566 1 Lu fxyy 90 -0.432566 1 Lu fxzz
98 0.162783 1 Lu fxyy 100 -0.162783 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481301D-01
MO Center= -1.1D-01, -3.6D-11, -2.4D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.202566 1 Lu fxxy 67 -1.145805 1 Lu fxxz
76 0.551973 1 Lu fxxy 77 -0.525920 1 Lu fxxz
86 0.394857 1 Lu fxxy 87 -0.376220 1 Lu fxxz
71 -0.300740 1 Lu fyyy 73 -0.301338 1 Lu fyzz
72 0.287115 1 Lu fyyz 74 0.286545 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481301D-01
MO Center= -1.1D-01, 1.9D-08, 2.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202566 1 Lu fxxz 66 1.145805 1 Lu fxxy
77 0.551973 1 Lu fxxz 76 0.525920 1 Lu fxxy
87 0.394857 1 Lu fxxz 86 0.376220 1 Lu fxxy
72 -0.301337 1 Lu fyyz 74 -0.300740 1 Lu fzzz
71 -0.286545 1 Lu fyyy 73 -0.287114 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.479497D-01
MO Center= -8.4D-02, -1.9D-08, -2.0D-08, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011209 1 Lu fxyy 70 1.011209 1 Lu fxzz
65 -0.675209 1 Lu fxxx 78 0.461004 1 Lu fxyy
80 0.461004 1 Lu fxzz 88 0.326276 1 Lu fxyy
90 0.326276 1 Lu fxzz 75 -0.314343 1 Lu fxxx
85 -0.227551 1 Lu fxxx 98 0.116079 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.174242D-01
MO Center= 1.6D+00, 6.7D-10, 6.7D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433812 2 F px 130 0.358262 2 F px
122 0.296368 2 F px 53 -0.144768 1 Lu dxx
68 -0.130693 1 Lu fxyy 70 -0.130693 1 Lu fxzz
23 0.090458 1 Lu px 5 -0.086906 1 Lu s
65 0.086473 1 Lu fxxx 9 -0.084312 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.037495D-01
MO Center= 1.6D+00, 5.0D-11, 4.5D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307853 2 F py 128 -0.306101 2 F pz
131 0.283795 2 F py 132 -0.282180 2 F pz
123 0.212273 2 F py 124 -0.211066 2 F pz
54 0.124703 1 Lu dxy 55 -0.123993 1 Lu dxz
66 -0.099522 1 Lu fxxy 67 0.098956 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.037495D-01
MO Center= 1.6D+00, -4.2D-10, -4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.307853 2 F pz 127 0.306101 2 F py
132 0.283795 2 F pz 131 0.282180 2 F py
124 0.212273 2 F pz 123 0.211066 2 F py
55 0.124703 1 Lu dxz 54 0.123993 1 Lu dxy
67 -0.099522 1 Lu fxxz 66 -0.098956 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.549394D-01
MO Center= -4.3D-01, 6.0D-09, 6.5D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884296 1 Lu s 8 -0.564203 1 Lu s
7 -0.394519 1 Lu s 5 0.233291 1 Lu s
6 0.196349 1 Lu s 29 -0.178527 1 Lu px
56 0.157646 1 Lu dyy 58 0.157646 1 Lu dzz
4 -0.150020 1 Lu s 10 0.136224 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389722D-01
MO Center= -1.2D-01, -4.2D-09, -4.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477352 1 Lu dyy 58 -0.477352 1 Lu dzz
62 0.298257 1 Lu dyy 64 -0.298257 1 Lu dzz
50 0.256991 1 Lu dyy 52 -0.256991 1 Lu dzz
38 -0.199174 1 Lu dyy 40 0.199174 1 Lu dzz
44 0.070894 1 Lu dyy 46 -0.070894 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389677D-01
MO Center= -1.2D-01, -1.7D-08, -1.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954551 1 Lu dyz 63 0.596586 1 Lu dyz
51 0.513945 1 Lu dyz 39 -0.398361 1 Lu dyz
45 0.141816 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294419D-01
MO Center= -7.6D-01, -1.0D-08, 1.4D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.664644 1 Lu dxy 60 0.524060 1 Lu dxy
27 -0.406980 1 Lu py 30 -0.387336 1 Lu py
48 0.345335 1 Lu dxy 36 -0.268549 1 Lu dxy
33 -0.219440 1 Lu py 101 0.184182 1 Lu fyyy
103 0.184193 1 Lu fyzz 24 0.179810 1 Lu py
Vector 30 Occ=0.000000D+00 E=-2.294419D-01
MO Center= -7.6D-01, 1.2D-08, -1.3D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.664644 1 Lu dxz 61 0.524060 1 Lu dxz
28 -0.406980 1 Lu pz 31 -0.387336 1 Lu pz
49 0.345335 1 Lu dxz 37 -0.268549 1 Lu dxz
34 -0.219440 1 Lu pz 102 0.184193 1 Lu fyyz
104 0.184182 1 Lu fzzz 25 0.179810 1 Lu pz
Vector 31 Occ=0.000000D+00 E=-2.176338D-01
MO Center= -1.0D+00, 3.3D-09, 3.2D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.441072 1 Lu px 53 -0.325522 1 Lu dxx
59 -0.312088 1 Lu dxx 29 0.303617 1 Lu px
32 0.238582 1 Lu px 56 0.229711 1 Lu dyy
58 0.229711 1 Lu dzz 10 -0.219558 1 Lu s
23 -0.211122 1 Lu px 62 0.210360 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675392D-01
MO Center= 3.6D-01, 6.7D-09, 6.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.499930 1 Lu dxz 54 0.496878 1 Lu dxy
61 0.345346 1 Lu dxz 60 0.343237 1 Lu dxy
28 0.322557 1 Lu pz 27 0.320587 1 Lu py
34 0.315298 1 Lu pz 33 0.313373 1 Lu py
31 0.268403 1 Lu pz 49 0.269707 1 Lu dxz
Vector 33 Occ=0.000000D+00 E=-1.675392D-01
MO Center= 3.6D-01, 1.0D-09, 1.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.499930 1 Lu dxy 55 -0.496878 1 Lu dxz
60 0.345346 1 Lu dxy 61 -0.343237 1 Lu dxz
27 0.322557 1 Lu py 28 -0.320587 1 Lu pz
33 0.315298 1 Lu py 34 -0.313373 1 Lu pz
30 0.268403 1 Lu py 48 0.269707 1 Lu dxy
Vector 34 Occ=0.000000D+00 E=-1.045492D-01
MO Center= 6.7D-02, -2.1D-09, -2.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.205658 1 Lu s 62 -1.324060 1 Lu dyy
64 -1.324060 1 Lu dzz 59 -1.311691 1 Lu dxx
56 -0.616084 1 Lu dyy 58 -0.616084 1 Lu dzz
53 -0.502785 1 Lu dxx 29 0.225901 1 Lu px
50 -0.187871 1 Lu dyy 52 -0.187871 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.398677D-02
MO Center= -3.3D-01, -9.0D-10, -9.9D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383742 1 Lu px 26 0.932249 1 Lu px
59 0.783492 1 Lu dxx 10 -0.776493 1 Lu s
29 -0.669458 1 Lu px 53 0.522431 1 Lu dxx
95 -0.456753 1 Lu fxxx 98 -0.401902 1 Lu fxyy
100 -0.401902 1 Lu fxzz 133 -0.392308 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379446D-02
MO Center= -5.9D-02, 4.7D-09, 4.8D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.347510 1 Lu pz 30 1.318812 1 Lu py
34 -1.115662 1 Lu pz 33 -1.091901 1 Lu py
28 -1.041667 1 Lu pz 27 -1.019483 1 Lu py
102 0.480912 1 Lu fyyz 104 0.480918 1 Lu fzzz
101 0.470675 1 Lu fyyy 103 0.470670 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379446D-02
MO Center= -5.9D-02, -7.6D-10, -3.2D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.347510 1 Lu py 31 -1.318812 1 Lu pz
33 -1.115662 1 Lu py 34 1.091901 1 Lu pz
27 -1.041667 1 Lu py 28 1.019483 1 Lu pz
101 0.480918 1 Lu fyyy 103 0.480912 1 Lu fyzz
102 -0.470670 1 Lu fyyz 104 -0.470675 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.181712D-03
MO Center= -1.5D-01, 1.4D-09, 1.5D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.354134 1 Lu px 133 -4.280041 2 F s
9 3.845065 1 Lu s 59 2.149629 1 Lu dxx
134 1.561509 2 F px 26 -1.108844 1 Lu px
10 -1.010271 1 Lu s 32 -0.977009 1 Lu px
98 0.530108 1 Lu fxyy 100 0.530108 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.908060D-02
MO Center= -1.1D-01, 1.7D-08, 1.7D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867363 1 Lu dyz 57 -1.015354 1 Lu dyz
51 -0.472933 1 Lu dyz 39 0.325876 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043702 1 Lu gxxyz
116 0.034066 1 Lu gyyyz 118 0.034066 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.911808D-02
MO Center= -1.1D-01, 5.4D-09, 5.7D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933680 1 Lu dyy 64 -0.933680 1 Lu dzz
56 -0.507657 1 Lu dyy 58 0.507657 1 Lu dzz
50 -0.236485 1 Lu dyy 52 0.236485 1 Lu dzz
38 0.162939 1 Lu dyy 40 -0.162939 1 Lu dzz
44 -0.060032 1 Lu dyy 46 0.060032 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.000924D-02
MO Center= -2.2D-01, -2.1D-08, -2.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.472046 1 Lu dxz 60 1.452902 1 Lu dxy
55 -0.710439 1 Lu dxz 54 -0.701199 1 Lu dxy
49 -0.304475 1 Lu dxz 48 -0.300515 1 Lu dxy
37 0.209960 1 Lu dxz 36 0.207229 1 Lu dxy
31 0.137355 1 Lu pz 30 0.135569 1 Lu py
Vector 42 Occ=0.000000D+00 E= 6.000924D-02
MO Center= -2.2D-01, -5.7D-09, -5.9D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.472046 1 Lu dxy 61 -1.452902 1 Lu dxz
54 -0.710439 1 Lu dxy 55 0.701199 1 Lu dxz
48 -0.304475 1 Lu dxy 49 0.300515 1 Lu dxz
36 0.209960 1 Lu dxy 37 -0.207229 1 Lu dxz
30 0.137355 1 Lu py 31 -0.135569 1 Lu pz
Vector 43 Occ=0.000000D+00 E= 6.759877D-02
MO Center= 5.3D-01, -3.4D-09, -3.5D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.384888 1 Lu s 133 -2.090335 2 F s
10 1.858316 1 Lu s 62 -1.670129 1 Lu dyy
64 -1.670129 1 Lu dzz 53 -1.240199 1 Lu dxx
134 0.928349 2 F px 26 0.854606 1 Lu px
129 0.694184 2 F s 47 -0.575345 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294865D-01
MO Center= -9.5D-01, 2.8D-09, 2.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529601 1 Lu s 10 4.177463 1 Lu s
59 -3.816012 1 Lu dxx 62 -2.801554 1 Lu dyy
64 -2.801554 1 Lu dzz 56 -1.582471 1 Lu dyy
58 -1.582471 1 Lu dzz 133 1.420404 2 F s
53 -1.062248 1 Lu dxx 50 -0.781263 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542279D-01
MO Center= 2.2D+00, 9.8D-10, 9.3D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.835453 1 Lu s 134 -1.797404 2 F px
62 -0.930913 1 Lu dyy 64 -0.930913 1 Lu dzz
133 -0.906609 2 F s 26 -0.883929 1 Lu px
32 0.692013 1 Lu px 130 0.526928 2 F px
95 0.390056 1 Lu fxxx 98 0.387247 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743390D-01
MO Center= 1.7D+00, 7.3D-10, 7.4D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.599963 2 F pz 135 1.564797 2 F py
61 -1.385832 1 Lu dxz 60 -1.355372 1 Lu dxy
31 -0.616093 1 Lu pz 30 -0.602552 1 Lu py
132 -0.398833 2 F pz 131 -0.390067 2 F py
34 -0.194841 1 Lu pz 33 -0.190558 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.743390D-01
MO Center= 1.7D+00, 6.4D-11, 9.1D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.599963 2 F py 136 -1.564797 2 F pz
60 -1.385832 1 Lu dxy 61 1.355372 1 Lu dxz
30 -0.616093 1 Lu py 31 0.602552 1 Lu pz
131 -0.398833 2 F py 132 0.390067 2 F pz
33 -0.194841 1 Lu py 34 0.190558 1 Lu pz
Vector 48 Occ=0.000000D+00 E= 3.367174D-01
MO Center= 1.0D+00, -5.5D-10, -5.8D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.333677 2 F s 9 -9.738926 1 Lu s
29 -7.533421 1 Lu px 134 -4.667228 2 F px
129 -3.385086 2 F s 59 -2.824285 1 Lu dxx
10 0.691187 1 Lu s 62 0.685246 1 Lu dyy
64 0.685246 1 Lu dzz 56 0.520411 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802837D-01
MO Center= -1.1D-01, 4.7D-09, 4.7D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.183601 1 Lu py 28 5.741973 1 Lu pz
101 -2.389412 1 Lu fyyy 103 -2.389411 1 Lu fyzz
96 -2.355046 1 Lu fxxy 30 -2.324639 1 Lu py
102 -2.218762 1 Lu fyyz 104 -2.218762 1 Lu fzzz
97 -2.186850 1 Lu fxxz 31 -2.158615 1 Lu pz
Vector 50 Occ=0.000000D+00 E= 3.802837D-01
MO Center= -1.1D-01, 6.8D-10, 8.7D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -6.183601 1 Lu pz 27 5.741973 1 Lu py
102 2.389411 1 Lu fyyz 104 2.389412 1 Lu fzzz
97 2.355046 1 Lu fxxz 31 2.324639 1 Lu pz
101 -2.218762 1 Lu fyyy 103 -2.218762 1 Lu fyzz
96 -2.186850 1 Lu fxxy 30 -2.158615 1 Lu py
Vector 51 Occ=0.000000D+00 E= 4.343108D-01
MO Center= 1.6D-01, -1.3D-09, -1.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.643066 1 Lu px 95 -3.789179 1 Lu fxxx
29 -3.748284 1 Lu px 98 -3.603435 1 Lu fxyy
100 -3.603435 1 Lu fxzz 9 2.960312 1 Lu s
59 -1.704503 1 Lu dxx 88 -1.501334 1 Lu fxyy
90 -1.501334 1 Lu fxzz 85 -1.477441 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 5.694575D-01
MO Center= -1.8D-01, 2.0D-09, 2.0D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.957814 1 Lu s 53 -4.661191 1 Lu dxx
56 -4.461610 1 Lu dyy 58 -4.461610 1 Lu dzz
62 -4.111748 1 Lu dyy 64 -4.111748 1 Lu dzz
59 -3.869312 1 Lu dxx 10 3.727053 1 Lu s
26 -1.429814 1 Lu px 47 -1.415909 1 Lu dxx
Vector 53 Occ=0.000000D+00 E= 7.678494D-01
MO Center= -1.1D-01, 1.5D-10, 7.6D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.638258 1 Lu dyy 58 -1.638258 1 Lu dzz
115 -0.767201 1 Lu gyyyy 119 0.767201 1 Lu gzzzz
108 -0.748910 1 Lu gxxyy 110 0.748910 1 Lu gxxzz
62 -0.584680 1 Lu dyy 64 0.584680 1 Lu dzz
38 0.288822 1 Lu dyy 40 -0.288822 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.679407D-01
MO Center= -1.1D-01, -2.5D-10, -2.3D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.276271 1 Lu dyz 116 -1.533874 1 Lu gyyyz
118 -1.533874 1 Lu gyzzz 109 -1.497454 1 Lu gxxyz
63 -1.169259 1 Lu dyz 39 0.577659 1 Lu dyz
45 -0.564840 1 Lu dyz 51 -0.519375 1 Lu dyz
147 0.029206 2 F dyz 99 0.027031 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.794798D-01
MO Center= -2.9D-01, -3.4D-09, -3.5D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.451959 1 Lu s 53 2.234598 1 Lu dxx
26 1.827148 1 Lu px 56 -1.234643 1 Lu dyy
58 -1.234643 1 Lu dzz 129 -1.134783 2 F s
59 -0.937182 1 Lu dxx 133 -0.929548 2 F s
134 0.894856 2 F px 105 -0.847632 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 7.849537D-01
MO Center= -2.6D-01, -7.2D-09, -7.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.324386 1 Lu dxz 54 2.298861 1 Lu dxy
107 -1.080386 1 Lu gxxxz 112 -1.074966 1 Lu gxyyz
114 -1.074952 1 Lu gxzzz 106 -1.068522 1 Lu gxxxy
111 -1.063148 1 Lu gxyyy 113 -1.063162 1 Lu gxyzz
61 -0.984302 1 Lu dxz 60 -0.973493 1 Lu dxy
Vector 57 Occ=0.000000D+00 E= 7.849537D-01
MO Center= -2.6D-01, -2.8D-09, -2.8D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.324386 1 Lu dxy 55 -2.298861 1 Lu dxz
106 -1.080386 1 Lu gxxxy 111 -1.074952 1 Lu gxyyy
113 -1.074966 1 Lu gxyzz 107 1.068522 1 Lu gxxxz
112 1.063162 1 Lu gxyyz 114 1.063148 1 Lu gxzzz
60 -0.984302 1 Lu dxy 61 0.973493 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 8.084932D-01
MO Center= -9.4D-02, 3.3D-09, 3.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.072253 1 Lu fxyz 69 -0.837252 1 Lu fxyz
89 -0.625073 1 Lu fxyz 147 0.134229 2 F dyz
79 -0.088821 1 Lu fxyz 57 -0.039114 1 Lu dyz
Vector 59 Occ=0.000000D+00 E= 8.085009D-01
MO Center= -9.4D-02, 2.5D-09, 2.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.036142 1 Lu fxyy 100 -2.036142 1 Lu fxzz
68 -0.418609 1 Lu fxyy 70 0.418609 1 Lu fxzz
88 -0.312579 1 Lu fxyy 90 0.312579 1 Lu fxzz
146 0.067104 2 F dyy 148 -0.067104 2 F dzz
78 -0.044388 1 Lu fxyy 80 0.044388 1 Lu fxzz
Vector 60 Occ=0.000000D+00 E= 8.171416D-01
MO Center= -1.2D-01, -7.7D-11, -2.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.915046 1 Lu fyzz 102 1.625824 1 Lu fyyz
101 -0.636548 1 Lu fyyy 104 -0.540413 1 Lu fzzz
73 -0.395520 1 Lu fyzz 72 -0.335786 1 Lu fyyz
93 -0.284921 1 Lu fyzz 92 -0.241890 1 Lu fyyz
71 0.131806 1 Lu fyyy 74 0.111900 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 8.171416D-01
MO Center= -1.2D-01, -2.3D-11, 2.3D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.915046 1 Lu fyyz 103 -1.625824 1 Lu fyzz
104 -0.636549 1 Lu fzzz 101 0.540413 1 Lu fyyy
72 -0.395520 1 Lu fyyz 73 0.335786 1 Lu fyzz
92 -0.284921 1 Lu fyyz 93 0.241890 1 Lu fyzz
74 0.131806 1 Lu fzzz 71 -0.111900 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 8.556357D-01
MO Center= 2.0D-01, 2.8D-09, 2.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.901853 1 Lu fxxz 96 1.891864 1 Lu fxxy
28 -0.481103 1 Lu pz 27 -0.478577 1 Lu py
67 -0.355813 1 Lu fxxz 66 -0.353945 1 Lu fxxy
55 0.337462 1 Lu dxz 54 0.335689 1 Lu dxy
136 -0.300507 2 F pz 135 -0.298928 2 F py
Vector 63 Occ=0.000000D+00 E= 8.556357D-01
MO Center= 2.0D-01, -2.6D-10, -2.8D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.901853 1 Lu fxxy 97 -1.891864 1 Lu fxxz
27 -0.481103 1 Lu py 28 0.478577 1 Lu pz
66 -0.355813 1 Lu fxxy 67 0.353945 1 Lu fxxz
54 0.337461 1 Lu dxy 55 -0.335689 1 Lu dxz
135 -0.300507 2 F py 136 0.298928 2 F pz
Vector 64 Occ=0.000000D+00 E= 1.178009D+00
MO Center= 1.6D+00, 1.3D-09, 1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.717377 2 F s 9 -4.202168 1 Lu s
129 -3.134070 2 F s 29 -2.942723 1 Lu px
95 -2.491415 1 Lu fxxx 23 1.949883 1 Lu px
26 1.855698 1 Lu px 130 -1.636885 2 F px
125 1.176715 2 F s 88 -1.152971 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.270454D+00
MO Center= 9.7D-01, -8.4D-11, -8.6D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.388294 1 Lu s 133 -3.282500 2 F s
26 2.731155 1 Lu px 98 -2.362399 1 Lu fxyy
100 -2.362399 1 Lu fxzz 134 1.920732 2 F px
29 1.685982 1 Lu px 56 -1.123182 1 Lu dyy
58 -1.123182 1 Lu dzz 130 -1.113632 2 F px
Vector 66 Occ=0.000000D+00 E= 1.273077D+00
MO Center= 1.7D+00, -1.2D-10, -9.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.325750 1 Lu fxxz 132 1.310343 2 F pz
96 1.295403 1 Lu fxxy 131 -1.280349 2 F py
28 1.035878 1 Lu pz 27 -1.012167 1 Lu py
136 -0.878184 2 F pz 135 0.858082 2 F py
25 0.664639 1 Lu pz 24 -0.649425 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.273077D+00
MO Center= 1.7D+00, 1.4D-09, 1.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.325749 1 Lu fxxy 131 -1.310343 2 F py
97 1.295403 1 Lu fxxz 132 -1.280349 2 F pz
27 -1.035878 1 Lu py 28 -1.012166 1 Lu pz
135 0.878184 2 F py 136 0.858082 2 F pz
24 -0.664639 1 Lu py 25 -0.649425 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.317420D+00
MO Center= 5.3D-01, -3.9D-09, -3.9D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.427924 1 Lu px 95 -6.395074 1 Lu fxxx
98 -5.568639 1 Lu fxyy 100 -5.568639 1 Lu fxzz
133 -4.924051 2 F s 129 4.752552 2 F s
23 4.091165 1 Lu px 88 -2.887971 1 Lu fxyy
90 -2.887971 1 Lu fxzz 85 -2.819343 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.369784D+00
MO Center= -7.4D-02, 3.3D-09, 3.4D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.651022 1 Lu pz 27 9.456618 1 Lu py
102 -5.719762 1 Lu fyyz 104 -5.720032 1 Lu fzzz
101 -5.604811 1 Lu fyyy 103 -5.604546 1 Lu fyzz
97 -5.521390 1 Lu fxxz 96 -5.410170 1 Lu fxxy
25 3.191367 1 Lu pz 24 3.127082 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.369784D+00
MO Center= -7.4D-02, 1.8D-10, 2.0D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.651022 1 Lu py 28 -9.456618 1 Lu pz
101 -5.720032 1 Lu fyyy 103 -5.719762 1 Lu fyzz
102 5.604546 1 Lu fyyz 104 5.604811 1 Lu fzzz
96 -5.521390 1 Lu fxxy 97 5.410170 1 Lu fxxz
24 3.191367 1 Lu py 25 -3.127082 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.447250D+00
MO Center= 6.2D-01, -5.5D-10, -5.7D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.102148 1 Lu px 129 -7.127096 2 F s
98 -7.046778 1 Lu fxyy 100 -7.046778 1 Lu fxzz
133 6.012561 2 F s 95 -4.645386 1 Lu fxxx
29 -4.356372 1 Lu px 130 2.340921 2 F px
85 -2.171167 1 Lu fxxx 134 -2.018197 2 F px
Vector 72 Occ=0.000000D+00 E= 1.649299D+00
MO Center= -1.2D-01, -2.2D-10, -2.4D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.103427 1 Lu s 8 10.940172 1 Lu s
7 7.450860 1 Lu s 6 -7.367964 1 Lu s
47 -6.121273 1 Lu dxx 50 -6.070826 1 Lu dyy
52 -6.070826 1 Lu dzz 53 -6.080976 1 Lu dxx
56 -5.313548 1 Lu dyy 58 -5.313548 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.853983D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.752440 1 Lu gxxyz 147 1.646936 2 F dyz
99 -0.486817 1 Lu fxyz 116 -0.269575 1 Lu gyyyz
118 -0.269575 1 Lu gyzzz 69 0.152418 1 Lu fxyz
57 -0.151487 1 Lu dyz 89 -0.131402 1 Lu fxyz
51 0.065903 1 Lu dyz 79 0.064971 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.853986D+00
MO Center= 1.5D+00, -3.1D-11, -2.9D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.876149 1 Lu gxxyy 110 -0.876149 1 Lu gxxzz
146 0.823477 2 F dyy 148 -0.823477 2 F dzz
98 -0.243387 1 Lu fxyy 100 0.243387 1 Lu fxzz
115 -0.134735 1 Lu gyyyy 119 0.134735 1 Lu gzzzz
68 0.076211 1 Lu fxyy 70 -0.076211 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.920684D+00
MO Center= 8.5D-01, 2.6D-10, 2.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.541733 1 Lu gxxxz 106 1.508041 1 Lu gxxxy
145 -0.978091 2 F dxz 144 -0.956717 2 F dxy
97 -0.663651 1 Lu fxxz 96 -0.649148 1 Lu fxxy
55 -0.556819 1 Lu dxz 112 -0.551865 1 Lu gxyyz
114 -0.551947 1 Lu gxzzz 54 -0.544650 1 Lu dxy
Vector 76 Occ=0.000000D+00 E= 1.920684D+00
MO Center= 8.5D-01, 1.8D-12, -1.7D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.541733 1 Lu gxxxy 107 -1.508041 1 Lu gxxxz
144 -0.978091 2 F dxy 145 0.956717 2 F dxz
96 -0.663651 1 Lu fxxy 97 0.649148 1 Lu fxxz
54 -0.556819 1 Lu dxy 111 -0.551947 1 Lu gxyyy
113 -0.551865 1 Lu gxyzz 55 0.544650 1 Lu dxz
Vector 77 Occ=0.000000D+00 E= 2.265968D+00
MO Center= 3.9D-01, 1.5D-10, 1.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.717729 1 Lu px 95 -2.966077 1 Lu fxxx
8 -2.890177 1 Lu s 26 2.839070 1 Lu px
9 -2.631095 1 Lu s 108 -2.305569 1 Lu gxxyy
110 -2.305569 1 Lu gxxzz 88 -2.206719 1 Lu fxyy
90 -2.206719 1 Lu fxzz 98 -2.041270 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.304436D+00
MO Center= -1.1D-01, 2.1D-10, 2.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409274 1 Lu gyyzz 115 -0.753399 1 Lu gyyyy
119 -0.753399 1 Lu gzzzz 7 -0.218052 1 Lu s
8 0.217251 1 Lu s 6 0.050849 1 Lu s
47 -0.029847 1 Lu dxx 108 -0.029939 1 Lu gxxyy
110 -0.029939 1 Lu gxxzz 50 -0.028593 1 Lu dyy
Vector 79 Occ=0.000000D+00 E= 2.304458D+00
MO Center= -1.1D-01, 2.2D-10, 2.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.311575D+00
MO Center= -1.1D-01, 1.1D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.616670 1 Lu gxyyz 113 -4.249108 1 Lu gxyzz
114 -1.539368 1 Lu gxzzz 111 1.416809 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.311575D+00
MO Center= -1.1D-01, 1.1D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.616670 1 Lu gxyzz 112 4.249108 1 Lu gxyyz
111 -1.539368 1 Lu gxyyy 114 -1.416809 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.368191D+00
MO Center= 6.4D-02, 1.4D-10, 1.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.537903 1 Lu gxxyz 116 -1.031919 1 Lu gyyyz
118 -1.031919 1 Lu gyzzz 147 -0.529662 2 F dyz
99 0.122653 1 Lu fxyz 89 0.102128 1 Lu fxyz
51 -0.063697 1 Lu dyz 69 -0.063478 1 Lu fxyz
79 -0.033259 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.368261D+00
MO Center= 6.4D-02, 9.2D-11, 9.6D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.269049 1 Lu gxxyy 110 -3.269049 1 Lu gxxzz
115 -0.515896 1 Lu gyyyy 119 0.515896 1 Lu gzzzz
146 -0.264807 2 F dyy 148 0.264807 2 F dzz
98 0.061434 1 Lu fxyy 100 -0.061434 1 Lu fxzz
88 0.050894 1 Lu fxyy 90 -0.050894 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.709859D+00
MO Center= 4.1D-01, 7.7D-10, 7.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.614613 1 Lu gxyyz 114 2.614091 1 Lu gxzzz
111 2.566707 1 Lu gxyyy 113 2.567219 1 Lu gxyzz
55 -1.162932 1 Lu dxz 54 -1.141852 1 Lu dxy
49 -0.916954 1 Lu dxz 48 -0.900333 1 Lu dxy
145 -0.769704 2 F dxz 144 -0.755752 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.709859D+00
MO Center= 4.1D-01, 1.9D-10, 1.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.614091 1 Lu gxyyy 113 2.614613 1 Lu gxyzz
112 -2.567219 1 Lu gxyyz 114 -2.566707 1 Lu gxzzz
54 -1.162932 1 Lu dxy 55 1.141852 1 Lu dxz
48 -0.916954 1 Lu dxy 49 0.900333 1 Lu dxz
144 -0.769704 2 F dxy 145 0.755752 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.732245D+00
MO Center= 9.1D-03, -8.5D-11, -8.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.943181 1 Lu gxxyy 110 2.943181 1 Lu gxxzz
23 2.598377 1 Lu px 53 -2.519858 1 Lu dxx
117 -2.428792 1 Lu gyyzz 129 1.815841 2 F s
47 -1.717669 1 Lu dxx 105 1.391060 1 Lu gxxxx
115 -1.214268 1 Lu gyyyy 119 -1.214268 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.764893D+00
MO Center= -1.1D-01, 1.7D-10, 1.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.189037 1 Lu gyyyy 119 -2.189037 1 Lu gzzzz
108 2.149954 1 Lu gxxyy 110 -2.149954 1 Lu gxxzz
50 -1.900669 1 Lu dyy 52 1.900669 1 Lu dzz
56 -1.345874 1 Lu dyy 58 1.345874 1 Lu dzz
38 0.354759 1 Lu dyy 40 -0.354759 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.765128D+00
MO Center= -1.1D-01, -2.2D-10, -2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.378054 1 Lu gyyyz 118 4.378054 1 Lu gyzzz
109 4.299977 1 Lu gxxyz 51 -3.801073 1 Lu dyz
57 -2.692000 1 Lu dyz 39 0.709519 1 Lu dyz
63 0.584999 1 Lu dyz 45 0.184698 1 Lu dyz
147 0.055347 2 F dyz 89 -0.038306 1 Lu fxyz
Vector 89 Occ=0.000000D+00 E= 2.788046D+00
MO Center= 4.0D-02, -3.0D-10, -3.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.427373 1 Lu gxxxy 107 3.422573 1 Lu gxxxz
48 -2.531303 1 Lu dxy 49 -2.527758 1 Lu dxz
111 2.456240 1 Lu gxyyy 112 2.453010 1 Lu gxyyz
113 2.456450 1 Lu gxyzz 114 2.452800 1 Lu gxzzz
54 -1.660272 1 Lu dxy 55 -1.657947 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.788046D+00
MO Center= 4.0D-02, -4.3D-11, -3.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.422573 1 Lu gxxxy 107 -3.427373 1 Lu gxxxz
48 -2.527758 1 Lu dxy 49 2.531303 1 Lu dxz
111 2.452800 1 Lu gxyyy 112 -2.456450 1 Lu gxyyz
113 2.453010 1 Lu gxyzz 114 -2.456240 1 Lu gxzzz
54 -1.657947 1 Lu dxy 55 1.660272 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.293306D+00
MO Center= -1.2D-01, 2.1D-09, 2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.749081 1 Lu pz 24 13.228567 1 Lu py
28 9.053482 1 Lu pz 27 8.710734 1 Lu py
102 -7.292122 1 Lu fyyz 104 -7.291387 1 Lu fzzz
87 -7.216747 1 Lu fxxz 97 -7.224856 1 Lu fxxz
92 -7.068059 1 Lu fyyz 94 -7.069722 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.293306D+00
MO Center= -1.2D-01, 4.8D-11, 6.0D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.749081 1 Lu py 25 -13.228567 1 Lu pz
27 9.053482 1 Lu py 28 -8.710734 1 Lu pz
101 -7.291387 1 Lu fyyy 103 -7.292122 1 Lu fyzz
86 -7.216747 1 Lu fxxy 96 -7.224856 1 Lu fxxy
91 -7.069722 1 Lu fyyy 93 -7.068059 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.339482D+00
MO Center= -1.8D-01, -1.4D-09, -1.4D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.170220 1 Lu px 26 13.278347 1 Lu px
98 -10.443451 1 Lu fxyy 100 -10.443451 1 Lu fxzz
95 -10.362077 1 Lu fxxx 85 -9.944783 1 Lu fxxx
88 -9.961733 1 Lu fxyy 90 -9.961733 1 Lu fxzz
75 -3.238079 1 Lu fxxx 78 -3.233114 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.426802D+00
MO Center= 8.7D-01, 1.9D-09, 2.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.513708 2 F s 9 3.417124 1 Lu s
133 -3.152626 2 F s 105 -1.971117 1 Lu gxxxx
130 -1.779615 2 F px 95 -1.656710 1 Lu fxxx
23 1.567438 1 Lu px 117 1.520104 1 Lu gyyzz
29 1.511234 1 Lu px 50 -1.447518 1 Lu dyy
Vector 95 Occ=0.000000D+00 E= 3.479805D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.669628 1 Lu fyzz 92 1.821484 1 Lu fyyz
103 -1.352048 1 Lu fyzz 102 -0.922501 1 Lu fyyz
91 -0.883817 1 Lu fyyy 73 -0.812676 1 Lu fyzz
94 -0.603027 1 Lu fzzz 83 -0.568358 1 Lu fyzz
72 -0.554487 1 Lu fyyz 101 0.456859 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.479805D+00
MO Center= -1.1D-01, -2.5D-10, -2.8D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.669628 1 Lu fyyz 93 -1.821484 1 Lu fyzz
102 -1.352048 1 Lu fyyz 103 0.922501 1 Lu fyzz
94 -0.883817 1 Lu fzzz 72 -0.812676 1 Lu fyyz
91 0.603027 1 Lu fyyy 82 -0.568358 1 Lu fyyz
73 0.554487 1 Lu fyzz 104 0.456859 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.497375D+00
MO Center= -1.1D-01, -3.5D-10, -3.5D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.265170 1 Lu fxyz 99 -2.705425 1 Lu fxyz
69 -1.605174 1 Lu fxyz 79 -1.117576 1 Lu fxyz
147 0.140647 2 F dyz 109 -0.060405 1 Lu gxxyz
116 0.054382 1 Lu gyyyz 118 0.054382 1 Lu gyzzz
57 -0.036300 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.497397D+00
MO Center= -1.1D-01, 7.7D-11, 8.0D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632568 1 Lu fxyy 90 -2.632568 1 Lu fxzz
98 -1.352676 1 Lu fxyy 100 1.352676 1 Lu fxzz
68 -0.802605 1 Lu fxyy 70 0.802605 1 Lu fxzz
78 -0.558767 1 Lu fxyy 80 0.558767 1 Lu fxzz
146 0.070315 2 F dyy 148 -0.070315 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.657512D+00
MO Center= -5.7D-02, -1.6D-09, -1.6D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.040592 1 Lu fxxz 86 2.029496 1 Lu fxxy
97 -1.792097 1 Lu fxxz 96 -1.782353 1 Lu fxxy
92 -0.934255 1 Lu fyyz 94 -0.934454 1 Lu fzzz
91 -0.929373 1 Lu fyyy 93 -0.929175 1 Lu fyzz
25 0.711818 1 Lu pz 24 0.707948 1 Lu py
Vector 100 Occ=0.000000D+00 E= 3.657512D+00
MO Center= -5.7D-02, -3.0D-11, -4.4D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.040592 1 Lu fxxy 87 -2.029496 1 Lu fxxz
96 -1.792097 1 Lu fxxy 97 1.782353 1 Lu fxxz
91 -0.934454 1 Lu fyyy 93 -0.934255 1 Lu fyzz
92 0.929175 1 Lu fyyz 94 0.929373 1 Lu fzzz
24 0.711818 1 Lu py 25 -0.707948 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.972113D+00
MO Center= 6.0D-02, 1.7D-10, 1.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.318972 1 Lu s 7 13.413416 1 Lu s
6 -11.353405 1 Lu s 50 -9.293690 1 Lu dyy
52 -9.293690 1 Lu dzz 47 -9.121661 1 Lu dxx
9 6.618844 1 Lu s 44 -4.590633 1 Lu dyy
46 -4.590633 1 Lu dzz 41 -4.558618 1 Lu dxx
Vector 102 Occ=0.000000D+00 E= 3.985932D+00
MO Center= 1.2D+00, -4.8D-10, -4.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 15.308066 1 Lu s 7 10.637753 1 Lu s
6 -9.001776 1 Lu s 50 -7.478790 1 Lu dyy
52 -7.478790 1 Lu dzz 47 -7.165590 1 Lu dxx
129 -6.927583 2 F s 133 4.422063 2 F s
41 -3.617778 1 Lu dxx 44 -3.606222 1 Lu dyy
Vector 103 Occ=0.000000D+00 E= 4.103248D+00
MO Center= 5.8D-01, -7.7D-10, -7.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.998344 1 Lu s 7 14.196224 1 Lu s
6 -11.859557 1 Lu s 47 -10.061826 1 Lu dxx
50 -9.370085 1 Lu dyy 52 -9.370085 1 Lu dzz
9 6.176433 1 Lu s 41 -4.811847 1 Lu dxx
44 -4.763254 1 Lu dyy 46 -4.763254 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.279947D+00
MO Center= 1.7D+00, 3.1D-11, 4.4D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.101158 2 F pz 127 1.051826 2 F py
124 0.909438 2 F pz 123 -0.868694 2 F py
132 0.697891 2 F pz 131 -0.666625 2 F py
25 0.631062 1 Lu pz 24 -0.602790 1 Lu py
22 0.469906 1 Lu pz 21 -0.448854 1 Lu py
Vector 105 Occ=0.000000D+00 E= 6.279947D+00
MO Center= 1.7D+00, 4.0D-10, 3.8D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.101158 2 F py 128 1.051826 2 F pz
123 -0.909438 2 F py 124 -0.868694 2 F pz
131 -0.697891 2 F py 132 -0.666625 2 F pz
24 -0.631062 1 Lu py 25 -0.602790 1 Lu pz
21 -0.469906 1 Lu py 22 -0.448854 1 Lu pz
Vector 106 Occ=0.000000D+00 E= 6.427421D+00
MO Center= 1.2D+00, 2.0D-09, 2.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.264096 1 Lu px 88 -6.790914 1 Lu fxyy
90 -6.790914 1 Lu fxzz 85 -6.415583 1 Lu fxxx
20 5.095853 1 Lu px 26 4.417964 1 Lu px
95 -3.986552 1 Lu fxxx 98 -3.498685 1 Lu fxyy
100 -3.498685 1 Lu fxzz 75 -2.567818 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.778875D+00
MO Center= -1.1D-01, 1.6D-09, 1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.195965 1 Lu pz 24 18.696223 1 Lu py
87 -12.571337 1 Lu fxxz 92 -12.575104 1 Lu fyyz
94 -12.575076 1 Lu fzzz 86 -12.244058 1 Lu fxxy
91 -12.247700 1 Lu fyyy 93 -12.247728 1 Lu fyzz
22 10.359249 1 Lu pz 21 10.089560 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.778875D+00
MO Center= -1.1D-01, 4.6D-10, 5.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.195965 1 Lu py 25 -18.696223 1 Lu pz
86 -12.571337 1 Lu fxxy 91 -12.575076 1 Lu fyyy
93 -12.575104 1 Lu fyzz 87 12.244058 1 Lu fxxz
92 12.247728 1 Lu fyyz 94 12.247700 1 Lu fzzz
21 10.359249 1 Lu py 22 -10.089560 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.877844D+00
MO Center= -8.3D-02, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.132636 1 Lu px 85 -16.561712 1 Lu fxxx
88 -16.411469 1 Lu fxyy 90 -16.411469 1 Lu fxzz
20 13.443689 1 Lu px 26 9.028725 1 Lu px
98 -8.436396 1 Lu fxyy 100 -8.436396 1 Lu fxzz
95 -8.133103 1 Lu fxxx 75 -6.384509 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.976668D+00
MO Center= -1.1D-01, -2.4D-09, -2.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.607057 1 Lu dyz 45 -4.778173 1 Lu dyz
109 -4.779009 1 Lu gxxyz 116 -4.794390 1 Lu gyyyz
118 -4.794390 1 Lu gyzzz 57 1.728986 1 Lu dyz
39 1.542150 1 Lu dyz 63 -0.331546 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.976700D+00
MO Center= -1.1D-01, 2.0D-10, -1.2D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.803478 1 Lu dyy 52 -3.803478 1 Lu dzz
44 -2.389076 1 Lu dyy 46 2.389076 1 Lu dzz
108 -2.389373 1 Lu gxxyy 110 2.389373 1 Lu gxxzz
115 -2.397115 1 Lu gyyyy 119 2.397115 1 Lu gzzzz
56 0.864404 1 Lu dyy 58 -0.864404 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.000274D+00
MO Center= -1.0D-01, -4.8D-09, -4.7D-09, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.399534 1 Lu dxy 49 5.350088 1 Lu dxz
111 -3.426587 1 Lu gxyyy 113 -3.426652 1 Lu gxyzz
106 -3.405197 1 Lu gxxxy 42 -3.386311 1 Lu dxy
112 -3.395273 1 Lu gxyyz 114 -3.395209 1 Lu gxzzz
107 -3.374014 1 Lu gxxxz 43 -3.355301 1 Lu dxz
Vector 113 Occ=0.000000D+00 E= 7.000274D+00
MO Center= -1.0D-01, 8.1D-11, -7.9D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.399534 1 Lu dxz 48 5.350088 1 Lu dxy
112 3.426652 1 Lu gxyyz 114 3.426587 1 Lu gxzzz
107 3.405197 1 Lu gxxxz 43 3.386311 1 Lu dxz
111 -3.395209 1 Lu gxyyy 113 -3.395273 1 Lu gxyzz
106 -3.374014 1 Lu gxxxy 42 -3.355301 1 Lu dxy
Vector 114 Occ=0.000000D+00 E= 7.341542D+00
MO Center= 2.3D-01, 2.2D-09, 2.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.771845 1 Lu dxx 105 -3.252022 1 Lu gxxxx
41 -2.550090 1 Lu dxx 117 2.523915 1 Lu gyyzz
50 -1.853348 1 Lu dyy 52 -1.853348 1 Lu dzz
44 1.360509 1 Lu dyy 46 1.360509 1 Lu dzz
115 1.261968 1 Lu gyyyy 119 1.261968 1 Lu gzzzz
Vector 115 Occ=0.000000D+00 E= 8.629098D+00
MO Center= -1.1D-01, -2.6D-10, -2.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.076500 1 Lu s 7 37.445114 1 Lu s
6 -31.187510 1 Lu s 47 -20.650416 1 Lu dxx
50 -20.291410 1 Lu dyy 52 -20.291410 1 Lu dzz
44 -14.606775 1 Lu dyy 46 -14.606775 1 Lu dzz
41 -14.432138 1 Lu dxx 9 6.789217 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.886071D+00
MO Center= 1.7D+00, -2.2D-13, -2.0D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974657 2 F dyy 142 -0.974657 2 F dzz
146 -0.453166 2 F dyy 148 0.453166 2 F dzz
78 -0.077568 1 Lu fxyy 80 0.077568 1 Lu fxzz
98 0.076251 1 Lu fxyy 100 -0.076251 1 Lu fxzz
108 0.073450 1 Lu gxxyy 110 -0.073450 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.886072D+00
MO Center= 1.7D+00, -2.8D-13, -2.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949314 2 F dyz 147 -0.906332 2 F dyz
79 -0.155151 1 Lu fxyz 99 0.152502 1 Lu fxyz
109 0.146891 1 Lu gxxyz 69 0.114950 1 Lu fxyz
116 -0.098213 1 Lu gyyyz 118 -0.098213 1 Lu gyzzz
57 0.069973 1 Lu dyz 51 0.054437 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.088529D+00
MO Center= 1.7D+00, 1.1D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.415890 2 F dxz 138 1.371898 2 F dxy
145 -0.778408 2 F dxz 144 -0.754223 2 F dxy
107 -0.290351 1 Lu gxxxz 106 -0.281330 1 Lu gxxxy
28 -0.212710 1 Lu pz 27 -0.206101 1 Lu py
97 -0.205332 1 Lu fxxz 96 -0.198952 1 Lu fxxy
Vector 119 Occ=0.000000D+00 E= 9.088529D+00
MO Center= 1.7D+00, 9.5D-13, 9.4D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.415890 2 F dxy 139 -1.371898 2 F dxz
144 -0.778408 2 F dxy 145 0.754223 2 F dxz
106 -0.290351 1 Lu gxxxy 107 0.281330 1 Lu gxxxz
27 -0.212710 1 Lu py 28 0.206101 1 Lu pz
96 -0.205332 1 Lu fxxy 97 0.198952 1 Lu fxxz
Vector 120 Occ=0.000000D+00 E= 9.662089D+00
MO Center= 1.7D+00, -8.9D-13, -3.5D-13, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.319190 1 Lu s 7 2.320320 1 Lu s
129 2.115220 2 F s 6 -1.998251 1 Lu s
26 -1.534667 1 Lu px 50 -1.509938 1 Lu dyy
52 -1.509938 1 Lu dzz 20 -1.484690 1 Lu px
85 1.263208 1 Lu fxxx 130 -1.256362 2 F px
Vector 121 Occ=0.000000D+00 E= 1.067322D+01
MO Center= -1.1D-01, -1.0D-10, -1.3D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.231582 1 Lu fyyz 92 -2.246399 1 Lu fyyz
83 -2.087071 1 Lu fyzz 72 -1.734924 1 Lu fyyz
93 1.450805 1 Lu fyzz 73 1.120476 1 Lu fyzz
84 -1.077639 1 Lu fzzz 94 0.748347 1 Lu fzzz
102 0.710477 1 Lu fyyz 81 0.695978 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067322D+01
MO Center= -1.1D-01, -6.6D-11, -5.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.231582 1 Lu fyzz 93 -2.246399 1 Lu fyzz
82 2.087071 1 Lu fyyz 73 -1.734924 1 Lu fyzz
92 -1.450804 1 Lu fyyz 72 -1.120476 1 Lu fyyz
81 -1.077639 1 Lu fyyy 91 0.748347 1 Lu fyyy
103 0.710477 1 Lu fyzz 84 -0.695978 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.068646D+01
MO Center= -1.1D-01, -4.0D-10, -4.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284348 1 Lu fxyz 89 -4.380745 1 Lu fxyz
69 -3.369150 1 Lu fxyz 99 1.398933 1 Lu fxyz
147 -0.070995 2 F dyz 141 0.069965 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.068653D+01
MO Center= -1.1D-01, -2.3D-10, -2.3D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142178 1 Lu fxyy 80 -3.142178 1 Lu fxzz
88 -2.190390 1 Lu fxyy 90 2.190390 1 Lu fxzz
68 -1.684570 1 Lu fxyy 70 1.684570 1 Lu fxzz
98 0.699469 1 Lu fxyy 100 -0.699469 1 Lu fxzz
146 -0.035496 2 F dyy 148 0.035496 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.076564D+01
MO Center= -1.1D-01, -2.1D-10, -2.2D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.877753 1 Lu fxxz 76 2.835144 1 Lu fxxy
87 -2.013834 1 Lu fxxz 86 -1.984016 1 Lu fxxy
67 -1.510811 1 Lu fxxz 66 -1.488441 1 Lu fxxy
97 0.767928 1 Lu fxxz 96 0.756558 1 Lu fxxy
82 -0.687370 1 Lu fyyz 84 -0.687128 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.076564D+01
MO Center= -1.1D-01, -4.6D-11, -5.3D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.877753 1 Lu fxxy 77 -2.835144 1 Lu fxxz
86 -2.013834 1 Lu fxxy 87 1.984016 1 Lu fxxz
66 -1.510811 1 Lu fxxy 67 1.488441 1 Lu fxxz
96 0.767928 1 Lu fxxy 97 -0.756558 1 Lu fxxz
81 -0.687128 1 Lu fyyy 83 -0.687370 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.094902D+01
MO Center= -1.2D-01, -3.4D-10, -3.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.415571 1 Lu fxyy 80 2.415571 1 Lu fxzz
88 -2.115969 1 Lu fxyy 90 -2.115969 1 Lu fxzz
75 -1.772433 1 Lu fxxx 68 -1.306770 1 Lu fxyy
70 -1.306770 1 Lu fxzz 98 1.228451 1 Lu fxyy
100 1.228451 1 Lu fxzz 85 1.159573 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.328629D+01
MO Center= -1.1D-01, -5.7D-10, -6.1D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.724357 1 Lu pz 21 22.296594 1 Lu py
25 17.143729 1 Lu pz 24 16.111997 1 Lu py
87 -14.068279 1 Lu fxxz 92 -14.062728 1 Lu fyyz
94 -14.062799 1 Lu fzzz 86 -13.221631 1 Lu fxxy
91 -13.216482 1 Lu fyyy 93 -13.216415 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.328629D+01
MO Center= -1.1D-01, -4.1D-13, 2.6D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.724357 1 Lu py 22 -22.296594 1 Lu pz
24 17.143729 1 Lu py 25 -16.111997 1 Lu pz
86 -14.068279 1 Lu fxxy 91 -14.062799 1 Lu fyyy
93 -14.062728 1 Lu fyzz 87 13.221631 1 Lu fxxz
92 13.216415 1 Lu fyyz 94 13.216482 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.333981D+01
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.678191 1 Lu px 23 23.822617 1 Lu px
85 -19.544087 1 Lu fxxx 88 -19.480529 1 Lu fxyy
90 -19.480529 1 Lu fxzz 75 -14.027139 1 Lu fxxx
78 -14.070568 1 Lu fxyy 80 -14.070568 1 Lu fxzz
17 -10.982487 1 Lu px 26 6.541187 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009714D+01
MO Center= -1.1D-01, 4.6D-10, 4.7D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.389972 1 Lu s 7 32.108505 1 Lu s
41 -15.224937 1 Lu dxx 44 -15.244523 1 Lu dyy
46 -15.244523 1 Lu dzz 47 -15.121312 1 Lu dxx
50 -15.076003 1 Lu dyy 52 -15.076003 1 Lu dzz
6 -12.473341 1 Lu s 5 -11.176161 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282800D+01
MO Center= 1.7D+00, 2.1D-12, 2.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.440960 2 F s 129 5.938462 2 F s
133 -3.597134 2 F s 137 -3.375675 2 F dxx
140 -3.375598 2 F dyy 142 -3.375598 2 F dzz
143 -2.812126 2 F dxx 146 -2.808881 2 F dyy
148 -2.808881 2 F dzz 121 -2.131780 2 F s
Vector 133 Occ=0.000000D+00 E= 2.506022D+01
MO Center= -1.1D-01, -9.6D-12, -1.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.163800 1 Lu py 22 -23.416588 1 Lu pz
24 11.601961 1 Lu py 25 -11.243196 1 Lu pz
76 -11.251369 1 Lu fxxy 81 -11.251567 1 Lu fyyy
83 -11.251578 1 Lu fyzz 77 10.903446 1 Lu fxxz
82 10.903648 1 Lu fyyz 84 10.903637 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.506022D+01
MO Center= -1.1D-01, -2.7D-10, -2.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.163800 1 Lu pz 21 23.416588 1 Lu py
25 11.601961 1 Lu pz 24 11.243196 1 Lu py
77 -11.251369 1 Lu fxxz 82 -11.251578 1 Lu fyyz
84 -11.251567 1 Lu fzzz 76 -10.903446 1 Lu fxxy
81 -10.903637 1 Lu fyyy 83 -10.903648 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.510032D+01
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.862690 1 Lu px 23 16.424949 1 Lu px
75 -15.760184 1 Lu fxxx 78 -15.778253 1 Lu fxyy
80 -15.778253 1 Lu fxzz 85 -15.056307 1 Lu fxxx
88 -15.024604 1 Lu fxyy 90 -15.024604 1 Lu fxzz
26 4.253149 1 Lu px 98 -4.190931 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.438493D+01
MO Center= -1.1D-01, -9.4D-10, -9.8D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.025443 1 Lu pz 21 22.189225 1 Lu py
77 -13.544478 1 Lu fxxz 82 -13.544118 1 Lu fyyz
84 -13.544116 1 Lu fzzz 76 -13.052581 1 Lu fxxy
81 -13.052232 1 Lu fyyy 83 -13.052234 1 Lu fyzz
19 12.793057 1 Lu pz 18 12.328449 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.438493D+01
MO Center= -1.1D-01, 3.1D-13, 2.6D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.025443 1 Lu py 22 -22.189225 1 Lu pz
76 -13.544478 1 Lu fxxy 81 -13.544116 1 Lu fyyy
83 -13.544118 1 Lu fyzz 77 13.052581 1 Lu fxxz
82 13.052234 1 Lu fyyz 84 13.052232 1 Lu fzzz
18 12.793057 1 Lu py 19 -12.328449 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.444312D+01
MO Center= -1.1D-01, -9.2D-11, -9.2D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.175063 1 Lu px 75 -18.907179 1 Lu fxxx
78 -18.913967 1 Lu fxyy 80 -18.913967 1 Lu fxzz
17 17.715793 1 Lu px 65 -17.100321 1 Lu fxxx
68 -17.098692 1 Lu fxyy 70 -17.098692 1 Lu fxzz
23 13.896022 1 Lu px 85 -13.123299 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.093984D+01
MO Center= -1.1D-01, 1.4D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300831 1 Lu s 35 -8.061305 1 Lu dxx
38 -8.061199 1 Lu dyy 40 -8.061199 1 Lu dzz
8 3.424550 1 Lu s 5 2.681620 1 Lu s
2 -2.312274 1 Lu s 7 2.272423 1 Lu s
3 2.080003 1 Lu s 41 -1.834828 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.489019D+01
MO Center= 1.7D+00, 7.0D-15, -4.4D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170235 2 F s 129 5.019702 2 F s
121 -4.202856 2 F s 133 -3.276045 2 F s
120 2.760938 2 F s 143 -2.153322 2 F dxx
146 -2.145471 2 F dyy 148 -2.145471 2 F dzz
137 -2.088302 2 F dxx 140 -2.089273 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032692D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.982824 1 Lu s 3 -11.333556 1 Lu s
7 10.729486 1 Lu s 5 -9.129710 1 Lu s
4 8.413574 1 Lu s 6 -7.587383 1 Lu s
2 6.420173 1 Lu s 41 -4.960283 1 Lu dxx
44 -4.966830 1 Lu dyy 46 -4.966830 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264333D+02
MO Center= -1.1D-01, 2.3D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.511999 1 Lu pz 21 9.231662 1 Lu py
16 5.198960 1 Lu pz 15 5.045736 1 Lu py
25 4.105260 1 Lu pz 77 -4.078883 1 Lu fxxz
82 -4.078684 1 Lu fyyz 84 -4.078684 1 Lu fzzz
24 3.984269 1 Lu py 76 -3.958670 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264333D+02
MO Center= -1.1D-01, 1.4D-12, -5.6D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.511999 1 Lu py 22 -9.231662 1 Lu pz
15 5.198960 1 Lu py 16 -5.045736 1 Lu pz
24 4.105260 1 Lu py 76 -4.078883 1 Lu fxxy
81 -4.078684 1 Lu fyyy 83 -4.078684 1 Lu fyzz
25 -3.984269 1 Lu pz 77 3.958670 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264511D+02
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.359284 1 Lu px 14 7.241392 1 Lu px
23 5.823119 1 Lu px 75 -5.737685 1 Lu fxxx
78 -5.740670 1 Lu fxyy 80 -5.740670 1 Lu fxzz
85 -5.436539 1 Lu fxxx 88 -5.429156 1 Lu fxyy
90 -5.429156 1 Lu fxzz 11 4.675290 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540638D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313990 1 Lu s 3 18.950612 1 Lu s
35 -18.180346 1 Lu dxx 38 -18.180201 1 Lu dyy
40 -18.180201 1 Lu dzz 2 -14.813105 1 Lu s
4 -8.170586 1 Lu s 5 7.901597 1 Lu s
8 6.247735 1 Lu s 7 3.550565 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387286D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.191422 1 Lu s 35 -86.265549 1 Lu dxx
38 -86.262145 1 Lu dyy 40 -86.262145 1 Lu dzz
8 60.616104 1 Lu s 7 41.490985 1 Lu s
2 -34.741756 1 Lu s 3 32.216728 1 Lu s
41 -27.930710 1 Lu dxx 44 -27.948793 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.725880D+02
MO Center= -1.1D-01, -3.0D-11, -3.1D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.321723 1 Lu s 35 -66.637162 1 Lu dxx
38 -66.634042 1 Lu dyy 40 -66.634042 1 Lu dzz
8 52.293099 1 Lu s 7 36.645470 1 Lu s
41 -23.699381 1 Lu dxx 44 -23.715969 1 Lu dyy
46 -23.715969 1 Lu dzz 47 -16.134605 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541647D+01
MO Center= 1.8D+00, -1.3D-13, -6.6D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550071 2 F s 121 0.467638 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953748D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020231 1 Lu s 5 -1.001505 1 Lu s
3 -0.598885 1 Lu s 6 -0.447405 1 Lu s
2 0.207778 1 Lu s 8 0.052927 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.294941D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333070 1 Lu py 16 -0.324214 1 Lu pz
18 -0.269803 1 Lu py 19 0.262629 1 Lu pz
12 0.205385 1 Lu py 13 -0.199924 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.294941D+01
MO Center= -1.1D-01, 1.5D-09, 1.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333070 1 Lu pz 15 0.324214 1 Lu py
19 -0.269803 1 Lu pz 18 -0.262629 1 Lu py
13 0.205385 1 Lu pz 12 0.199924 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294339D+01
MO Center= -1.1D-01, -4.1D-10, -4.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465084 1 Lu px 17 -0.376357 1 Lu px
11 0.286733 1 Lu px 20 0.030849 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.267436D+00
MO Center= -1.1D-01, -1.6D-10, -1.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722950 1 Lu dyy 40 -0.722950 1 Lu dzz
44 0.199999 1 Lu dyy 46 -0.199999 1 Lu dzz
50 0.045142 1 Lu dyy 52 -0.045142 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.267436D+00
MO Center= -1.1D-01, 1.9D-10, 1.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445901 1 Lu dyz 45 0.399998 1 Lu dyz
51 0.090282 1 Lu dyz 109 -0.026434 1 Lu gxxyz
116 -0.025696 1 Lu gyyyz 118 -0.025696 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.263587D+00
MO Center= -1.1D-01, -3.0D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025722 1 Lu dxz 36 1.019864 1 Lu dxy
43 -0.283121 1 Lu dxz 42 0.281504 1 Lu dxy
49 -0.064106 1 Lu dxz 48 0.063740 1 Lu dxy
Vector 9 Occ=1.000000D+00 E=-6.263587D+00
MO Center= -1.1D-01, -1.8D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025722 1 Lu dxy 37 1.019864 1 Lu dxz
42 0.283121 1 Lu dxy 43 0.281504 1 Lu dxz
48 0.064106 1 Lu dxy 49 0.063740 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.262318D+00
MO Center= -1.1D-01, -1.6D-10, -1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835508 1 Lu dxx 38 -0.417625 1 Lu dyy
40 -0.417625 1 Lu dzz 41 0.231166 1 Lu dxx
44 -0.113754 1 Lu dyy 46 -0.113755 1 Lu dzz
47 0.054713 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.844848D+00
MO Center= -1.1D-01, 1.2D-09, 1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776561 1 Lu s 8 -0.773791 1 Lu s
7 -0.613548 1 Lu s 4 -0.530680 1 Lu s
6 0.329785 1 Lu s 3 0.276956 1 Lu s
2 -0.086605 1 Lu s 117 0.044075 1 Lu gyyzz
108 0.042170 1 Lu gxxyy 110 0.042170 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.664794D+00
MO Center= 2.1D-01, -1.7D-10, -1.8D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446286 1 Lu px 20 0.390804 1 Lu px
14 0.313162 1 Lu px 125 0.223470 2 F s
129 0.157737 2 F s 11 0.154198 1 Lu px
17 -0.097701 1 Lu px 26 0.082930 1 Lu px
121 -0.075940 2 F s 85 0.059304 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.631084D+00
MO Center= -1.2D-01, -1.5D-09, -1.5D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.344520 1 Lu pz 24 0.338059 1 Lu py
22 0.311514 1 Lu pz 21 0.305672 1 Lu py
16 0.254068 1 Lu pz 15 0.249304 1 Lu py
13 0.125061 1 Lu pz 12 0.122716 1 Lu py
28 0.085361 1 Lu pz 27 0.083760 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.631084D+00
MO Center= -1.2D-01, -4.4D-11, -2.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.344520 1 Lu py 25 -0.338059 1 Lu pz
21 0.311514 1 Lu py 22 -0.305672 1 Lu pz
15 0.254068 1 Lu py 16 -0.249304 1 Lu pz
12 0.125061 1 Lu py 13 -0.122716 1 Lu pz
27 0.085361 1 Lu py 28 -0.083760 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.441605D+00
MO Center= 1.4D+00, 1.2D-10, 1.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533512 2 F s 129 0.425797 2 F s
23 -0.226979 1 Lu px 20 -0.197267 1 Lu px
121 -0.179361 2 F s 14 -0.167934 1 Lu px
120 -0.116920 2 F s 11 -0.082239 1 Lu px
26 -0.058036 1 Lu px 88 -0.058271 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513004D-01
MO Center= -1.1D-01, 9.1D-10, 9.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217471 1 Lu fyzz 72 1.056763 1 Lu fyyz
83 0.560527 1 Lu fyzz 82 0.486536 1 Lu fyyz
71 -0.405962 1 Lu fyyy 93 0.399272 1 Lu fyzz
74 -0.352375 1 Lu fzzz 92 0.346567 1 Lu fyyz
81 -0.186892 1 Lu fyyy 84 -0.162222 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.513004D-01
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217471 1 Lu fyyz 73 -1.056763 1 Lu fyzz
82 0.560527 1 Lu fyyz 83 -0.486536 1 Lu fyzz
74 -0.405962 1 Lu fzzz 92 0.399272 1 Lu fyyz
71 0.352375 1 Lu fyyy 93 -0.346567 1 Lu fyzz
84 -0.186892 1 Lu fzzz 81 0.162222 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.476326D-01
MO Center= -1.1D-01, -1.6D-10, -1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634425 1 Lu fxyz 79 1.211569 1 Lu fxyz
89 0.863342 1 Lu fxyz 99 0.329776 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476261D-01
MO Center= -1.1D-01, -8.3D-10, -8.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317213 1 Lu fxyy 70 -1.317214 1 Lu fxzz
78 0.605793 1 Lu fxyy 80 -0.605793 1 Lu fxzz
88 0.431657 1 Lu fxyy 90 -0.431657 1 Lu fxzz
98 0.164888 1 Lu fxyy 100 -0.164888 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.459839D-01
MO Center= -1.1D-01, 5.1D-11, -2.4D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.203742 1 Lu fxxy 67 -1.144794 1 Lu fxxz
76 0.552369 1 Lu fxxy 77 -0.525320 1 Lu fxxz
86 0.392052 1 Lu fxxy 87 -0.372853 1 Lu fxxz
71 -0.300906 1 Lu fyyy 73 -0.301434 1 Lu fyzz
72 0.286672 1 Lu fyyz 74 0.286170 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.459839D-01
MO Center= -1.1D-01, 6.5D-09, 6.8D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203742 1 Lu fxxz 66 1.144794 1 Lu fxxy
77 0.552369 1 Lu fxxz 76 0.525320 1 Lu fxxy
87 0.392052 1 Lu fxxz 86 0.372853 1 Lu fxxy
72 -0.301433 1 Lu fyyz 74 -0.300906 1 Lu fzzz
71 -0.286170 1 Lu fyyy 73 -0.286672 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454406D-01
MO Center= -8.5D-02, -6.3D-09, -6.6D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011823 1 Lu fxyy 70 1.011822 1 Lu fxzz
65 -0.675026 1 Lu fxxx 78 0.464308 1 Lu fxyy
80 0.464307 1 Lu fxzz 88 0.333069 1 Lu fxyy
90 0.333069 1 Lu fxzz 75 -0.310662 1 Lu fxxx
85 -0.220374 1 Lu fxxx 98 0.121015 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.153189D-01
MO Center= 1.6D+00, 6.3D-10, 6.3D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432134 2 F px 130 0.356951 2 F px
122 0.295393 2 F px 53 -0.152603 1 Lu dxx
68 -0.129702 1 Lu fxyy 70 -0.129702 1 Lu fxzz
23 0.116554 1 Lu px 8 0.110737 1 Lu s
9 -0.096590 1 Lu s 5 -0.090734 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.023124D-01
MO Center= 1.6D+00, 5.2D-11, 2.1D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.318011 2 F pz 127 0.294349 2 F py
132 -0.291425 2 F pz 131 0.269742 2 F py
124 -0.218831 2 F pz 123 0.202549 2 F py
55 -0.134178 1 Lu dxz 54 0.124194 1 Lu dxy
67 0.103263 1 Lu fxxz 66 -0.095579 1 Lu fxxy
Vector 25 Occ=1.000000D+00 E=-7.023124D-01
MO Center= 1.6D+00, -4.2D-10, -3.9D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.318011 2 F py 128 0.294349 2 F pz
131 0.291425 2 F py 132 0.269742 2 F pz
123 0.218831 2 F py 124 0.202549 2 F pz
54 0.134178 1 Lu dxy 55 0.124194 1 Lu dxz
66 -0.103263 1 Lu fxxy 67 -0.095579 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.563711D-01
MO Center= -2.8D-01, -5.0D-09, -5.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727217 1 Lu s 8 -1.394764 1 Lu s
7 -0.926840 1 Lu s 133 -0.869593 2 F s
26 -0.712806 1 Lu px 6 0.626060 1 Lu s
29 0.550061 1 Lu px 50 0.432324 1 Lu dyy
52 0.432324 1 Lu dzz 98 0.323562 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629270D-01
MO Center= -1.2D-01, -1.0D-08, -1.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588959 1 Lu dyy 58 -0.588959 1 Lu dzz
50 0.284193 1 Lu dyy 52 -0.284193 1 Lu dzz
62 0.248328 1 Lu dyy 64 -0.248328 1 Lu dzz
38 -0.189157 1 Lu dyy 40 0.189157 1 Lu dzz
108 -0.085261 1 Lu gxxyy 110 0.085261 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629158D-01
MO Center= -1.2D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177611 1 Lu dyz 51 0.568407 1 Lu dyz
63 0.496991 1 Lu dyz 39 -0.378298 1 Lu dyz
109 -0.170462 1 Lu gxxyz 116 -0.152095 1 Lu gyyyz
118 -0.152095 1 Lu gyzzz 45 0.097457 1 Lu dyz
99 -0.059205 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316232D-01
MO Center= -1.0D+00, -2.4D-07, -2.4D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.932552 1 Lu px 29 0.778077 1 Lu px
95 -0.550616 1 Lu fxxx 98 -0.546264 1 Lu fxyy
100 -0.546264 1 Lu fxzz 133 -0.408887 2 F s
53 -0.399950 1 Lu dxx 85 -0.314970 1 Lu fxxx
88 -0.315116 1 Lu fxyy 90 -0.315116 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310506D-01
MO Center= -6.4D-01, 2.4D-07, 2.4D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.860252 1 Lu pz 27 0.855599 1 Lu py
55 -0.671150 1 Lu dxz 54 -0.667520 1 Lu dxy
102 -0.406169 1 Lu fyyz 104 -0.406180 1 Lu fzzz
101 -0.403983 1 Lu fyyy 103 -0.403972 1 Lu fyzz
97 -0.389749 1 Lu fxxz 96 -0.387641 1 Lu fxxy
Vector 31 Occ=0.000000D+00 E=-2.310506D-01
MO Center= -6.4D-01, 3.9D-09, 6.5D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.860252 1 Lu py 28 -0.855599 1 Lu pz
54 -0.671150 1 Lu dxy 55 0.667520 1 Lu dxz
101 -0.406180 1 Lu fyyy 103 -0.406169 1 Lu fyzz
102 0.403972 1 Lu fyyz 104 0.403983 1 Lu fzzz
96 -0.389749 1 Lu fxxy 97 0.387641 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847071D-01
MO Center= 4.7D-01, 1.7D-08, 1.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.560604 1 Lu dxy 61 0.541685 1 Lu dxz
30 0.507519 1 Lu py 31 0.490391 1 Lu pz
27 0.486678 1 Lu py 28 0.470253 1 Lu pz
54 0.372841 1 Lu dxy 55 0.360258 1 Lu dxz
96 -0.335469 1 Lu fxxy 97 -0.324147 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.847071D-01
MO Center= 4.7D-01, 3.1D-09, 3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.560604 1 Lu dxz 60 0.541685 1 Lu dxy
31 -0.507519 1 Lu pz 30 0.490391 1 Lu py
28 -0.486678 1 Lu pz 27 0.470253 1 Lu py
55 -0.372841 1 Lu dxz 54 0.360258 1 Lu dxy
97 0.335469 1 Lu fxxz 96 -0.324147 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.681970D-02
MO Center= 1.7D+00, -3.7D-09, -3.8D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.575376 1 Lu s 133 -1.440798 2 F s
29 0.928461 1 Lu px 9 0.802481 1 Lu s
32 0.716738 1 Lu px 62 -0.528930 1 Lu dyy
64 -0.528930 1 Lu dzz 56 -0.440553 1 Lu dyy
58 -0.440553 1 Lu dzz 59 0.408365 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-5.976627D-03
MO Center= -2.3D+00, -5.4D-08, -6.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.668407 1 Lu s 62 -1.374003 1 Lu dyy
64 -1.374003 1 Lu dzz 9 1.277445 1 Lu s
59 -1.209345 1 Lu dxx 53 -0.889914 1 Lu dxx
29 0.879018 1 Lu px 32 -0.873926 1 Lu px
56 -0.678274 1 Lu dyy 58 -0.678274 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.064368D-03
MO Center= 3.6D-01, 5.1D-08, 5.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.001887 1 Lu pz 33 0.978900 1 Lu py
31 -0.922741 1 Lu pz 30 -0.901569 1 Lu py
61 0.338453 1 Lu dxz 60 0.330688 1 Lu dxy
55 -0.284976 1 Lu dxz 54 -0.278438 1 Lu dxy
25 0.251070 1 Lu pz 24 0.245310 1 Lu py
Vector 37 Occ=0.000000D+00 E= 1.064369D-03
MO Center= 3.6D-01, -2.3D-09, 1.9D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.001887 1 Lu py 34 0.978900 1 Lu pz
30 0.922741 1 Lu py 31 -0.901569 1 Lu pz
60 -0.338453 1 Lu dxy 61 0.330688 1 Lu dxz
54 0.284976 1 Lu dxy 55 -0.278438 1 Lu dxz
24 -0.251070 1 Lu py 25 0.245310 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 2.742722D-02
MO Center= 8.1D-01, -5.0D-09, -4.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.672155 1 Lu px 133 -2.904102 2 F s
10 -2.465322 1 Lu s 59 2.159304 1 Lu dxx
9 1.836096 1 Lu s 26 -1.273152 1 Lu px
32 -1.237059 1 Lu px 134 0.845683 2 F px
62 0.664789 1 Lu dyy 64 0.664789 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.198024D-02
MO Center= -5.5D-01, -3.8D-09, -4.0D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.314918 1 Lu pz 27 1.302238 1 Lu py
61 -1.274114 1 Lu dxz 60 -1.261827 1 Lu dxy
31 -0.702788 1 Lu pz 30 -0.696011 1 Lu py
55 0.581885 1 Lu dxz 54 0.576274 1 Lu dxy
102 -0.573789 1 Lu fyyz 104 -0.573736 1 Lu fzzz
Vector 40 Occ=0.000000D+00 E= 7.198024D-02
MO Center= -5.5D-01, -1.2D-08, -1.2D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.314918 1 Lu py 28 -1.302238 1 Lu pz
60 -1.274114 1 Lu dxy 61 1.261827 1 Lu dxz
30 -0.702788 1 Lu py 31 0.696011 1 Lu pz
54 0.581885 1 Lu dxy 55 -0.576274 1 Lu dxz
101 -0.573736 1 Lu fyyy 103 -0.573789 1 Lu fyzz
Vector 41 Occ=0.000000D+00 E= 8.312990D-02
MO Center= -1.1D-01, 1.3D-08, 1.4D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827408 1 Lu dyz 57 -0.858816 1 Lu dyz
51 -0.436796 1 Lu dyz 39 0.338351 1 Lu dyz
45 -0.150237 1 Lu dyz 116 -0.065210 1 Lu gyyyz
118 -0.065210 1 Lu gyzzz 109 -0.058825 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.322669D-02
MO Center= -1.1D-01, 1.1D-08, 1.1D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913727 1 Lu dyy 64 -0.913727 1 Lu dzz
56 -0.429288 1 Lu dyy 58 0.429288 1 Lu dzz
50 -0.218347 1 Lu dyy 52 0.218347 1 Lu dzz
38 0.169155 1 Lu dyy 40 -0.169155 1 Lu dzz
44 -0.075124 1 Lu dyy 46 0.075124 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.888171D-02
MO Center= 1.5D-01, -3.9D-09, -3.9D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.442134 1 Lu s 133 -2.130681 2 F s
59 1.388916 1 Lu dxx 134 1.237257 2 F px
29 1.133236 1 Lu px 26 0.941273 1 Lu px
62 -0.712920 1 Lu dyy 64 -0.712920 1 Lu dzz
53 -0.612861 1 Lu dxx 95 -0.375811 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.416139D-01
MO Center= 6.1D-01, 1.6D-09, 1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.887632 1 Lu s 59 -2.732876 1 Lu dxx
10 1.910899 1 Lu s 62 -1.411591 1 Lu dyy
64 -1.411591 1 Lu dzz 133 1.402504 2 F s
134 1.331237 2 F px 32 -0.891120 1 Lu px
26 0.884355 1 Lu px 56 -0.833092 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702443D-01
MO Center= 1.5D+00, -1.1D-09, -1.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.583206 2 F pz 135 1.567851 2 F py
61 -1.442281 1 Lu dxz 60 -1.428292 1 Lu dxy
31 -0.611862 1 Lu pz 30 -0.605927 1 Lu py
132 -0.392039 2 F pz 131 -0.388237 2 F py
28 0.256306 1 Lu pz 27 0.253820 1 Lu py
Vector 46 Occ=0.000000D+00 E= 1.702443D-01
MO Center= 1.5D+00, -1.4D-10, 5.6D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.583206 2 F py 136 1.567851 2 F pz
60 1.442281 1 Lu dxy 61 -1.428292 1 Lu dxz
30 0.611862 1 Lu py 31 -0.605927 1 Lu pz
131 0.392039 2 F py 132 -0.388237 2 F pz
27 -0.256306 1 Lu py 28 0.253820 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.903785D-01
MO Center= 6.7D-01, -1.4D-09, -1.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.213619 1 Lu s 9 2.679018 1 Lu s
62 -2.630136 1 Lu dyy 64 -2.630136 1 Lu dzz
59 -2.270879 1 Lu dxx 134 -1.536757 2 F px
133 1.231698 2 F s 56 -1.096612 1 Lu dyy
58 -1.096612 1 Lu dzz 53 -0.945189 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129789D-01
MO Center= 1.0D+00, 1.2D-09, 1.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.219265 2 F s 9 -11.540089 1 Lu s
29 -6.954154 1 Lu px 134 -4.599560 2 F px
129 -3.231408 2 F s 59 -2.264015 1 Lu dxx
26 -1.659955 1 Lu px 62 1.428647 1 Lu dyy
64 1.428647 1 Lu dzz 56 1.021562 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816273D-01
MO Center= -2.4D-01, 5.0D-09, 5.2D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.061207 1 Lu pz 27 5.994514 1 Lu py
97 -2.374497 1 Lu fxxz 96 -2.348370 1 Lu fxxy
31 -2.323955 1 Lu pz 102 -2.328006 1 Lu fyyz
104 -2.327799 1 Lu fzzz 30 -2.298383 1 Lu py
101 -2.302185 1 Lu fyyy 103 -2.302390 1 Lu fyzz
Vector 50 Occ=0.000000D+00 E= 3.816273D-01
MO Center= -2.4D-01, 1.5D-09, 1.8D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.061207 1 Lu py 28 -5.994514 1 Lu pz
96 -2.374497 1 Lu fxxy 97 2.348370 1 Lu fxxz
30 -2.323955 1 Lu py 101 -2.327799 1 Lu fyyy
103 -2.328006 1 Lu fyzz 31 2.298383 1 Lu pz
102 2.302390 1 Lu fyyz 104 2.302185 1 Lu fzzz
Vector 51 Occ=0.000000D+00 E= 4.308954D-01
MO Center= -2.7D-01, 6.9D-09, 7.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.796147 1 Lu px 29 -4.882698 1 Lu px
95 -3.895402 1 Lu fxxx 98 -3.704928 1 Lu fxyy
100 -3.704928 1 Lu fxzz 133 3.230913 2 F s
88 -1.508618 1 Lu fxyy 90 -1.508618 1 Lu fxzz
85 -1.480537 1 Lu fxxx 59 -1.306685 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.492169D-01
MO Center= -2.4D-01, 1.6D-09, 1.6D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419733 1 Lu s 53 -4.525732 1 Lu dxx
56 -4.468383 1 Lu dyy 58 -4.468383 1 Lu dzz
59 -4.305059 1 Lu dxx 62 -4.165406 1 Lu dyy
64 -4.165406 1 Lu dzz 10 3.920673 1 Lu s
47 -1.210494 1 Lu dxx 50 -1.181078 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.153244D-01
MO Center= -1.5D-01, -1.6D-11, -1.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652026 1 Lu dyy 58 -1.652026 1 Lu dzz
108 -0.822211 1 Lu gxxyy 110 0.822211 1 Lu gxxzz
115 -0.820904 1 Lu gyyyy 119 0.820904 1 Lu gzzzz
62 -0.634855 1 Lu dyy 64 0.634855 1 Lu dzz
44 -0.296668 1 Lu dyy 46 0.296668 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.153531D-01
MO Center= -1.5D-01, -3.0D-09, -2.9D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.303791 1 Lu dyz 109 -1.644324 1 Lu gxxyz
116 -1.641501 1 Lu gyyyz 118 -1.641501 1 Lu gyzzz
63 -1.269539 1 Lu dyz 45 -0.593232 1 Lu dyz
39 0.574420 1 Lu dyz 99 -0.489667 1 Lu fxyz
51 -0.398363 1 Lu dyz 69 0.096419 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.605449D-01
MO Center= -2.7D-01, 5.7D-11, 8.3D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.478210 1 Lu s 53 2.304211 1 Lu dxx
26 1.643964 1 Lu px 56 -1.329221 1 Lu dyy
58 -1.329221 1 Lu dzz 129 -1.144552 2 F s
59 -1.041234 1 Lu dxx 23 -0.960855 1 Lu px
117 0.919550 1 Lu gyyzz 134 0.886788 2 F px
Vector 56 Occ=0.000000D+00 E= 7.676094D-01
MO Center= -3.1D-01, -3.2D-09, -3.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342022 1 Lu dxy 55 2.343284 1 Lu dxz
106 -1.127031 1 Lu gxxxy 107 -1.127638 1 Lu gxxxz
111 -1.114156 1 Lu gxyyy 112 -1.114889 1 Lu gxyyz
113 -1.114289 1 Lu gxyzz 114 -1.114756 1 Lu gxzzz
60 -1.055646 1 Lu dxy 61 -1.056215 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.676094D-01
MO Center= -3.1D-01, -1.1D-10, -1.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.343284 1 Lu dxy 55 -2.342022 1 Lu dxz
106 -1.127638 1 Lu gxxxy 107 1.127031 1 Lu gxxxz
111 -1.114756 1 Lu gxyyy 112 1.114289 1 Lu gxyyz
113 -1.114889 1 Lu gxyzz 114 1.114156 1 Lu gxzzz
60 -1.056215 1 Lu dxy 61 1.055646 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 7.975213D-01
MO Center= -1.2D-01, -1.2D-09, -1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.917527 1 Lu fyzz 102 1.630331 1 Lu fyyz
101 -0.639853 1 Lu fyyy 104 -0.544019 1 Lu fzzz
73 -0.394636 1 Lu fyzz 72 -0.335529 1 Lu fyyz
93 -0.298473 1 Lu fyzz 92 -0.253769 1 Lu fyyz
71 0.131468 1 Lu fyyy 74 0.111777 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 7.975213D-01
MO Center= -1.2D-01, -1.1D-09, -1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.917527 1 Lu fyyz 103 -1.630331 1 Lu fyzz
104 -0.639853 1 Lu fzzz 101 0.544019 1 Lu fyyy
72 -0.394636 1 Lu fyyz 73 0.335529 1 Lu fyzz
92 -0.298473 1 Lu fyyz 93 0.253769 1 Lu fyzz
74 0.131468 1 Lu fzzz 71 -0.111777 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 8.078574D-01
MO Center= -4.2D-02, 1.7D-09, 1.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.019781 1 Lu fxyy 100 -2.019781 1 Lu fxzz
68 -0.417257 1 Lu fxyy 70 0.417257 1 Lu fxzz
88 -0.307110 1 Lu fxyy 90 0.307110 1 Lu fxzz
56 0.192929 1 Lu dyy 58 -0.192929 1 Lu dzz
108 -0.099922 1 Lu gxxyy 110 0.099922 1 Lu gxxzz
Vector 61 Occ=0.000000D+00 E= 8.079685D-01
MO Center= -4.2D-02, 7.2D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.039160 1 Lu fxyz 69 -0.834513 1 Lu fxyz
89 -0.613912 1 Lu fxyz 57 0.387817 1 Lu dyz
109 -0.200949 1 Lu gxxyz 116 -0.176278 1 Lu gyyyz
118 -0.176278 1 Lu gyzzz 63 -0.147877 1 Lu dyz
147 0.137902 2 F dyz 79 -0.091834 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.518663D-01
MO Center= 2.1D-01, 2.0D-09, 2.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.849842 1 Lu fxxy 97 1.845331 1 Lu fxxz
27 -0.388469 1 Lu py 28 -0.387521 1 Lu pz
66 -0.356794 1 Lu fxxy 67 -0.355924 1 Lu fxxz
54 0.345394 1 Lu dxy 55 0.344552 1 Lu dxz
135 -0.300965 2 F py 136 -0.300231 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.518663D-01
MO Center= 2.1D-01, -3.7D-11, -4.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.845331 1 Lu fxxy 97 -1.849842 1 Lu fxxz
27 -0.387521 1 Lu py 28 0.388469 1 Lu pz
66 -0.355924 1 Lu fxxy 67 0.356794 1 Lu fxxz
54 0.344552 1 Lu dxy 55 -0.345394 1 Lu dxz
135 -0.300231 2 F py 136 0.300965 2 F pz
Vector 64 Occ=0.000000D+00 E= 1.167489D+00
MO Center= 1.4D+00, 1.1D-09, 1.1D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.560882 2 F s 9 -4.510360 1 Lu s
95 -3.148009 1 Lu fxxx 29 -3.080551 1 Lu px
129 -2.940939 2 F s 26 2.857327 1 Lu px
23 2.373122 1 Lu px 130 -1.503295 2 F px
88 -1.458274 1 Lu fxyy 90 -1.458274 1 Lu fxzz
Vector 65 Occ=0.000000D+00 E= 1.260580D+00
MO Center= 9.9D-01, 5.0D-08, 5.0D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.191791 1 Lu s 26 4.378809 1 Lu px
98 -3.352432 1 Lu fxyy 100 -3.352432 1 Lu fxzz
133 -2.853712 2 F s 95 -2.087363 1 Lu fxxx
134 1.842846 2 F px 56 -1.466377 1 Lu dyy
58 -1.466377 1 Lu dzz 23 1.428432 1 Lu px
Vector 66 Occ=0.000000D+00 E= 1.263490D+00
MO Center= 4.2D-01, 1.8D-10, -3.9D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -8.114477 1 Lu pz 27 7.848569 1 Lu py
97 5.176228 1 Lu fxxz 96 -5.006605 1 Lu fxxy
102 4.877662 1 Lu fyyz 104 4.877572 1 Lu fzzz
101 -4.717737 1 Lu fyyy 103 -4.717824 1 Lu fyzz
25 -3.233659 1 Lu pz 24 3.127693 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.263490D+00
MO Center= 4.2D-01, -2.5D-08, -2.4D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.114477 1 Lu py 28 7.848570 1 Lu pz
96 -5.176228 1 Lu fxxy 97 -5.006606 1 Lu fxxz
101 -4.877573 1 Lu fyyy 103 -4.877663 1 Lu fyzz
102 -4.717824 1 Lu fyyz 104 -4.717737 1 Lu fzzz
24 3.233659 1 Lu py 25 3.127694 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.275242D+00
MO Center= 1.2D+00, -9.8D-08, -9.7D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.566456 1 Lu py 28 5.529005 1 Lu pz
101 -3.377320 1 Lu fyyy 103 -3.377308 1 Lu fyzz
102 -3.354586 1 Lu fyyz 104 -3.354597 1 Lu fzzz
96 -2.668196 1 Lu fxxy 97 -2.650244 1 Lu fxxz
24 1.895323 1 Lu py 25 1.882571 1 Lu pz
Vector 69 Occ=0.000000D+00 E= 1.275242D+00
MO Center= 1.2D+00, 1.1D-09, -3.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -5.566457 1 Lu pz 27 5.529006 1 Lu py
102 3.377309 1 Lu fyyz 104 3.377321 1 Lu fzzz
101 -3.354598 1 Lu fyyy 103 -3.354586 1 Lu fyzz
97 2.668197 1 Lu fxxz 96 -2.650245 1 Lu fxxy
25 -1.895323 1 Lu pz 24 1.882571 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.277759D+00
MO Center= 5.3D-01, 7.3D-08, 7.3D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.505535 1 Lu px 95 -6.687770 1 Lu fxxx
98 -6.249645 1 Lu fxyy 100 -6.249645 1 Lu fxzz
23 4.378530 1 Lu px 133 -4.104471 2 F s
129 3.842783 2 F s 88 -3.136315 1 Lu fxyy
90 -3.136315 1 Lu fxzz 85 -3.109970 1 Lu fxxx
Vector 71 Occ=0.000000D+00 E= 1.416526D+00
MO Center= 8.0D-01, 7.1D-10, 7.1D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.512002 1 Lu px 129 -7.759151 2 F s
133 6.978253 2 F s 98 -6.121286 1 Lu fxyy
100 -6.121286 1 Lu fxzz 29 -4.594674 1 Lu px
95 -3.745877 1 Lu fxxx 130 2.395636 2 F px
134 -2.345561 2 F px 59 -2.266459 1 Lu dxx
Vector 72 Occ=0.000000D+00 E= 1.597960D+00
MO Center= -7.6D-02, 2.5D-10, 2.5D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.234711 1 Lu s 8 11.675172 1 Lu s
7 7.973800 1 Lu s 6 -7.782066 1 Lu s
50 -6.437565 1 Lu dyy 52 -6.437565 1 Lu dzz
53 -6.410151 1 Lu dxx 47 -6.361154 1 Lu dxx
56 -5.273854 1 Lu dyy 58 -5.273854 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854710D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.744091 1 Lu gxxyz 147 1.649131 2 F dyz
99 -0.489660 1 Lu fxyz 116 -0.250197 1 Lu gyyyz
118 -0.250197 1 Lu gyzzz 69 0.153845 1 Lu fxyz
57 -0.148343 1 Lu dyz 89 -0.133584 1 Lu fxyz
79 0.065925 1 Lu fxyz 51 0.042522 1 Lu dyz
Vector 74 Occ=0.000000D+00 E= 1.854713D+00
MO Center= 1.5D+00, -3.1D-11, -3.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.871926 1 Lu gxxyy 110 -0.871926 1 Lu gxxzz
146 0.824578 2 F dyy 148 -0.824578 2 F dzz
98 -0.244791 1 Lu fxyy 100 0.244791 1 Lu fxzz
115 -0.125043 1 Lu gyyyy 119 0.125043 1 Lu gzzzz
68 0.076924 1 Lu fxyy 70 -0.076924 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.924188D+00
MO Center= 8.5D-01, 3.5D-10, 3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.553822 1 Lu gxxxz 106 1.517319 1 Lu gxxxy
145 -0.981751 2 F dxz 144 -0.958688 2 F dxy
97 -0.633225 1 Lu fxxz 96 -0.618349 1 Lu fxxy
55 -0.564026 1 Lu dxz 54 -0.550776 1 Lu dxy
112 -0.520910 1 Lu gxyyz 114 -0.521257 1 Lu gxzzz
Vector 76 Occ=0.000000D+00 E= 1.924188D+00
MO Center= 8.5D-01, -4.2D-12, -1.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.553822 1 Lu gxxxy 107 -1.517319 1 Lu gxxxz
144 -0.981751 2 F dxy 145 0.958688 2 F dxz
96 -0.633225 1 Lu fxxy 97 0.618349 1 Lu fxxz
54 -0.564026 1 Lu dxy 55 0.550776 1 Lu dxz
111 -0.521257 1 Lu gxyyy 113 -0.520910 1 Lu gxyzz
Vector 77 Occ=0.000000D+00 E= 2.264128D+00
MO Center= 4.1D-01, 1.1D-10, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.814527 1 Lu px 95 -2.910039 1 Lu fxxx
8 -2.659876 1 Lu s 26 2.613381 1 Lu px
9 -2.298271 1 Lu s 88 -2.223384 1 Lu fxyy
90 -2.223384 1 Lu fxzz 108 -2.117844 1 Lu gxxyy
110 -2.117844 1 Lu gxxzz 98 -1.937386 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.320520D+00
MO Center= -1.1D-01, 1.3D-10, 1.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409787 1 Lu gyyzz 115 -0.753145 1 Lu gyyyy
119 -0.753145 1 Lu gzzzz 8 0.219555 1 Lu s
7 -0.216670 1 Lu s 6 0.049565 1 Lu s
47 -0.030479 1 Lu dxx 50 -0.029872 1 Lu dyy
52 -0.029872 1 Lu dzz 108 -0.028304 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.320591D+00
MO Center= -1.1D-01, 1.3D-10, 1.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.325989D+00
MO Center= -1.1D-01, 1.3D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.801310 1 Lu gxyyz 113 -4.038749 1 Lu gxyzz
114 -1.601225 1 Lu gxzzz 111 1.346913 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.325989D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.801310 1 Lu gxyzz 112 4.038749 1 Lu gxyyz
111 -1.601225 1 Lu gxyyy 114 -1.346913 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.379905D+00
MO Center= 6.0D-02, 1.2D-10, 1.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.553671 1 Lu gxxyz 116 -1.022865 1 Lu gyyyz
118 -1.022865 1 Lu gyzzz 147 -0.523141 2 F dyz
99 0.121651 1 Lu fxyz 89 0.103000 1 Lu fxyz
51 -0.076911 1 Lu dyz 69 -0.063720 1 Lu fxyz
79 -0.033278 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.379988D+00
MO Center= 6.0D-02, 8.9D-11, 9.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.277338 1 Lu gxxyy 110 -3.277338 1 Lu gxxzz
115 -0.510971 1 Lu gyyyy 119 0.510971 1 Lu gzzzz
146 -0.261537 2 F dyy 148 0.261537 2 F dzz
98 0.060969 1 Lu fxyy 100 -0.060969 1 Lu fxzz
88 0.051170 1 Lu fxyy 90 -0.051170 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.713411D+00
MO Center= 3.4D-01, 2.4D-09, 2.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.849160 1 Lu gxyyz 114 2.848429 1 Lu gxzzz
111 2.806616 1 Lu gxyyy 113 2.807336 1 Lu gxyzz
55 -1.304152 1 Lu dxz 54 -1.285008 1 Lu dxy
49 -1.176473 1 Lu dxz 48 -1.159203 1 Lu dxy
145 -0.719812 2 F dxz 144 -0.709245 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.713411D+00
MO Center= 3.4D-01, 3.2D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.848429 1 Lu gxyyy 113 2.849160 1 Lu gxyzz
112 -2.807336 1 Lu gxyyz 114 -2.806616 1 Lu gxzzz
54 -1.304152 1 Lu dxy 55 1.285008 1 Lu dxz
48 -1.176473 1 Lu dxy 49 1.159203 1 Lu dxz
144 -0.719812 2 F dxy 145 0.709245 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.720625D+00
MO Center= 1.1D-02, -1.1D-09, -1.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.009007 1 Lu gxxyy 110 3.009007 1 Lu gxxzz
23 2.675990 1 Lu px 53 -2.501246 1 Lu dxx
117 -2.424715 1 Lu gyyzz 129 1.736802 2 F s
47 -1.620857 1 Lu dxx 105 1.356367 1 Lu gxxxx
115 -1.212344 1 Lu gyyyy 119 -1.212344 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.732142D+00
MO Center= -1.1D-01, -2.4D-11, -2.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.183402 1 Lu gyyyy 119 -2.183402 1 Lu gzzzz
108 2.119278 1 Lu gxxyy 110 -2.119278 1 Lu gxxzz
50 -1.920142 1 Lu dyy 52 1.920142 1 Lu dzz
56 -1.307471 1 Lu dyy 58 1.307471 1 Lu dzz
38 0.356931 1 Lu dyy 40 -0.356931 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.732251D+00
MO Center= -1.1D-01, -4.8D-10, -4.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.366663 1 Lu gyyyz 118 4.366663 1 Lu gyzzz
109 4.239728 1 Lu gxxyz 51 -3.840267 1 Lu dyz
57 -2.615024 1 Lu dyz 39 0.713851 1 Lu dyz
63 0.578577 1 Lu dyz 45 0.191833 1 Lu dyz
89 -0.054940 1 Lu fxyz 147 0.049936 2 F dyz
Vector 89 Occ=0.000000D+00 E= 2.782667D+00
MO Center= 1.2D-01, -4.7D-10, -4.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.472447 1 Lu gxxxy 107 3.439660 1 Lu gxxxz
48 -2.440815 1 Lu dxy 49 -2.417768 1 Lu dxz
111 2.180043 1 Lu gxyyy 113 2.180430 1 Lu gxyzz
112 2.159842 1 Lu gxyyz 114 2.159459 1 Lu gxzzz
54 -1.509144 1 Lu dxy 55 -1.494894 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.782667D+00
MO Center= 1.2D-01, -1.3D-11, -2.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.472447 1 Lu gxxxz 106 3.439660 1 Lu gxxxy
49 2.440815 1 Lu dxz 48 -2.417768 1 Lu dxy
112 -2.180430 1 Lu gxyyz 114 -2.180043 1 Lu gxzzz
111 2.159459 1 Lu gxyyy 113 2.159842 1 Lu gxyzz
55 1.509144 1 Lu dxz 54 -1.494894 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.244930D+00
MO Center= -1.2D-01, 1.2D-09, 1.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.806957 1 Lu py 25 13.741452 1 Lu pz
27 8.781558 1 Lu py 28 8.739895 1 Lu pz
86 -7.319679 1 Lu fxxy 87 -7.284952 1 Lu fxxz
91 -7.146483 1 Lu fyyy 92 -7.112350 1 Lu fyyz
93 -7.146254 1 Lu fyzz 94 -7.112578 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.244930D+00
MO Center= -1.2D-01, -2.2D-11, 8.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.741452 1 Lu py 25 -13.806957 1 Lu pz
27 8.739895 1 Lu py 28 -8.781558 1 Lu pz
86 -7.284952 1 Lu fxxy 87 7.319679 1 Lu fxxz
91 -7.112578 1 Lu fyyy 92 7.146254 1 Lu fyyz
93 -7.112350 1 Lu fyzz 94 7.146483 1 Lu fzzz
Vector 93 Occ=0.000000D+00 E= 3.320329D+00
MO Center= -1.8D-01, -8.1D-10, -8.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.223371 1 Lu px 26 13.075861 1 Lu px
98 -10.340108 1 Lu fxyy 100 -10.340108 1 Lu fxzz
95 -10.220577 1 Lu fxxx 85 -10.007152 1 Lu fxxx
88 -9.990851 1 Lu fxyy 90 -9.990851 1 Lu fxzz
75 -3.282469 1 Lu fxxx 78 -3.285890 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.423337D+00
MO Center= 8.8D-01, 1.7D-09, 1.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.557933 2 F s 9 3.592137 1 Lu s
133 -3.164356 2 F s 8 2.168033 1 Lu s
105 -1.893965 1 Lu gxxxx 50 -1.799393 1 Lu dyy
52 -1.799393 1 Lu dzz 130 -1.797588 2 F px
23 1.744434 1 Lu px 95 -1.740353 1 Lu fxxx
Vector 95 Occ=0.000000D+00 E= 3.482251D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.664491 1 Lu fyzz 92 1.817448 1 Lu fyyz
103 -1.346551 1 Lu fyzz 102 -0.918482 1 Lu fyyz
91 -0.886429 1 Lu fyyy 73 -0.814538 1 Lu fyzz
94 -0.604633 1 Lu fzzz 83 -0.567539 1 Lu fyzz
72 -0.555596 1 Lu fyyz 101 0.450004 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.482251D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.664491 1 Lu fyyz 93 -1.817448 1 Lu fyzz
102 -1.346550 1 Lu fyyz 103 0.918482 1 Lu fyzz
94 -0.886429 1 Lu fzzz 72 -0.814538 1 Lu fyyz
91 0.604633 1 Lu fyyy 82 -0.567539 1 Lu fyyz
73 0.555596 1 Lu fyzz 104 0.450004 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.504362D+00
MO Center= -1.1D-01, -3.7D-10, -3.6D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.263647 1 Lu fxyz 99 -2.708303 1 Lu fxyz
69 -1.605151 1 Lu fxyz 79 -1.114221 1 Lu fxyz
147 0.141362 2 F dyz 116 0.073078 1 Lu gyyyz
118 0.073078 1 Lu gyzzz 57 -0.053363 1 Lu dyz
109 -0.043870 1 Lu gxxyz 51 -0.037695 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.504367D+00
MO Center= -1.1D-01, 6.6D-11, 6.6D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631796 1 Lu fxyy 90 -2.631796 1 Lu fxzz
98 -1.354048 1 Lu fxyy 100 1.354048 1 Lu fxzz
68 -0.802605 1 Lu fxyy 70 0.802605 1 Lu fxzz
78 -0.557085 1 Lu fxyy 80 0.557085 1 Lu fxzz
146 0.070664 2 F dyy 148 -0.070664 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.664493D+00
MO Center= -5.6D-02, -1.5D-09, -1.5D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.034098 1 Lu fxxy 87 2.043659 1 Lu fxxz
96 -1.811222 1 Lu fxxy 97 -1.819735 1 Lu fxxz
91 -0.923151 1 Lu fyyy 92 -0.927375 1 Lu fyyz
93 -0.923036 1 Lu fyzz 94 -0.927490 1 Lu fzzz
24 0.737328 1 Lu py 25 0.740794 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.664493D+00
MO Center= -5.6D-02, -8.5D-12, -2.9D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.043659 1 Lu fxxy 87 -2.034098 1 Lu fxxz
96 -1.819735 1 Lu fxxy 97 1.811222 1 Lu fxxz
91 -0.927490 1 Lu fyyy 92 0.923036 1 Lu fyyz
93 -0.927375 1 Lu fyzz 94 0.923151 1 Lu fzzz
24 0.740794 1 Lu py 25 -0.737328 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.975259D+00
MO Center= 5.1D-01, 1.3D-10, 1.3D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.520349 1 Lu s 7 8.004854 1 Lu s
6 -6.763463 1 Lu s 129 6.579860 2 F s
47 -5.497846 1 Lu dxx 50 -5.480300 1 Lu dyy
52 -5.480300 1 Lu dzz 9 4.884907 1 Lu s
26 -3.473869 1 Lu px 133 -3.448234 2 F s
Vector 102 Occ=0.000000D+00 E= 3.980989D+00
MO Center= 6.4D-01, -3.5D-10, -3.5D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 23.213780 1 Lu s 7 16.154151 1 Lu s
6 -13.628626 1 Lu s 50 -11.218753 1 Lu dyy
52 -11.218753 1 Lu dzz 47 -10.971282 1 Lu dxx
9 5.614080 1 Lu s 41 -5.487458 1 Lu dxx
44 -5.487639 1 Lu dyy 46 -5.487639 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.098236D+00
MO Center= 6.7D-01, -7.1D-10, -7.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 18.022617 1 Lu s 7 12.827513 1 Lu s
6 -10.676780 1 Lu s 47 -9.138283 1 Lu dxx
50 -8.385897 1 Lu dyy 52 -8.385897 1 Lu dzz
9 5.511870 1 Lu s 41 -4.347280 1 Lu dxx
44 -4.296269 1 Lu dyy 46 -4.296269 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280757D+00
MO Center= 1.7D+00, 2.1D-11, 4.8D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.132443 2 F pz 127 -1.018574 2 F py
124 -0.935547 2 F pz 123 0.841476 2 F py
132 -0.717267 2 F pz 131 0.645144 2 F py
25 -0.600820 1 Lu pz 24 0.540407 1 Lu py
22 -0.449323 1 Lu pz 49 -0.438822 1 Lu dxz
Vector 105 Occ=0.000000D+00 E= 6.280757D+00
MO Center= 1.7D+00, 3.6D-10, 3.3D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.132443 2 F py 128 1.018574 2 F pz
123 -0.935547 2 F py 124 -0.841476 2 F pz
131 -0.717267 2 F py 132 -0.645144 2 F pz
24 -0.600820 1 Lu py 25 -0.540407 1 Lu pz
21 -0.449323 1 Lu py 48 -0.438822 1 Lu dxy
Vector 106 Occ=0.000000D+00 E= 6.427487D+00
MO Center= 1.2D+00, 2.1D-09, 2.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.246987 1 Lu px 88 -6.789023 1 Lu fxyy
90 -6.789023 1 Lu fxzz 85 -6.408911 1 Lu fxxx
20 5.121531 1 Lu px 26 4.350027 1 Lu px
95 -3.949334 1 Lu fxxx 98 -3.454120 1 Lu fxyy
100 -3.454120 1 Lu fxzz 75 -2.570616 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.767229D+00
MO Center= -1.1D-01, 1.4D-09, 1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.519782 1 Lu pz 24 17.926892 1 Lu py
87 -12.807122 1 Lu fxxz 92 -12.820417 1 Lu fyyz
94 -12.820447 1 Lu fzzz 86 -11.762011 1 Lu fxxy
91 -11.774249 1 Lu fyyy 93 -11.774221 1 Lu fyzz
22 10.628792 1 Lu pz 21 9.761441 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.767229D+00
MO Center= -1.1D-01, 7.0D-10, 9.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.519782 1 Lu py 25 -17.926892 1 Lu pz
86 -12.807122 1 Lu fxxy 91 -12.820447 1 Lu fyyy
93 -12.820417 1 Lu fyzz 87 11.762011 1 Lu fxxz
92 11.774221 1 Lu fyyz 94 11.774249 1 Lu fzzz
21 10.628792 1 Lu py 22 -9.761441 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.881906D+00
MO Center= -7.2D-02, 3.7D-09, 3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.040975 1 Lu px 85 -16.516682 1 Lu fxxx
88 -16.377814 1 Lu fxyy 90 -16.377814 1 Lu fxzz
20 13.486331 1 Lu px 26 8.896509 1 Lu px
98 -8.338671 1 Lu fxyy 100 -8.338671 1 Lu fxzz
95 -8.051093 1 Lu fxxx 75 -6.386633 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.981048D+00
MO Center= -1.1D-01, -2.5D-09, -2.4D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.592833 1 Lu dyz 45 -4.774297 1 Lu dyz
109 -4.758601 1 Lu gxxyz 116 -4.765959 1 Lu gyyyz
118 -4.765959 1 Lu gyzzz 57 1.698626 1 Lu dyz
39 1.542510 1 Lu dyz 63 -0.327957 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.981208D+00
MO Center= -1.1D-01, -1.9D-10, -4.0D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.796415 1 Lu dyy 52 -3.796415 1 Lu dzz
44 -2.387144 1 Lu dyy 46 2.387144 1 Lu dzz
108 -2.379185 1 Lu gxxyy 110 2.379185 1 Lu gxxzz
115 -2.382979 1 Lu gyyyy 119 2.382979 1 Lu gzzzz
56 0.849294 1 Lu dyy 58 -0.849294 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.006614D+00
MO Center= -1.0D-01, -5.0D-09, -4.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.420956 1 Lu dxy 49 5.324292 1 Lu dxz
111 -3.433251 1 Lu gxyyy 113 -3.433370 1 Lu gxyzz
42 -3.400410 1 Lu dxy 106 -3.414087 1 Lu gxxxy
112 -3.372148 1 Lu gxyyz 114 -3.372030 1 Lu gxzzz
43 -3.339775 1 Lu dxz 107 -3.353208 1 Lu gxxxz
Vector 113 Occ=0.000000D+00 E= 7.006614D+00
MO Center= -1.0D-01, 1.6D-10, 7.3D-12, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.420956 1 Lu dxz 48 5.324292 1 Lu dxy
112 3.433370 1 Lu gxyyz 114 3.433251 1 Lu gxzzz
43 3.400410 1 Lu dxz 107 3.414087 1 Lu gxxxz
111 -3.372030 1 Lu gxyyy 113 -3.372148 1 Lu gxyzz
42 -3.339775 1 Lu dxy 106 -3.353208 1 Lu gxxxy
Vector 114 Occ=0.000000D+00 E= 7.348176D+00
MO Center= 2.2D-01, 2.1D-09, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.847438 1 Lu dxx 105 -3.256942 1 Lu gxxxx
41 -2.509953 1 Lu dxx 117 2.501478 1 Lu gyyzz
50 -1.783380 1 Lu dyy 52 -1.783380 1 Lu dzz
44 1.407152 1 Lu dyy 46 1.407152 1 Lu dzz
108 -1.260846 1 Lu gxxyy 110 -1.260846 1 Lu gxxzz
Vector 115 Occ=0.000000D+00 E= 8.639360D+00
MO Center= -1.0D-01, -1.7D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.983793 1 Lu s 7 37.382864 1 Lu s
6 -31.126725 1 Lu s 47 -20.601836 1 Lu dxx
50 -20.252321 1 Lu dyy 52 -20.252321 1 Lu dzz
44 -14.583568 1 Lu dyy 46 -14.583568 1 Lu dzz
41 -14.417129 1 Lu dxx 9 6.779190 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.887091D+00
MO Center= 1.7D+00, 2.2D-13, 1.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974655 2 F dyy 142 -0.974655 2 F dzz
146 -0.453121 2 F dyy 148 0.453121 2 F dzz
78 -0.077743 1 Lu fxyy 80 0.077743 1 Lu fxzz
98 0.076424 1 Lu fxyy 100 -0.076424 1 Lu fxzz
108 0.075915 1 Lu gxxyy 110 -0.075915 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.887092D+00
MO Center= 1.7D+00, 2.1D-13, 1.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949310 2 F dyz 147 -0.906243 2 F dyz
79 -0.155508 1 Lu fxyz 99 0.152850 1 Lu fxyz
109 0.151850 1 Lu gxxyz 69 0.115237 1 Lu fxyz
116 -0.094128 1 Lu gyyyz 118 -0.094128 1 Lu gyzzz
57 0.067690 1 Lu dyz 51 0.048950 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.090155D+00
MO Center= 1.7D+00, 1.0D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.413556 2 F dxz 138 1.374287 2 F dxy
145 -0.777301 2 F dxz 144 -0.755707 2 F dxy
107 -0.294234 1 Lu gxxxz 106 -0.286060 1 Lu gxxxy
97 -0.213737 1 Lu fxxz 96 -0.207800 1 Lu fxxy
28 -0.201812 1 Lu pz 27 -0.196206 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.090155D+00
MO Center= 1.7D+00, 6.8D-13, 6.7D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.413556 2 F dxy 139 -1.374287 2 F dxz
144 -0.777301 2 F dxy 145 0.755707 2 F dxz
106 -0.294234 1 Lu gxxxy 107 0.286060 1 Lu gxxxz
96 -0.213737 1 Lu fxxy 97 0.207800 1 Lu fxxz
27 -0.201812 1 Lu py 28 0.196206 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.663369D+00
MO Center= 1.7D+00, -2.5D-12, -2.0D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.314848 1 Lu s 7 2.317769 1 Lu s
129 2.111144 2 F s 6 -1.994598 1 Lu s
26 -1.515380 1 Lu px 50 -1.509894 1 Lu dyy
52 -1.509894 1 Lu dzz 20 -1.466938 1 Lu px
130 -1.255132 2 F px 85 1.243817 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.067777D+01
MO Center= -1.1D-01, -9.8D-11, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.269468 1 Lu fyyz 92 -2.274117 1 Lu fyyz
83 -2.027113 1 Lu fyzz 72 -1.754833 1 Lu fyyz
93 1.409982 1 Lu fyzz 73 1.088020 1 Lu fyzz
84 -1.090617 1 Lu fzzz 94 0.757424 1 Lu fzzz
102 0.718247 1 Lu fyyz 81 0.676197 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067777D+01
MO Center= -1.1D-01, -6.6D-11, -4.9D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.269468 1 Lu fyzz 93 -2.274117 1 Lu fyzz
82 2.027113 1 Lu fyyz 73 -1.754833 1 Lu fyzz
92 -1.409982 1 Lu fyyz 72 -1.088020 1 Lu fyyz
81 -1.090617 1 Lu fyyy 91 0.757424 1 Lu fyyy
103 0.718247 1 Lu fyzz 84 -0.676197 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.069130D+01
MO Center= -1.1D-01, -4.4D-10, -4.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284884 1 Lu fxyz 89 -4.383190 1 Lu fxyz
69 -3.368423 1 Lu fxyz 99 1.400823 1 Lu fxyz
147 -0.071170 2 F dyz 141 0.070091 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.069139D+01
MO Center= -1.1D-01, -2.5D-10, -2.5D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142446 1 Lu fxyy 80 -3.142446 1 Lu fxzz
88 -2.191616 1 Lu fxyy 90 2.191616 1 Lu fxzz
68 -1.684204 1 Lu fxyy 70 1.684204 1 Lu fxzz
98 0.700407 1 Lu fxyy 100 -0.700407 1 Lu fxzz
146 -0.035582 2 F dyy 148 0.035582 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.077309D+01
MO Center= -1.1D-01, -2.2D-10, -2.2D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.826345 1 Lu fxxz 76 2.795633 1 Lu fxxy
87 -2.058667 1 Lu fxxz 86 -2.036296 1 Lu fxxy
67 -1.511437 1 Lu fxxz 66 -1.495013 1 Lu fxxy
97 0.756164 1 Lu fxxz 96 0.747947 1 Lu fxxy
82 -0.732205 1 Lu fyyz 84 -0.731776 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.077309D+01
MO Center= -1.1D-01, -4.3D-11, -4.9D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.826345 1 Lu fxxy 77 -2.795633 1 Lu fxxz
86 -2.058667 1 Lu fxxy 87 2.036296 1 Lu fxxz
66 -1.511437 1 Lu fxxy 67 1.495013 1 Lu fxxz
96 0.756164 1 Lu fxxy 97 -0.747947 1 Lu fxxz
81 -0.731776 1 Lu fyyy 83 -0.732205 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.095847D+01
MO Center= -1.2D-01, -3.5D-10, -3.5D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.485991 1 Lu fxyy 80 2.485991 1 Lu fxzz
88 -2.039188 1 Lu fxyy 90 -2.039188 1 Lu fxzz
75 -1.702588 1 Lu fxxx 68 -1.299843 1 Lu fxyy
70 -1.299843 1 Lu fxzz 98 1.246587 1 Lu fxyy
100 1.246587 1 Lu fxzz 85 1.237753 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.331447D+01
MO Center= -1.1D-01, -6.4D-10, -6.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.718450 1 Lu pz 21 22.199367 1 Lu py
25 17.085753 1 Lu pz 24 15.991471 1 Lu py
87 -14.027202 1 Lu fxxz 92 -14.039231 1 Lu fyyz
94 -14.039390 1 Lu fzzz 86 -13.128809 1 Lu fxxy
91 -13.140217 1 Lu fyyy 93 -13.140068 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.331447D+01
MO Center= -1.1D-01, -5.5D-12, 2.5D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.718450 1 Lu py 22 -22.199367 1 Lu pz
24 17.085753 1 Lu py 25 -15.991471 1 Lu pz
86 -14.027202 1 Lu fxxy 91 -14.039390 1 Lu fyyy
93 -14.039231 1 Lu fyzz 87 13.128809 1 Lu fxxz
92 13.140068 1 Lu fyyz 94 13.140217 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.335039D+01
MO Center= -1.1D-01, 2.1D-10, 2.1D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.630166 1 Lu px 23 23.740809 1 Lu px
85 -19.482671 1 Lu fxxx 88 -19.439023 1 Lu fxyy
90 -19.439023 1 Lu fxzz 75 -14.007014 1 Lu fxxx
78 -14.030595 1 Lu fxyy 80 -14.030595 1 Lu fxzz
17 -10.971795 1 Lu px 26 6.482156 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009998D+01
MO Center= -1.1D-01, 5.0D-10, 5.1D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.345037 1 Lu s 7 32.077861 1 Lu s
41 -15.213563 1 Lu dxx 44 -15.234203 1 Lu dyy
46 -15.234203 1 Lu dzz 47 -15.103356 1 Lu dxx
50 -15.055529 1 Lu dyy 52 -15.055529 1 Lu dzz
6 -12.446991 1 Lu s 5 -11.175646 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282846D+01
MO Center= 1.7D+00, 2.4D-12, 2.4D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.442404 2 F s 129 5.934141 2 F s
133 -3.596458 2 F s 137 -3.375668 2 F dxx
140 -3.375798 2 F dyy 142 -3.375798 2 F dzz
143 -2.811952 2 F dxx 146 -2.808176 2 F dyy
148 -2.808176 2 F dzz 121 -2.131869 2 F s
Vector 133 Occ=0.000000D+00 E= 2.507421D+01
MO Center= -1.1D-01, -9.0D-12, -1.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.215219 1 Lu py 22 -23.420760 1 Lu pz
24 11.612775 1 Lu py 25 -11.231780 1 Lu pz
76 -11.272961 1 Lu fxxy 81 -11.270544 1 Lu fyyy
83 -11.270567 1 Lu fyzz 77 10.903115 1 Lu fxxz
82 10.900800 1 Lu fyyz 84 10.900777 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.507421D+01
MO Center= -1.1D-01, -2.4D-10, -2.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.215219 1 Lu pz 21 23.420760 1 Lu py
25 11.612775 1 Lu pz 24 11.231780 1 Lu py
77 -11.272961 1 Lu fxxz 82 -11.270567 1 Lu fyyz
84 -11.270544 1 Lu fzzz 76 -10.903115 1 Lu fxxy
81 -10.900777 1 Lu fyyy 83 -10.900800 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.511779D+01
MO Center= -1.1D-01, 5.2D-11, 5.2D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.870111 1 Lu px 23 16.409988 1 Lu px
75 -15.761582 1 Lu fxxx 78 -15.775828 1 Lu fxyy
80 -15.775828 1 Lu fxzz 85 -15.048407 1 Lu fxxx
88 -15.020964 1 Lu fxyy 90 -15.020964 1 Lu fxzz
26 4.237232 1 Lu px 98 -4.177718 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.439042D+01
MO Center= -1.1D-01, -9.6D-10, -1.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.046662 1 Lu pz 21 22.184158 1 Lu py
77 -13.555348 1 Lu fxxz 82 -13.554505 1 Lu fyyz
84 -13.554500 1 Lu fzzz 76 -13.048049 1 Lu fxxy
81 -13.047233 1 Lu fyyy 83 -13.047238 1 Lu fyzz
19 12.799185 1 Lu pz 18 12.320185 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.439042D+01
MO Center= -1.1D-01, -4.9D-13, 1.0D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.046662 1 Lu py 22 -22.184158 1 Lu pz
76 -13.555348 1 Lu fxxy 81 -13.554500 1 Lu fyyy
83 -13.554505 1 Lu fyzz 77 13.048049 1 Lu fxxz
82 13.047238 1 Lu fyyz 84 13.047233 1 Lu fzzz
18 12.799185 1 Lu py 19 -12.320185 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.445146D+01
MO Center= -1.1D-01, -8.0D-11, -8.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.183297 1 Lu px 75 -18.910548 1 Lu fxxx
78 -18.916634 1 Lu fxyy 80 -18.916634 1 Lu fxzz
17 17.715625 1 Lu px 65 -17.100645 1 Lu fxxx
68 -17.099239 1 Lu fxyy 70 -17.099239 1 Lu fxzz
23 13.893347 1 Lu px 85 -13.123123 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.094598D+01
MO Center= -1.1D-01, 1.5D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296584 1 Lu s 35 -8.058536 1 Lu dxx
38 -8.058408 1 Lu dyy 40 -8.058408 1 Lu dzz
8 3.420931 1 Lu s 5 2.681158 1 Lu s
2 -2.311421 1 Lu s 7 2.269901 1 Lu s
3 2.079325 1 Lu s 41 -1.833434 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488842D+01
MO Center= 1.7D+00, 6.3D-14, 5.6D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170362 2 F s 129 5.018641 2 F s
121 -4.202821 2 F s 133 -3.275845 2 F s
120 2.760941 2 F s 143 -2.153204 2 F dxx
146 -2.145260 2 F dyy 148 -2.145260 2 F dzz
137 -2.088244 2 F dxx 140 -2.089240 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032719D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.979596 1 Lu s 3 -11.333623 1 Lu s
7 10.727274 1 Lu s 5 -9.129675 1 Lu s
4 8.413578 1 Lu s 6 -7.586148 1 Lu s
2 6.420261 1 Lu s 41 -4.959417 1 Lu dxx
44 -4.966011 1 Lu dyy 46 -4.966011 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 2.2D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.514305 1 Lu pz 21 9.233323 1 Lu py
16 5.199080 1 Lu pz 15 5.045538 1 Lu py
25 4.105048 1 Lu pz 77 -4.079889 1 Lu fxxz
82 -4.079587 1 Lu fyyz 84 -4.079586 1 Lu fzzz
24 3.983816 1 Lu py 76 -3.959399 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 9.6D-13, -1.0D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.514305 1 Lu py 22 -9.233323 1 Lu pz
15 5.199080 1 Lu py 16 -5.045538 1 Lu pz
24 4.105048 1 Lu py 76 -4.079889 1 Lu fxxy
81 -4.079586 1 Lu fyyy 83 -4.079587 1 Lu fyzz
25 -3.983816 1 Lu pz 77 3.959399 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264599D+02
MO Center= -1.1D-01, -7.5D-11, -7.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.361800 1 Lu px 14 7.241396 1 Lu px
23 5.822916 1 Lu px 75 -5.738860 1 Lu fxxx
78 -5.741688 1 Lu fxyy 80 -5.741688 1 Lu fxzz
85 -5.436824 1 Lu fxxx 88 -5.429636 1 Lu fxyy
90 -5.429636 1 Lu fxzz 11 4.675420 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540638D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.311902 1 Lu s 3 18.950314 1 Lu s
35 -18.179010 1 Lu dxx 38 -18.178860 1 Lu dyy
40 -18.178860 1 Lu dzz 2 -14.812736 1 Lu s
4 -8.170453 1 Lu s 5 7.901361 1 Lu s
8 6.246085 1 Lu s 7 3.549415 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387337D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.186940 1 Lu s 35 -86.262239 1 Lu dxx
38 -86.258819 1 Lu dyy 40 -86.258819 1 Lu dzz
8 60.610732 1 Lu s 7 41.487237 1 Lu s
2 -34.741171 1 Lu s 3 32.216392 1 Lu s
41 -27.928776 1 Lu dxx 44 -27.946930 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726246D+02
MO Center= -1.1D-01, -2.9D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.331780 1 Lu s 35 -66.642125 1 Lu dxx
38 -66.638997 1 Lu dyy 40 -66.638997 1 Lu dzz
8 52.294853 1 Lu s 7 36.646650 1 Lu s
41 -23.700514 1 Lu dxx 44 -23.717146 1 Lu dyy
46 -23.717146 1 Lu dzz 47 -16.135002 1 Lu dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215005 0.000000 -0.000000 0.000332 -0.000000 -0.000000
2 F 3.308036 0.000000 -0.000000 -0.000332 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 2.77 |
----------------------------------------
| WALL | 0.03 | 3.23 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1336.18854636 -7.2D-03 0.00033 0.00033 0.05667 0.09815 385.1
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 1.86431 -0.00033
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1885464842 1.73D-03 8.45D-04 357.7
2 -1336.1885465726 1.57D-04 5.53D-05 364.9
Total DFT energy = -1336.188546572602
One electron energy = -2595.628595736603
Coulomb energy = 1225.887604411802
Exchange-Corr. energy = -76.270080019390
Nuclear repulsion energy = 109.822524771590
Numeric. integr. density = 51.000001684447
Total iterative time = 9.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541705D+01
MO Center= 1.8D+00, -3.4D-14, -1.0D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550075 2 F s 121 0.467595 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953962D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020302 1 Lu s 5 -1.001792 1 Lu s
3 -0.598905 1 Lu s 6 -0.447546 1 Lu s
2 0.207787 1 Lu s 8 0.053415 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.295046D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324216 1 Lu pz
18 -0.269907 1 Lu py 19 0.262731 1 Lu pz
12 0.205372 1 Lu py 13 -0.199912 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.295046D+01
MO Center= -1.1D-01, 1.3D-09, 1.4D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324216 1 Lu py
19 -0.269907 1 Lu pz 18 -0.262731 1 Lu py
13 0.205372 1 Lu pz 12 0.199912 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294651D+01
MO Center= -1.1D-01, -2.8D-10, -2.8D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465242 1 Lu px 17 -0.376527 1 Lu px
11 0.286792 1 Lu px 20 0.032787 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.268267D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722924 1 Lu dyy 40 -0.722923 1 Lu dzz
44 0.199954 1 Lu dyy 46 -0.199954 1 Lu dzz
50 0.045391 1 Lu dyy 52 -0.045391 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.268267D+00
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445847 1 Lu dyz 45 0.399909 1 Lu dyz
51 0.090780 1 Lu dyz 109 -0.026762 1 Lu gxxyz
116 -0.025917 1 Lu gyyyz 118 -0.025917 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.265635D+00
MO Center= -1.1D-01, -3.2D-10, -3.2D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835426 1 Lu dxx 38 -0.417654 1 Lu dyy
40 -0.417655 1 Lu dzz 41 0.231501 1 Lu dxx
44 -0.113654 1 Lu dyy 46 -0.113654 1 Lu dzz
47 0.054311 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.265401D+00
MO Center= -1.1D-01, -2.1D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025659 1 Lu dxz 36 1.019610 1 Lu dxy
43 -0.283361 1 Lu dxz 42 0.281690 1 Lu dxy
49 -0.064191 1 Lu dxz 48 0.063812 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.265401D+00
MO Center= -1.1D-01, -1.7D-11, -1.3D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025659 1 Lu dxy 37 1.019610 1 Lu dxz
42 0.283361 1 Lu dxy 43 0.281690 1 Lu dxz
48 0.064191 1 Lu dxy 49 0.063812 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.850553D+00
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.778630 1 Lu s 8 -0.743579 1 Lu s
7 -0.593604 1 Lu s 4 -0.532109 1 Lu s
6 0.312367 1 Lu s 3 0.277665 1 Lu s
2 -0.086832 1 Lu s 108 0.047301 1 Lu gxxyy
110 0.047301 1 Lu gxxzz 117 0.047431 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.666011D+00
MO Center= 2.2D-01, -1.9D-11, -2.7D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446362 1 Lu px 20 0.403587 1 Lu px
14 0.314466 1 Lu px 125 0.225269 2 F s
11 0.154969 1 Lu px 129 0.155651 2 F s
17 -0.099085 1 Lu px 121 -0.076219 2 F s
95 0.069204 1 Lu fxxx 26 0.063414 1 Lu px
Vector 13 Occ=1.000000D+00 E=-1.632517D+00
MO Center= -1.2D-01, -1.6D-09, -1.6D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371265 1 Lu pz 24 0.363869 1 Lu py
22 0.315089 1 Lu pz 21 0.308813 1 Lu py
16 0.254441 1 Lu pz 15 0.249373 1 Lu py
13 0.125254 1 Lu pz 12 0.122759 1 Lu py
28 0.079579 1 Lu pz 19 -0.078884 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.632517D+00
MO Center= -1.2D-01, -7.5D-11, -4.6D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.371265 1 Lu py 25 -0.363869 1 Lu pz
21 0.315089 1 Lu py 22 -0.308813 1 Lu pz
15 0.254441 1 Lu py 16 -0.249373 1 Lu pz
12 0.125254 1 Lu py 13 -0.122759 1 Lu pz
27 0.079579 1 Lu py 18 -0.078884 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.443532D+00
MO Center= 1.4D+00, 8.3D-11, 8.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533584 2 F s 129 0.427492 2 F s
23 -0.226840 1 Lu px 20 -0.204490 1 Lu px
121 -0.179432 2 F s 14 -0.169004 1 Lu px
120 -0.116958 2 F s 11 -0.082820 1 Lu px
88 -0.059506 1 Lu fxyy 90 -0.059506 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521848D-01
MO Center= -1.1D-01, 4.8D-10, 4.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218805 1 Lu fyzz 72 1.055709 1 Lu fyyz
83 0.560267 1 Lu fyzz 82 0.485294 1 Lu fyyz
71 -0.406424 1 Lu fyyy 93 0.402101 1 Lu fyzz
74 -0.352038 1 Lu fzzz 92 0.348294 1 Lu fyyz
81 -0.186789 1 Lu fyyy 84 -0.161794 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.521848D-01
MO Center= -1.1D-01, 6.5D-10, 6.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218805 1 Lu fyyz 73 -1.055709 1 Lu fyzz
82 0.560267 1 Lu fyyz 83 -0.485293 1 Lu fyzz
74 -0.406424 1 Lu fzzz 92 0.402101 1 Lu fyyz
71 0.352038 1 Lu fyyy 93 -0.348294 1 Lu fyzz
84 -0.186789 1 Lu fzzz 81 0.161794 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.490442D-01
MO Center= -1.1D-01, -9.9D-11, -1.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634577 1 Lu fxyz 79 1.211631 1 Lu fxyz
89 0.865135 1 Lu fxyz 99 0.325586 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490392D-01
MO Center= -1.1D-01, -3.4D-10, -3.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317290 1 Lu fxyy 70 -1.317290 1 Lu fxzz
78 0.605820 1 Lu fxyy 80 -0.605820 1 Lu fxzz
88 0.432564 1 Lu fxyy 90 -0.432564 1 Lu fxzz
98 0.162782 1 Lu fxyy 100 -0.162782 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481866D-01
MO Center= -1.1D-01, -2.8D-11, -2.2D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.202511 1 Lu fxxy 67 -1.145895 1 Lu fxxz
76 0.551956 1 Lu fxxy 77 -0.525969 1 Lu fxxz
86 0.394861 1 Lu fxxy 87 -0.376271 1 Lu fxxz
71 -0.300726 1 Lu fyyy 73 -0.301322 1 Lu fyzz
72 0.287135 1 Lu fyyz 74 0.286567 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481866D-01
MO Center= -1.1D-01, 1.9D-08, 2.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202511 1 Lu fxxz 66 1.145895 1 Lu fxxy
77 0.551956 1 Lu fxxz 76 0.525969 1 Lu fxxy
87 0.394861 1 Lu fxxz 86 0.376271 1 Lu fxxy
72 -0.301321 1 Lu fyyz 74 -0.300726 1 Lu fzzz
71 -0.286568 1 Lu fyyy 73 -0.287135 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.480033D-01
MO Center= -8.5D-02, -1.9D-08, -2.0D-08, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011235 1 Lu fxyy 70 1.011235 1 Lu fxzz
65 -0.675230 1 Lu fxxx 78 0.461000 1 Lu fxyy
80 0.461000 1 Lu fxzz 88 0.326259 1 Lu fxyy
90 0.326259 1 Lu fxzz 75 -0.314369 1 Lu fxxx
85 -0.227576 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173166D-01
MO Center= 1.6D+00, 6.6D-10, 6.6D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433797 2 F px 130 0.358304 2 F px
122 0.296358 2 F px 53 -0.144839 1 Lu dxx
68 -0.130472 1 Lu fxyy 70 -0.130472 1 Lu fxzz
23 0.090238 1 Lu px 5 -0.086893 1 Lu s
65 0.086334 1 Lu fxxx 9 -0.084297 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036069D-01
MO Center= 1.6D+00, 5.0D-11, 4.6D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308285 2 F py 128 -0.305672 2 F pz
131 0.284199 2 F py 132 -0.281790 2 F pz
123 0.212574 2 F py 124 -0.210772 2 F pz
54 0.124880 1 Lu dxy 55 -0.123821 1 Lu dxz
66 -0.099480 1 Lu fxxy 67 0.098636 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.036069D-01
MO Center= 1.6D+00, -4.1D-10, -4.1D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308285 2 F pz 127 0.305672 2 F py
132 0.284199 2 F pz 131 0.281790 2 F py
124 0.212574 2 F pz 123 0.210772 2 F py
55 0.124880 1 Lu dxz 54 0.123821 1 Lu dxy
67 -0.099480 1 Lu fxxz 66 -0.098636 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.549599D-01
MO Center= -4.3D-01, 5.4D-09, 5.6D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884282 1 Lu s 8 -0.563900 1 Lu s
7 -0.394325 1 Lu s 5 0.233302 1 Lu s
6 0.196197 1 Lu s 29 -0.178229 1 Lu px
56 0.157744 1 Lu dyy 58 0.157744 1 Lu dzz
4 -0.150029 1 Lu s 10 0.136138 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.390015D-01
MO Center= -1.2D-01, -4.3D-09, -4.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477367 1 Lu dyy 58 -0.477367 1 Lu dzz
62 0.298226 1 Lu dyy 64 -0.298226 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199182 1 Lu dyy 40 0.199182 1 Lu dzz
44 0.070896 1 Lu dyy 46 -0.070896 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389970D-01
MO Center= -1.2D-01, -1.8D-08, -1.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596524 1 Lu dyz
51 0.513982 1 Lu dyz 39 -0.398377 1 Lu dyz
45 0.141820 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294736D-01
MO Center= -7.6D-01, -1.3D-09, -4.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.486538 1 Lu dxy 55 0.481771 1 Lu dxz
60 0.383435 1 Lu dxy 61 0.379677 1 Lu dxz
27 -0.297652 1 Lu py 28 -0.294735 1 Lu pz
30 -0.283372 1 Lu py 31 -0.280595 1 Lu pz
48 0.252792 1 Lu dxy 49 0.250315 1 Lu dxz
Vector 30 Occ=0.000000D+00 E=-2.294736D-01
MO Center= -7.6D-01, 3.5D-09, 2.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.486538 1 Lu dxz 54 0.481771 1 Lu dxy
61 -0.383435 1 Lu dxz 60 0.379677 1 Lu dxy
28 0.297652 1 Lu pz 27 -0.294735 1 Lu py
31 0.283372 1 Lu pz 30 -0.280595 1 Lu py
49 -0.252792 1 Lu dxz 48 0.250315 1 Lu dxy
Vector 31 Occ=0.000000D+00 E=-2.176742D-01
MO Center= -1.0D+00, 3.4D-09, 3.4D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440868 1 Lu px 53 -0.325849 1 Lu dxx
59 -0.312201 1 Lu dxx 29 0.303390 1 Lu px
32 0.238464 1 Lu px 56 0.229621 1 Lu dyy
58 0.229621 1 Lu dzz 10 -0.219550 1 Lu s
23 -0.211400 1 Lu px 62 0.210255 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675859D-01
MO Center= 3.6D-01, 7.0D-09, 7.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.499784 1 Lu dxy 55 0.496735 1 Lu dxz
60 0.345017 1 Lu dxy 61 0.342912 1 Lu dxz
27 0.322568 1 Lu py 28 0.320600 1 Lu pz
33 0.315194 1 Lu py 34 0.313271 1 Lu pz
30 0.268618 1 Lu py 48 0.269652 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.675859D-01
MO Center= 3.6D-01, 1.0D-09, 1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.499784 1 Lu dxz 54 0.496735 1 Lu dxy
61 -0.345017 1 Lu dxz 60 0.342912 1 Lu dxy
28 -0.322568 1 Lu pz 27 0.320600 1 Lu py
34 -0.315194 1 Lu pz 33 0.313271 1 Lu py
31 -0.268618 1 Lu pz 49 -0.269652 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.045479D-01
MO Center= 6.0D-02, -1.6D-09, -1.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.206848 1 Lu s 62 -1.324573 1 Lu dyy
64 -1.324573 1 Lu dzz 59 -1.312860 1 Lu dxx
56 -0.616354 1 Lu dyy 58 -0.616354 1 Lu dzz
53 -0.503694 1 Lu dxx 29 0.227180 1 Lu px
50 -0.187961 1 Lu dyy 52 -0.187961 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401219D-02
MO Center= -3.2D-01, -7.4D-10, -7.8D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383667 1 Lu px 26 0.932305 1 Lu px
59 0.780752 1 Lu dxx 10 -0.769504 1 Lu s
29 -0.668900 1 Lu px 53 0.521610 1 Lu dxx
95 -0.456875 1 Lu fxxx 98 -0.401964 1 Lu fxyy
100 -0.401964 1 Lu fxzz 133 -0.391979 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379786D-02
MO Center= -5.9D-02, 3.9D-09, 4.0D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.343293 1 Lu pz 30 1.322953 1 Lu py
34 -1.112281 1 Lu pz 33 -1.095439 1 Lu py
28 -1.038531 1 Lu pz 27 -1.022806 1 Lu py
102 0.479480 1 Lu fyyz 104 0.479486 1 Lu fzzz
101 0.472225 1 Lu fyyy 103 0.472220 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379786D-02
MO Center= -5.9D-02, -6.1D-10, -3.3D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.343293 1 Lu py 31 -1.322953 1 Lu pz
33 -1.112281 1 Lu py 34 1.095439 1 Lu pz
27 -1.038531 1 Lu py 28 1.022806 1 Lu pz
101 0.479486 1 Lu fyyy 103 0.479480 1 Lu fyzz
102 -0.472220 1 Lu fyyz 104 -0.472225 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174691D-03
MO Center= -1.5D-01, 1.3D-09, 1.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353158 1 Lu px 133 -4.276778 2 F s
9 3.841560 1 Lu s 59 2.149403 1 Lu dxx
134 1.560901 2 F px 26 -1.110024 1 Lu px
10 -1.010894 1 Lu s 32 -0.977130 1 Lu px
98 0.530535 1 Lu fxyy 100 0.530535 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.906518D-02
MO Center= -1.1D-01, 1.6D-08, 1.7D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867367 1 Lu dyz 57 -1.015274 1 Lu dyz
51 -0.472935 1 Lu dyz 39 0.325872 1 Lu dyz
45 -0.120071 1 Lu dyz 109 0.043671 1 Lu gxxyz
116 0.034057 1 Lu gyyyz 118 0.034057 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910275D-02
MO Center= -1.1D-01, 5.0D-09, 5.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933681 1 Lu dyy 64 -0.933681 1 Lu dzz
56 -0.507617 1 Lu dyy 58 0.507617 1 Lu dzz
50 -0.236486 1 Lu dyy 52 0.236486 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001181D-02
MO Center= -2.2D-01, -2.0D-08, -2.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.466623 1 Lu dxz 60 1.458689 1 Lu dxy
55 -0.707730 1 Lu dxz 54 -0.703902 1 Lu dxy
49 -0.303297 1 Lu dxz 48 -0.301656 1 Lu dxy
37 0.209141 1 Lu dxz 36 0.208009 1 Lu dxy
31 0.136627 1 Lu pz 30 0.135888 1 Lu py
Vector 42 Occ=0.000000D+00 E= 6.001181D-02
MO Center= -2.2D-01, -5.3D-09, -5.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.466623 1 Lu dxy 61 -1.458689 1 Lu dxz
54 -0.707730 1 Lu dxy 55 0.703902 1 Lu dxz
48 -0.303297 1 Lu dxy 49 0.301656 1 Lu dxz
36 0.209141 1 Lu dxy 37 -0.208009 1 Lu dxz
30 0.136627 1 Lu py 31 -0.135888 1 Lu pz
Vector 43 Occ=0.000000D+00 E= 6.754863D-02
MO Center= 5.2D-01, -3.3D-09, -3.4D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380971 1 Lu s 133 -2.091271 2 F s
10 1.855314 1 Lu s 62 -1.668344 1 Lu dyy
64 -1.668344 1 Lu dzz 53 -1.239132 1 Lu dxx
134 0.928269 2 F px 26 0.853578 1 Lu px
129 0.694035 2 F s 47 -0.574864 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294428D-01
MO Center= -9.4D-01, 2.9D-09, 2.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529889 1 Lu s 10 4.179100 1 Lu s
59 -3.815950 1 Lu dxx 62 -2.802530 1 Lu dyy
64 -2.802530 1 Lu dzz 56 -1.582362 1 Lu dyy
58 -1.582362 1 Lu dzz 133 1.419326 2 F s
53 -1.063050 1 Lu dxx 50 -0.781314 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542623D-01
MO Center= 2.2D+00, 1.1D-09, 1.0D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.834271 1 Lu s 134 -1.796590 2 F px
62 -0.930080 1 Lu dyy 64 -0.930080 1 Lu dzz
133 -0.908311 2 F s 26 -0.883463 1 Lu px
32 0.692080 1 Lu px 130 0.526773 2 F px
95 0.389661 1 Lu fxxx 98 0.387035 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743612D-01
MO Center= 1.7D+00, 5.9D-10, 6.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.592104 2 F pz 135 1.571969 2 F py
61 -1.378851 1 Lu dxz 60 -1.361413 1 Lu dxy
31 -0.612808 1 Lu pz 30 -0.605058 1 Lu py
132 -0.396986 2 F pz 131 -0.391965 2 F py
34 -0.193970 1 Lu pz 33 -0.191517 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.743612D-01
MO Center= 1.7D+00, 7.4D-11, 8.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.592104 2 F py 136 -1.571969 2 F pz
60 -1.378851 1 Lu dxy 61 1.361413 1 Lu dxz
30 -0.612808 1 Lu py 31 0.605058 1 Lu pz
131 -0.396986 2 F py 132 0.391965 2 F pz
33 -0.193970 1 Lu py 34 0.191517 1 Lu pz
Vector 48 Occ=0.000000D+00 E= 3.367039D-01
MO Center= 1.0D+00, -5.2D-10, -5.4D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325967 2 F s 9 -9.731714 1 Lu s
29 -7.529405 1 Lu px 134 -4.666057 2 F px
129 -3.384713 2 F s 59 -2.823865 1 Lu dxx
10 0.691131 1 Lu s 62 0.684585 1 Lu dyy
64 0.684585 1 Lu dzz 56 0.520374 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802539D-01
MO Center= -1.1D-01, 4.5D-09, 4.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.986460 1 Lu pz 27 5.946716 1 Lu py
102 -2.313191 1 Lu fyyz 104 -2.313191 1 Lu fzzz
101 -2.297834 1 Lu fyyy 103 -2.297833 1 Lu fyzz
97 -2.279832 1 Lu fxxz 96 -2.264697 1 Lu fxxy
31 -2.250515 1 Lu pz 30 -2.235573 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.802539D-01
MO Center= -1.1D-01, 7.0D-10, 7.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.986461 1 Lu py 28 -5.946716 1 Lu pz
101 -2.313191 1 Lu fyyy 103 -2.313191 1 Lu fyzz
102 2.297833 1 Lu fyyz 104 2.297834 1 Lu fzzz
96 -2.279832 1 Lu fxxy 97 2.264697 1 Lu fxxz
30 -2.250515 1 Lu py 31 2.235573 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.342668D-01
MO Center= 1.6D-01, -1.2D-09, -1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.640284 1 Lu px 95 -3.787794 1 Lu fxxx
29 -3.750710 1 Lu px 98 -3.602177 1 Lu fxyy
100 -3.602177 1 Lu fxzz 9 2.955511 1 Lu s
59 -1.704888 1 Lu dxx 88 -1.500597 1 Lu fxyy
90 -1.500597 1 Lu fxzz 133 1.486412 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694249D-01
MO Center= -1.8D-01, 2.1D-09, 2.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958483 1 Lu s 53 -4.660927 1 Lu dxx
56 -4.461936 1 Lu dyy 58 -4.461936 1 Lu dzz
62 -4.112044 1 Lu dyy 64 -4.112044 1 Lu dzz
59 -3.869806 1 Lu dxx 10 3.727427 1 Lu s
26 -1.428111 1 Lu px 47 -1.416051 1 Lu dxx
Vector 53 Occ=0.000000D+00 E= 7.678142D-01
MO Center= -1.1D-01, 1.6D-10, 1.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.638274 1 Lu dyy 58 -1.638274 1 Lu dzz
115 -0.767199 1 Lu gyyyy 119 0.767199 1 Lu gzzzz
108 -0.748901 1 Lu gxxyy 110 0.748901 1 Lu gxxzz
62 -0.584695 1 Lu dyy 64 0.584695 1 Lu dzz
38 0.288821 1 Lu dyy 40 -0.288821 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.679052D-01
MO Center= -1.1D-01, -2.5D-10, -2.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.276304 1 Lu dyz 116 -1.533869 1 Lu gyyyz
118 -1.533869 1 Lu gyzzz 109 -1.497435 1 Lu gxxyz
63 -1.169289 1 Lu dyz 39 0.577657 1 Lu dyz
45 -0.564840 1 Lu dyz 51 -0.519384 1 Lu dyz
147 0.029136 2 F dyz 99 0.025261 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.794036D-01
MO Center= -2.9D-01, -3.4D-09, -3.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.448012 1 Lu s 53 2.233796 1 Lu dxx
26 1.828617 1 Lu px 56 -1.234208 1 Lu dyy
58 -1.234208 1 Lu dzz 129 -1.133702 2 F s
59 -0.937482 1 Lu dxx 133 -0.925850 2 F s
134 0.893427 2 F px 105 -0.847649 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 7.849267D-01
MO Center= -2.6D-01, -7.0D-09, -7.1D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.306739 1 Lu dxy 55 2.316479 1 Lu dxz
106 -1.072135 1 Lu gxxxy 107 -1.076661 1 Lu gxxxz
111 -1.066799 1 Lu gxyyy 112 -1.071318 1 Lu gxyyz
113 -1.066813 1 Lu gxyzz 114 -1.071304 1 Lu gxzzz
60 -0.976776 1 Lu dxy 61 -0.980900 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.849267D-01
MO Center= -2.6D-01, -2.6D-09, -2.6D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.316479 1 Lu dxy 55 -2.306739 1 Lu dxz
106 -1.076661 1 Lu gxxxy 107 1.072135 1 Lu gxxxz
111 -1.071304 1 Lu gxyyy 112 1.066813 1 Lu gxyyz
113 -1.071318 1 Lu gxyzz 114 1.066799 1 Lu gxzzz
60 -0.980900 1 Lu dxy 61 0.976776 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 8.084674D-01
MO Center= -9.4D-02, 3.1D-09, 3.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.072336 1 Lu fxyz 69 -0.837268 1 Lu fxyz
89 -0.625069 1 Lu fxyz 147 0.134118 2 F dyz
79 -0.088824 1 Lu fxyz 57 -0.037629 1 Lu dyz
Vector 59 Occ=0.000000D+00 E= 8.084754D-01
MO Center= -9.4D-02, 2.3D-09, 2.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.036184 1 Lu fxyy 100 -2.036184 1 Lu fxzz
68 -0.418617 1 Lu fxyy 70 0.418617 1 Lu fxzz
88 -0.312578 1 Lu fxyy 90 0.312578 1 Lu fxzz
146 0.067048 2 F dyy 148 -0.067048 2 F dzz
78 -0.044390 1 Lu fxyy 80 0.044390 1 Lu fxzz
Vector 60 Occ=0.000000D+00 E= 8.171188D-01
MO Center= -1.2D-01, -1.2D-10, -7.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.915066 1 Lu fyzz 102 1.625792 1 Lu fyyz
101 -0.636553 1 Lu fyyy 104 -0.540401 1 Lu fzzz
73 -0.395524 1 Lu fyzz 72 -0.335780 1 Lu fyyz
93 -0.284909 1 Lu fyzz 92 -0.241873 1 Lu fyyz
71 0.131808 1 Lu fyyy 74 0.111898 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 8.171188D-01
MO Center= -1.2D-01, -6.3D-11, -5.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.915066 1 Lu fyyz 103 -1.625792 1 Lu fyzz
104 -0.636553 1 Lu fzzz 101 0.540401 1 Lu fyyy
72 -0.395524 1 Lu fyyz 73 0.335780 1 Lu fyzz
92 -0.284909 1 Lu fyyz 93 0.241873 1 Lu fyzz
74 0.131808 1 Lu fzzz 71 -0.111898 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 8.555078D-01
MO Center= 2.0D-01, 2.8D-09, 2.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920168 1 Lu fxxy 97 1.874089 1 Lu fxxz
27 -0.486259 1 Lu py 28 -0.474590 1 Lu pz
66 -0.359167 1 Lu fxxy 67 -0.350548 1 Lu fxxz
54 0.339896 1 Lu dxy 55 0.331739 1 Lu dxz
135 -0.303412 2 F py 136 -0.296131 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.555078D-01
MO Center= 2.0D-01, -2.6D-10, -2.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.920168 1 Lu fxxz 96 1.874089 1 Lu fxxy
28 0.486259 1 Lu pz 27 -0.474590 1 Lu py
67 0.359167 1 Lu fxxz 66 -0.350548 1 Lu fxxy
55 -0.339896 1 Lu dxz 54 0.331739 1 Lu dxy
136 0.303412 2 F pz 135 -0.296131 2 F py
Vector 64 Occ=0.000000D+00 E= 1.177997D+00
MO Center= 1.6D+00, 1.3D-09, 1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.722504 2 F s 9 -4.210663 1 Lu s
129 -3.138802 2 F s 29 -2.946163 1 Lu px
95 -2.489740 1 Lu fxxx 23 1.948202 1 Lu px
26 1.854289 1 Lu px 130 -1.632686 2 F px
125 1.178160 2 F s 88 -1.152058 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.270337D+00
MO Center= 9.7D-01, 7.4D-10, 7.3D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.370078 1 Lu s 133 -3.246468 2 F s
26 2.712472 1 Lu px 98 -2.350835 1 Lu fxyy
100 -2.350835 1 Lu fxzz 134 1.911694 2 F px
29 1.673682 1 Lu px 56 -1.122976 1 Lu dyy
58 -1.122976 1 Lu dzz 130 -1.114094 2 F px
Vector 66 Occ=0.000000D+00 E= 1.273143D+00
MO Center= 1.7D+00, -1.1D-10, -1.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.314623 1 Lu fxxz 96 1.305190 1 Lu fxxy
132 1.299931 2 F pz 131 -1.290603 2 F py
28 1.026845 1 Lu pz 27 -1.019477 1 Lu py
136 -0.871069 2 F pz 135 0.864819 2 F py
25 0.658946 1 Lu pz 24 -0.654218 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.273143D+00
MO Center= 1.7D+00, 5.9D-10, 5.8D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.314623 1 Lu fxxy 97 1.305190 1 Lu fxxz
131 -1.299931 2 F py 132 -1.290603 2 F pz
27 -1.026845 1 Lu py 28 -1.019477 1 Lu pz
135 0.871069 2 F py 136 0.864819 2 F pz
24 -0.658946 1 Lu py 25 -0.654218 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.317373D+00
MO Center= 5.3D-01, -3.9D-09, -3.9D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.439570 1 Lu px 95 -6.398726 1 Lu fxxx
98 -5.577708 1 Lu fxyy 100 -5.577708 1 Lu fxzz
133 -4.929893 2 F s 129 4.753391 2 F s
23 4.092994 1 Lu px 88 -2.890058 1 Lu fxyy
90 -2.890058 1 Lu fxzz 85 -2.821663 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.369783D+00
MO Center= -7.4D-02, 3.3D-09, 3.3D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.619653 1 Lu pz 27 9.488639 1 Lu py
102 -5.701153 1 Lu fyyz 104 -5.701422 1 Lu fzzz
101 -5.623772 1 Lu fyyy 103 -5.623507 1 Lu fyzz
97 -5.503636 1 Lu fxxz 96 -5.428680 1 Lu fxxy
25 3.181010 1 Lu pz 24 3.137687 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.369783D+00
MO Center= -7.4D-02, 2.0D-10, 2.2D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.619653 1 Lu py 28 -9.488639 1 Lu pz
101 -5.701422 1 Lu fyyy 103 -5.701153 1 Lu fyzz
102 5.623507 1 Lu fyyz 104 5.623772 1 Lu fzzz
96 -5.503636 1 Lu fxxy 97 5.428680 1 Lu fxxz
24 3.181010 1 Lu py 25 -3.137687 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.447308D+00
MO Center= 6.3D-01, -5.4D-10, -5.5D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.096462 1 Lu px 129 -7.124712 2 F s
98 -7.043561 1 Lu fxyy 100 -7.043561 1 Lu fxzz
133 6.012242 2 F s 95 -4.643497 1 Lu fxxx
29 -4.356142 1 Lu px 130 2.341019 2 F px
85 -2.170009 1 Lu fxxx 134 -2.019452 2 F px
Vector 72 Occ=0.000000D+00 E= 1.649284D+00
MO Center= -1.2D-01, -2.0D-10, -2.1D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.102122 1 Lu s 8 10.940268 1 Lu s
7 7.450899 1 Lu s 6 -7.367993 1 Lu s
47 -6.121294 1 Lu dxx 50 -6.070828 1 Lu dyy
52 -6.070828 1 Lu dzz 53 -6.079878 1 Lu dxx
56 -5.313539 1 Lu dyy 58 -5.313539 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854126D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.751206 1 Lu gxxyz 147 1.647067 2 F dyz
99 -0.486154 1 Lu fxyz 116 -0.269530 1 Lu gyyyz
118 -0.269530 1 Lu gyzzz 69 0.152303 1 Lu fxyz
57 -0.151245 1 Lu dyz 89 -0.131454 1 Lu fxyz
51 0.065964 1 Lu dyz 79 0.064963 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.854128D+00
MO Center= 1.5D+00, -3.2D-11, -3.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.875533 1 Lu gxxyy 110 -0.875533 1 Lu gxxzz
146 0.823542 2 F dyy 148 -0.823542 2 F dzz
98 -0.243055 1 Lu fxyy 100 0.243055 1 Lu fxzz
115 -0.134713 1 Lu gyyyy 119 0.134713 1 Lu gzzzz
68 0.076153 1 Lu fxyy 70 -0.076153 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.920663D+00
MO Center= 8.5D-01, 2.6D-10, 2.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.535269 1 Lu gxxxz 106 1.513984 1 Lu gxxxy
145 -0.974333 2 F dxz 144 -0.960825 2 F dxy
97 -0.659696 1 Lu fxxz 96 -0.650550 1 Lu fxxy
55 -0.554424 1 Lu dxz 112 -0.549761 1 Lu gxyyz
114 -0.549841 1 Lu gxzzz 54 -0.546738 1 Lu dxy
Vector 76 Occ=0.000000D+00 E= 1.920663D+00
MO Center= 8.5D-01, 1.4D-12, -1.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.535269 1 Lu gxxxy 107 -1.513984 1 Lu gxxxz
144 -0.974333 2 F dxy 145 0.960825 2 F dxz
96 -0.659696 1 Lu fxxy 97 0.650550 1 Lu fxxz
54 -0.554424 1 Lu dxy 111 -0.549841 1 Lu gxyyy
113 -0.549761 1 Lu gxyzz 55 0.546738 1 Lu dxz
Vector 77 Occ=0.000000D+00 E= 2.265537D+00
MO Center= 3.9D-01, 1.5D-10, 1.6D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.716198 1 Lu px 95 -2.965407 1 Lu fxxx
8 -2.886544 1 Lu s 26 2.839709 1 Lu px
9 -2.630420 1 Lu s 108 -2.304581 1 Lu gxxyy
110 -2.304581 1 Lu gxxzz 88 -2.205807 1 Lu fxyy
90 -2.205807 1 Lu fxzz 98 -2.041031 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.304406D+00
MO Center= -1.1D-01, 1.9D-10, 2.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409283 1 Lu gyyzz 115 -0.753395 1 Lu gyyyy
119 -0.753395 1 Lu gzzzz 7 -0.218030 1 Lu s
8 0.217290 1 Lu s 6 0.050827 1 Lu s
47 -0.029859 1 Lu dxx 108 -0.029903 1 Lu gxxyy
110 -0.029903 1 Lu gxxzz 50 -0.028615 1 Lu dyy
Vector 79 Occ=0.000000D+00 E= 2.304427D+00
MO Center= -1.1D-01, 2.1D-10, 2.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.311534D+00
MO Center= -1.1D-01, 1.0D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.601832 1 Lu gxyyz 113 -4.265175 1 Lu gxyzz
114 -1.534419 1 Lu gxzzz 111 1.422165 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.311534D+00
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.601832 1 Lu gxyzz 112 4.265175 1 Lu gxyyz
111 -1.534419 1 Lu gxyyy 114 -1.422165 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.368048D+00
MO Center= 6.3D-02, 1.4D-10, 1.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.538257 1 Lu gxxyz 116 -1.031868 1 Lu gyyyz
118 -1.031868 1 Lu gyzzz 147 -0.529224 2 F dyz
99 0.122508 1 Lu fxyz 89 0.101947 1 Lu fxyz
51 -0.063745 1 Lu dyz 69 -0.063380 1 Lu fxyz
79 -0.033201 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.368118D+00
MO Center= 6.3D-02, 8.8D-11, 9.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.269225 1 Lu gxxyy 110 -3.269225 1 Lu gxxzz
115 -0.515872 1 Lu gyyyy 119 0.515872 1 Lu gzzzz
146 -0.264588 2 F dyy 148 0.264588 2 F dzz
98 0.061362 1 Lu fxyy 100 -0.061362 1 Lu fxzz
88 0.050804 1 Lu fxyy 90 -0.050804 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.709510D+00
MO Center= 4.1D-01, 7.5D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.601248 1 Lu gxyyz 114 2.600730 1 Lu gxzzz
111 2.564906 1 Lu gxyyy 113 2.565417 1 Lu gxyzz
55 -1.154904 1 Lu dxz 54 -1.138996 1 Lu dxy
49 -0.907080 1 Lu dxz 48 -0.894586 1 Lu dxy
145 -0.768817 2 F dxz 144 -0.758227 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.709510D+00
MO Center= 4.1D-01, 1.8D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.600730 1 Lu gxyyy 113 2.601247 1 Lu gxyzz
112 -2.565417 1 Lu gxyyz 114 -2.564906 1 Lu gxzzz
54 -1.154904 1 Lu dxy 55 1.138996 1 Lu dxz
48 -0.907080 1 Lu dxy 49 0.894585 1 Lu dxz
144 -0.768817 2 F dxy 145 0.758227 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.732222D+00
MO Center= 8.9D-03, -7.6D-11, -7.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.943899 1 Lu gxxyy 110 2.943899 1 Lu gxxzz
23 2.595831 1 Lu px 53 -2.519626 1 Lu dxx
117 -2.428336 1 Lu gyyzz 129 1.814957 2 F s
47 -1.718811 1 Lu dxx 105 1.391513 1 Lu gxxxx
115 -1.214038 1 Lu gyyyy 119 -1.214038 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.764865D+00
MO Center= -1.1D-01, 1.7D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.189032 1 Lu gyyyy 119 -2.189032 1 Lu gzzzz
108 2.149923 1 Lu gxxyy 110 -2.149923 1 Lu gxxzz
50 -1.900648 1 Lu dyy 52 1.900648 1 Lu dzz
56 -1.345872 1 Lu dyy 58 1.345872 1 Lu dzz
38 0.354760 1 Lu dyy 40 -0.354760 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.765101D+00
MO Center= -1.1D-01, -2.2D-10, -2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.378042 1 Lu gyyyz 118 4.378042 1 Lu gyzzz
109 4.299910 1 Lu gxxyz 51 -3.801029 1 Lu dyz
57 -2.691994 1 Lu dyz 39 0.709521 1 Lu dyz
63 0.584997 1 Lu dyz 45 0.184677 1 Lu dyz
147 0.055372 2 F dyz 89 -0.038295 1 Lu fxyz
Vector 89 Occ=0.000000D+00 E= 2.787861D+00
MO Center= 3.8D-02, -3.2D-10, -3.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.426608 1 Lu gxxxy 107 3.419638 1 Lu gxxxz
48 -2.534916 1 Lu dxy 49 -2.529759 1 Lu dxz
111 2.464971 1 Lu gxyyy 112 2.460167 1 Lu gxyyz
113 2.465182 1 Lu gxyzz 114 2.459957 1 Lu gxzzz
54 -1.664592 1 Lu dxy 55 -1.661206 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.787861D+00
MO Center= 3.8D-02, -4.2D-11, -3.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.419638 1 Lu gxxxy 107 -3.426608 1 Lu gxxxz
48 -2.529759 1 Lu dxy 49 2.534916 1 Lu dxz
111 2.459957 1 Lu gxyyy 112 -2.465182 1 Lu gxyyz
113 2.460167 1 Lu gxyzz 114 -2.464971 1 Lu gxzzz
54 -1.661206 1 Lu dxy 55 1.664592 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.293257D+00
MO Center= -1.2D-01, 2.1D-09, 2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.730100 1 Lu pz 24 13.248313 1 Lu py
28 9.041062 1 Lu pz 27 8.723813 1 Lu py
102 -7.282090 1 Lu fyyz 104 -7.281354 1 Lu fzzz
87 -7.206712 1 Lu fxxz 97 -7.214924 1 Lu fxxz
92 -7.058329 1 Lu fyyz 94 -7.059995 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.293257D+00
MO Center= -1.2D-01, 4.9D-11, 5.3D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.730100 1 Lu py 25 -13.248313 1 Lu pz
27 9.041062 1 Lu py 28 -8.723813 1 Lu pz
101 -7.281354 1 Lu fyyy 103 -7.282090 1 Lu fyzz
86 -7.206712 1 Lu fxxy 96 -7.214924 1 Lu fxxy
91 -7.059995 1 Lu fyyy 93 -7.058329 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.339353D+00
MO Center= -1.8D-01, -1.4D-09, -1.4D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.168556 1 Lu px 26 13.277833 1 Lu px
98 -10.442645 1 Lu fxyy 100 -10.442645 1 Lu fxzz
95 -10.359738 1 Lu fxxx 85 -9.943650 1 Lu fxxx
88 -9.962062 1 Lu fxyy 90 -9.962062 1 Lu fxzz
75 -3.238155 1 Lu fxxx 78 -3.232889 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.426327D+00
MO Center= 8.7D-01, 1.9D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.505694 2 F s 9 3.415945 1 Lu s
133 -3.147439 2 F s 105 -1.970740 1 Lu gxxxx
130 -1.776816 2 F px 95 -1.672316 1 Lu fxxx
23 1.600526 1 Lu px 117 1.521190 1 Lu gyyzz
29 1.506664 1 Lu px 50 -1.449308 1 Lu dyy
Vector 95 Occ=0.000000D+00 E= 3.479757D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.669434 1 Lu fyzz 92 1.821786 1 Lu fyyz
103 -1.351945 1 Lu fyzz 102 -0.922650 1 Lu fyyz
91 -0.883741 1 Lu fyyy 73 -0.812613 1 Lu fyzz
94 -0.603120 1 Lu fzzz 83 -0.568309 1 Lu fyzz
72 -0.554577 1 Lu fyyz 101 0.456838 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.479757D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.669434 1 Lu fyyz 93 -1.821786 1 Lu fyzz
102 -1.351944 1 Lu fyyz 103 0.922650 1 Lu fyzz
94 -0.883741 1 Lu fzzz 72 -0.812613 1 Lu fyyz
91 0.603119 1 Lu fyyy 82 -0.568309 1 Lu fyyz
73 0.554577 1 Lu fyzz 104 0.456838 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.497307D+00
MO Center= -1.1D-01, -3.6D-10, -3.5D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.265160 1 Lu fxyz 99 -2.705357 1 Lu fxyz
69 -1.605179 1 Lu fxyz 79 -1.117574 1 Lu fxyz
147 0.140525 2 F dyz 109 -0.060180 1 Lu gxxyz
116 0.054333 1 Lu gyyyz 118 0.054333 1 Lu gyzzz
57 -0.036282 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.497327D+00
MO Center= -1.1D-01, 7.5D-11, 7.7D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632563 1 Lu fxyy 90 -2.632563 1 Lu fxzz
98 -1.352642 1 Lu fxyy 100 1.352642 1 Lu fxzz
68 -0.802607 1 Lu fxyy 70 0.802607 1 Lu fxzz
78 -0.558767 1 Lu fxyy 80 0.558767 1 Lu fxzz
146 0.070254 2 F dyy 148 -0.070254 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.657340D+00
MO Center= -5.7D-02, -1.6D-09, -1.6D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.033459 1 Lu fxxy 87 2.037150 1 Lu fxxz
96 -1.784834 1 Lu fxxy 97 -1.788073 1 Lu fxxz
91 -0.930780 1 Lu fyyy 92 -0.932269 1 Lu fyyz
93 -0.930580 1 Lu fyzz 94 -0.932469 1 Lu fzzz
24 0.708623 1 Lu py 25 0.709910 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.657340D+00
MO Center= -5.7D-02, -2.6D-11, -4.7D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.037150 1 Lu fxxy 87 -2.033459 1 Lu fxxz
96 -1.788073 1 Lu fxxy 97 1.784834 1 Lu fxxz
91 -0.932469 1 Lu fyyy 92 0.930580 1 Lu fyyz
93 -0.932269 1 Lu fyzz 94 0.930780 1 Lu fzzz
24 0.709910 1 Lu py 25 -0.708623 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.972058D+00
MO Center= 6.4D-02, 1.7D-10, 1.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.245266 1 Lu s 7 13.362284 1 Lu s
6 -11.310015 1 Lu s 50 -9.257358 1 Lu dyy
52 -9.257358 1 Lu dzz 47 -9.087391 1 Lu dxx
9 6.605235 1 Lu s 44 -4.573259 1 Lu dyy
46 -4.573259 1 Lu dzz 41 -4.541151 1 Lu dxx
Vector 102 Occ=0.000000D+00 E= 3.985742D+00
MO Center= 1.2D+00, -4.8D-10, -4.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 15.415438 1 Lu s 7 10.712474 1 Lu s
6 -9.065031 1 Lu s 50 -7.530184 1 Lu dyy
52 -7.530184 1 Lu dzz 47 -7.217112 1 Lu dxx
129 -6.905520 2 F s 133 4.410974 2 F s
41 -3.642991 1 Lu dxx 44 -3.631865 1 Lu dyy
Vector 103 Occ=0.000000D+00 E= 4.103423D+00
MO Center= 5.8D-01, -7.7D-10, -7.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.985503 1 Lu s 7 14.187361 1 Lu s
6 -11.852043 1 Lu s 47 -10.055038 1 Lu dxx
50 -9.364434 1 Lu dyy 52 -9.364434 1 Lu dzz
9 6.172579 1 Lu s 41 -4.809118 1 Lu dxx
44 -4.760124 1 Lu dyy 46 -4.760124 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280054D+00
MO Center= 1.7D+00, 3.2D-11, 4.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.096885 2 F pz 127 1.056283 2 F py
124 0.905913 2 F pz 123 -0.872380 2 F py
132 0.695138 2 F pz 131 -0.669407 2 F py
25 0.630189 1 Lu pz 24 -0.606862 1 Lu py
22 0.468862 1 Lu pz 21 -0.451506 1 Lu py
Vector 105 Occ=0.000000D+00 E= 6.280054D+00
MO Center= 1.7D+00, 3.9D-10, 3.8D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.096885 2 F py 128 1.056283 2 F pz
123 -0.905913 2 F py 124 -0.872380 2 F pz
131 -0.695138 2 F py 132 -0.669407 2 F pz
24 -0.630189 1 Lu py 25 -0.606862 1 Lu pz
21 -0.468862 1 Lu py 22 -0.451506 1 Lu pz
Vector 106 Occ=0.000000D+00 E= 6.427259D+00
MO Center= 1.2D+00, 2.0D-09, 2.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.244456 1 Lu px 88 -6.777933 1 Lu fxyy
90 -6.777933 1 Lu fxzz 85 -6.402892 1 Lu fxxx
20 5.084971 1 Lu px 26 4.412814 1 Lu px
95 -3.980069 1 Lu fxxx 98 -3.493563 1 Lu fxyy
100 -3.493563 1 Lu fxzz 75 -2.562830 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.778838D+00
MO Center= -1.1D-01, 1.7D-09, 1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.170627 1 Lu pz 24 18.722005 1 Lu py
87 -12.554746 1 Lu fxxz 92 -12.558500 1 Lu fyyz
94 -12.558472 1 Lu fzzz 86 -12.260946 1 Lu fxxy
91 -12.264585 1 Lu fyyy 93 -12.264612 1 Lu fyzz
22 10.345552 1 Lu pz 21 10.103450 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.778838D+00
MO Center= -1.1D-01, 4.9D-10, 5.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.170627 1 Lu py 25 -18.722005 1 Lu pz
86 -12.554746 1 Lu fxxy 91 -12.558472 1 Lu fyyy
93 -12.558500 1 Lu fyzz 87 12.260946 1 Lu fxxz
92 12.264612 1 Lu fyyz 94 12.264585 1 Lu fzzz
21 10.345552 1 Lu py 22 -10.103450 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.877531D+00
MO Center= -8.3D-02, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.141357 1 Lu px 85 -16.567104 1 Lu fxxx
88 -16.417297 1 Lu fxyy 90 -16.417297 1 Lu fxzz
20 13.448442 1 Lu px 26 9.030631 1 Lu px
98 -8.438324 1 Lu fxyy 100 -8.438324 1 Lu fxzz
95 -8.136252 1 Lu fxxx 75 -6.386720 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.976626D+00
MO Center= -1.1D-01, -2.4D-09, -2.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.607075 1 Lu dyz 45 -4.778174 1 Lu dyz
109 -4.779023 1 Lu gxxyz 116 -4.794413 1 Lu gyyyz
118 -4.794413 1 Lu gyzzz 57 1.728998 1 Lu dyz
39 1.542147 1 Lu dyz 63 -0.331548 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.976657D+00
MO Center= -1.1D-01, 1.7D-10, -4.9D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.803486 1 Lu dyy 52 -3.803486 1 Lu dzz
44 -2.389077 1 Lu dyy 46 2.389077 1 Lu dzz
108 -2.389380 1 Lu gxxyy 110 2.389380 1 Lu gxxzz
115 -2.397125 1 Lu gyyyy 119 2.397125 1 Lu gzzzz
56 0.864410 1 Lu dyy 58 -0.864410 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.000195D+00
MO Center= -1.0D-01, -4.8D-09, -4.7D-09, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.405440 1 Lu dxy 49 5.344165 1 Lu dxz
111 -3.430396 1 Lu gxyyy 113 -3.430461 1 Lu gxyzz
106 -3.408857 1 Lu gxxxy 42 -3.390026 1 Lu dxy
112 -3.391574 1 Lu gxyyz 114 -3.391509 1 Lu gxzzz
107 -3.370215 1 Lu gxxxz 43 -3.351598 1 Lu dxz
Vector 113 Occ=0.000000D+00 E= 7.000195D+00
MO Center= -1.0D-01, 8.7D-11, -1.4D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.405440 1 Lu dxz 48 5.344165 1 Lu dxy
112 3.430461 1 Lu gxyyz 114 3.430396 1 Lu gxzzz
107 3.408857 1 Lu gxxxz 43 3.390026 1 Lu dxz
111 -3.391509 1 Lu gxyyy 113 -3.391574 1 Lu gxyzz
106 -3.370215 1 Lu gxxxy 42 -3.351598 1 Lu dxy
Vector 114 Occ=0.000000D+00 E= 7.341005D+00
MO Center= 2.3D-01, 2.2D-09, 2.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.768454 1 Lu dxx 105 -3.250787 1 Lu gxxxx
41 -2.552761 1 Lu dxx 117 2.525102 1 Lu gyyzz
50 -1.857050 1 Lu dyy 52 -1.857050 1 Lu dzz
44 1.358597 1 Lu dyy 46 1.358597 1 Lu dzz
115 1.262562 1 Lu gyyyy 119 1.262562 1 Lu gzzzz
Vector 115 Occ=0.000000D+00 E= 8.629084D+00
MO Center= -1.1D-01, -2.5D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.076546 1 Lu s 7 37.445282 1 Lu s
6 -31.187599 1 Lu s 47 -20.650685 1 Lu dxx
50 -20.291351 1 Lu dyy 52 -20.291351 1 Lu dzz
44 -14.606868 1 Lu dyy 46 -14.606868 1 Lu dzz
41 -14.432031 1 Lu dxx 9 6.789217 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.886158D+00
MO Center= 1.7D+00, -2.8D-13, -2.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974655 2 F dyy 142 -0.974655 2 F dzz
146 -0.453149 2 F dyy 148 0.453149 2 F dzz
78 -0.077543 1 Lu fxyy 80 0.077543 1 Lu fxzz
98 0.076156 1 Lu fxyy 100 -0.076156 1 Lu fxzz
108 0.073296 1 Lu gxxyy 110 -0.073296 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.886159D+00
MO Center= 1.7D+00, -3.5D-13, -3.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949310 2 F dyz 147 -0.906298 2 F dyz
79 -0.155100 1 Lu fxyz 99 0.152312 1 Lu fxyz
109 0.146582 1 Lu gxxyz 69 0.114902 1 Lu fxyz
116 -0.098176 1 Lu gyyyz 118 -0.098176 1 Lu gyzzz
57 0.069926 1 Lu dyz 51 0.054476 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.088361D+00
MO Center= 1.7D+00, 1.1D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.417555 2 F dxz 138 1.370096 2 F dxy
145 -0.779117 2 F dxz 144 -0.753032 2 F dxy
107 -0.290313 1 Lu gxxxz 106 -0.280593 1 Lu gxxxy
28 -0.212855 1 Lu pz 27 -0.205729 1 Lu py
97 -0.205312 1 Lu fxxz 96 -0.198438 1 Lu fxxy
Vector 119 Occ=0.000000D+00 E= 9.088361D+00
MO Center= 1.7D+00, 9.7D-13, 9.0D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.417555 2 F dxy 139 -1.370096 2 F dxz
144 -0.779117 2 F dxy 145 0.753032 2 F dxz
106 -0.290313 1 Lu gxxxy 107 0.280593 1 Lu gxxxz
27 -0.212855 1 Lu py 28 0.205729 1 Lu pz
96 -0.205312 1 Lu fxxy 97 0.198438 1 Lu fxxz
Vector 120 Occ=0.000000D+00 E= 9.661954D+00
MO Center= 1.7D+00, -9.1D-13, -3.8D-13, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.317833 1 Lu s 7 2.319272 1 Lu s
129 2.112967 2 F s 6 -1.997656 1 Lu s
26 -1.534217 1 Lu px 50 -1.509628 1 Lu dyy
52 -1.509628 1 Lu dzz 20 -1.481644 1 Lu px
85 1.262326 1 Lu fxxx 130 -1.255037 2 F px
Vector 121 Occ=0.000000D+00 E= 1.067317D+01
MO Center= -1.1D-01, -1.0D-10, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.230722 1 Lu fyyz 92 -2.245803 1 Lu fyyz
83 -2.088406 1 Lu fyzz 72 -1.734461 1 Lu fyyz
93 1.451734 1 Lu fyzz 73 1.121192 1 Lu fyzz
84 -1.077351 1 Lu fzzz 94 0.748147 1 Lu fzzz
102 0.710289 1 Lu fyyz 81 0.696422 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067317D+01
MO Center= -1.1D-01, -6.6D-11, -5.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.230722 1 Lu fyzz 93 -2.245803 1 Lu fyzz
82 2.088406 1 Lu fyyz 73 -1.734461 1 Lu fyzz
92 -1.451734 1 Lu fyyz 72 -1.121192 1 Lu fyyz
81 -1.077351 1 Lu fyyy 91 0.748147 1 Lu fyyy
103 0.710289 1 Lu fyzz 84 -0.696422 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.068639D+01
MO Center= -1.1D-01, -4.0D-10, -4.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284345 1 Lu fxyz 89 -4.380727 1 Lu fxyz
69 -3.369151 1 Lu fxyz 99 1.398900 1 Lu fxyz
147 -0.070942 2 F dyz 141 0.069932 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.068647D+01
MO Center= -1.1D-01, -2.3D-10, -2.3D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142176 1 Lu fxyy 80 -3.142176 1 Lu fxzz
88 -2.190381 1 Lu fxyy 90 2.190381 1 Lu fxzz
68 -1.684570 1 Lu fxyy 70 1.684570 1 Lu fxzz
98 0.699453 1 Lu fxyy 100 -0.699453 1 Lu fxzz
146 -0.035469 2 F dyy 148 0.035469 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.076556D+01
MO Center= -1.1D-01, -2.1D-10, -2.2D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.877287 1 Lu fxxz 76 2.835608 1 Lu fxxy
87 -2.013435 1 Lu fxxz 86 -1.984269 1 Lu fxxy
67 -1.510558 1 Lu fxxz 66 -1.488677 1 Lu fxxy
97 0.767655 1 Lu fxxz 96 0.756535 1 Lu fxxy
82 -0.687227 1 Lu fyyz 84 -0.686989 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.076556D+01
MO Center= -1.1D-01, -4.6D-11, -5.3D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.877287 1 Lu fxxy 77 -2.835608 1 Lu fxxz
86 -2.013435 1 Lu fxxy 87 1.984269 1 Lu fxxz
66 -1.510558 1 Lu fxxy 67 1.488677 1 Lu fxxz
96 0.767655 1 Lu fxxy 97 -0.756535 1 Lu fxxz
81 -0.686989 1 Lu fyyy 83 -0.687227 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.094898D+01
MO Center= -1.2D-01, -3.4D-10, -3.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.415618 1 Lu fxyy 80 2.415618 1 Lu fxzz
88 -2.116150 1 Lu fxyy 90 -2.116150 1 Lu fxzz
75 -1.772368 1 Lu fxxx 68 -1.306748 1 Lu fxyy
70 -1.306748 1 Lu fxzz 98 1.228118 1 Lu fxyy
100 1.228118 1 Lu fxzz 85 1.159447 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.328624D+01
MO Center= -1.1D-01, -5.8D-10, -6.1D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.611088 1 Lu pz 21 22.416511 1 Lu py
25 17.061894 1 Lu pz 24 16.198666 1 Lu py
87 -14.001124 1 Lu fxxz 92 -13.995596 1 Lu fyyz
94 -13.995666 1 Lu fzzz 86 -13.292753 1 Lu fxxy
91 -13.287571 1 Lu fyyy 93 -13.287504 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.328624D+01
MO Center= -1.1D-01, 3.2D-12, 2.2D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.611088 1 Lu py 22 -22.416511 1 Lu pz
24 17.061894 1 Lu py 25 -16.198666 1 Lu pz
86 -14.001124 1 Lu fxxy 91 -13.995666 1 Lu fyyy
93 -13.995596 1 Lu fyzz 87 13.292752 1 Lu fxxz
92 13.287504 1 Lu fyyz 94 13.287571 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.333972D+01
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.678249 1 Lu px 23 23.822751 1 Lu px
85 -19.544142 1 Lu fxxx 88 -19.480656 1 Lu fxyy
90 -19.480656 1 Lu fxzz 75 -14.027213 1 Lu fxxx
78 -14.070592 1 Lu fxyy 80 -14.070592 1 Lu fxzz
17 -10.982496 1 Lu px 26 6.541428 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009710D+01
MO Center= -1.1D-01, 4.5D-10, 4.7D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.389992 1 Lu s 7 32.108639 1 Lu s
41 -15.224967 1 Lu dxx 44 -15.244551 1 Lu dyy
46 -15.244551 1 Lu dzz 47 -15.121329 1 Lu dxx
50 -15.076016 1 Lu dyy 52 -15.076016 1 Lu dzz
6 -12.473408 1 Lu s 5 -11.176164 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282769D+01
MO Center= 1.7D+00, 2.1D-12, 2.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.441120 2 F s 129 5.937328 2 F s
133 -3.595044 2 F s 137 -3.375654 2 F dxx
140 -3.375573 2 F dyy 142 -3.375573 2 F dzz
143 -2.811925 2 F dxx 146 -2.808703 2 F dyy
148 -2.808703 2 F dzz 121 -2.131772 2 F s
Vector 133 Occ=0.000000D+00 E= 2.506017D+01
MO Center= -1.1D-01, -1.0D-11, -9.2D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.246361 1 Lu py 22 -23.331111 1 Lu pz
24 11.641603 1 Lu py 76 -11.289810 1 Lu fxxy
81 -11.290009 1 Lu fyyy 83 -11.290020 1 Lu fyzz
25 -11.202157 1 Lu pz 77 10.863644 1 Lu fxxz
82 10.863845 1 Lu fyyz 84 10.863835 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.506017D+01
MO Center= -1.1D-01, -2.7D-10, -2.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.246361 1 Lu pz 21 23.331111 1 Lu py
25 11.641603 1 Lu pz 77 -11.289810 1 Lu fxxz
82 -11.290020 1 Lu fyyz 84 -11.290009 1 Lu fzzz
24 11.202157 1 Lu py 76 -10.863644 1 Lu fxxy
81 -10.863835 1 Lu fyyy 83 -10.863845 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.510024D+01
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.862402 1 Lu px 23 16.424816 1 Lu px
75 -15.760095 1 Lu fxxx 78 -15.778130 1 Lu fxyy
80 -15.778130 1 Lu fxzz 85 -15.056134 1 Lu fxxx
88 -15.024506 1 Lu fxyy 90 -15.024506 1 Lu fxzz
26 4.253149 1 Lu px 98 -4.190906 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.438487D+01
MO Center= -1.1D-01, -9.5D-10, -9.8D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 22.970173 1 Lu pz 21 22.246445 1 Lu py
77 -13.511965 1 Lu fxxz 82 -13.511605 1 Lu fyyz
84 -13.511603 1 Lu fzzz 76 -13.086239 1 Lu fxxy
81 -13.085889 1 Lu fyyy 83 -13.085891 1 Lu fyzz
19 12.762345 1 Lu pz 18 12.360238 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.438487D+01
MO Center= -1.1D-01, 2.8D-12, -2.1D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.970173 1 Lu py 22 -22.246445 1 Lu pz
76 -13.511965 1 Lu fxxy 81 -13.511603 1 Lu fyyy
83 -13.511605 1 Lu fyzz 77 13.086239 1 Lu fxxz
82 13.085891 1 Lu fyyz 84 13.085889 1 Lu fzzz
18 12.762345 1 Lu py 19 -12.360238 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.444302D+01
MO Center= -1.1D-01, -9.2D-11, -9.2D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.174934 1 Lu px 75 -18.907146 1 Lu fxxx
78 -18.913919 1 Lu fxyy 80 -18.913919 1 Lu fxzz
17 17.715812 1 Lu px 65 -17.100315 1 Lu fxxx
68 -17.098690 1 Lu fxyy 70 -17.098690 1 Lu fxzz
23 13.896052 1 Lu px 85 -13.123261 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.093977D+01
MO Center= -1.1D-01, 1.4D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300824 1 Lu s 35 -8.061305 1 Lu dxx
38 -8.061199 1 Lu dyy 40 -8.061199 1 Lu dzz
8 3.424535 1 Lu s 5 2.681619 1 Lu s
2 -2.312274 1 Lu s 7 2.272450 1 Lu s
3 2.080003 1 Lu s 41 -1.834831 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488888D+01
MO Center= 1.7D+00, 6.3D-15, -5.1D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170134 2 F s 129 5.018672 2 F s
121 -4.202756 2 F s 133 -3.274137 2 F s
120 2.760916 2 F s 143 -2.153051 2 F dxx
146 -2.145261 2 F dyy 148 -2.145261 2 F dzz
137 -2.088206 2 F dxx 140 -2.089161 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032691D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.982806 1 Lu s 3 -11.333558 1 Lu s
7 10.729497 1 Lu s 5 -9.129715 1 Lu s
4 8.413576 1 Lu s 6 -7.587392 1 Lu s
2 6.420176 1 Lu s 41 -4.960286 1 Lu dxx
44 -4.966829 1 Lu dyy 46 -4.966829 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264332D+02
MO Center= -1.1D-01, 2.3D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.509330 1 Lu pz 21 9.234413 1 Lu py
16 5.197500 1 Lu pz 15 5.047240 1 Lu py
25 4.104106 1 Lu pz 77 -4.077738 1 Lu fxxz
82 -4.077540 1 Lu fyyz 84 -4.077539 1 Lu fzzz
24 3.985455 1 Lu py 76 -3.959850 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264332D+02
MO Center= -1.1D-01, 7.7D-13, 9.0D-14, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.509330 1 Lu py 22 -9.234413 1 Lu pz
15 5.197500 1 Lu py 16 -5.047240 1 Lu pz
24 4.104106 1 Lu py 76 -4.077738 1 Lu fxxy
81 -4.077539 1 Lu fyyy 83 -4.077540 1 Lu fyzz
25 -3.985455 1 Lu pz 77 3.959850 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264511D+02
MO Center= -1.1D-01, -1.1D-10, -1.1D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.359187 1 Lu px 14 7.241395 1 Lu px
23 5.823118 1 Lu px 75 -5.737651 1 Lu fxxx
78 -5.740626 1 Lu fxyy 80 -5.740626 1 Lu fxzz
85 -5.436504 1 Lu fxxx 88 -5.429143 1 Lu fxyy
90 -5.429143 1 Lu fxzz 11 4.675286 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540637D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313947 1 Lu s 3 18.950608 1 Lu s
35 -18.180334 1 Lu dxx 38 -18.180188 1 Lu dyy
40 -18.180188 1 Lu dzz 2 -14.813101 1 Lu s
4 -8.170584 1 Lu s 5 7.901594 1 Lu s
8 6.247693 1 Lu s 7 3.550620 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387291D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.191145 1 Lu s 35 -86.265440 1 Lu dxx
38 -86.262036 1 Lu dyy 40 -86.262036 1 Lu dzz
8 60.615801 1 Lu s 7 41.491242 1 Lu s
2 -34.741744 1 Lu s 3 32.216724 1 Lu s
41 -27.930714 1 Lu dxx 44 -27.948792 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.725886D+02
MO Center= -1.2D-01, -3.0D-11, -3.1D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.322225 1 Lu s 35 -66.637466 1 Lu dxx
38 -66.634347 1 Lu dyy 40 -66.634347 1 Lu dzz
8 52.293140 1 Lu s 7 36.645868 1 Lu s
41 -23.699515 1 Lu dxx 44 -23.716097 1 Lu dyy
46 -23.716097 1 Lu dzz 47 -16.134634 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541636D+01
MO Center= 1.8D+00, -1.3D-13, -6.7D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550071 2 F s 121 0.467638 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953755D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020231 1 Lu s 5 -1.001505 1 Lu s
3 -0.598885 1 Lu s 6 -0.447404 1 Lu s
2 0.207778 1 Lu s 8 0.052927 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.294947D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324213 1 Lu pz
18 -0.269804 1 Lu py 19 0.262628 1 Lu pz
12 0.205386 1 Lu py 13 -0.199924 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.294947D+01
MO Center= -1.1D-01, 1.5D-09, 1.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324213 1 Lu py
19 -0.269804 1 Lu pz 18 -0.262628 1 Lu py
13 0.205386 1 Lu pz 12 0.199924 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294345D+01
MO Center= -1.1D-01, -4.1D-10, -4.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465084 1 Lu px 17 -0.376358 1 Lu px
11 0.286733 1 Lu px 20 0.030851 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.267498D+00
MO Center= -1.1D-01, -1.6D-10, -1.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722951 1 Lu dyy 40 -0.722951 1 Lu dzz
44 0.199999 1 Lu dyy 46 -0.199999 1 Lu dzz
50 0.045141 1 Lu dyy 52 -0.045141 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.267498D+00
MO Center= -1.1D-01, 1.9D-10, 1.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445902 1 Lu dyz 45 0.399998 1 Lu dyz
51 0.090282 1 Lu dyz 109 -0.026433 1 Lu gxxyz
116 -0.025696 1 Lu gyyyz 118 -0.025696 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.263649D+00
MO Center= -1.1D-01, -3.0D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025702 1 Lu dxz 36 1.019885 1 Lu dxy
43 -0.283115 1 Lu dxz 42 0.281510 1 Lu dxy
49 -0.064104 1 Lu dxz 48 0.063741 1 Lu dxy
Vector 9 Occ=1.000000D+00 E=-6.263649D+00
MO Center= -1.1D-01, -1.8D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025702 1 Lu dxy 37 1.019885 1 Lu dxz
42 0.283115 1 Lu dxy 43 0.281510 1 Lu dxz
48 0.064104 1 Lu dxy 49 0.063741 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.262379D+00
MO Center= -1.1D-01, -1.6D-10, -1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835508 1 Lu dxx 38 -0.417625 1 Lu dyy
40 -0.417625 1 Lu dzz 41 0.231165 1 Lu dxx
44 -0.113755 1 Lu dyy 46 -0.113755 1 Lu dzz
47 0.054709 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.844897D+00
MO Center= -1.1D-01, 1.2D-09, 1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776563 1 Lu s 8 -0.773757 1 Lu s
7 -0.613526 1 Lu s 4 -0.530682 1 Lu s
6 0.329762 1 Lu s 3 0.276957 1 Lu s
2 -0.086605 1 Lu s 117 0.044079 1 Lu gyyzz
108 0.042175 1 Lu gxxyy 110 0.042175 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.664718D+00
MO Center= 2.1D-01, -1.7D-10, -1.7D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446385 1 Lu px 20 0.390893 1 Lu px
14 0.313273 1 Lu px 125 0.223165 2 F s
129 0.157522 2 F s 11 0.154251 1 Lu px
17 -0.097717 1 Lu px 26 0.082949 1 Lu px
121 -0.075836 2 F s 85 0.059363 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.631130D+00
MO Center= -1.2D-01, -1.5D-09, -1.5D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.344183 1 Lu pz 24 0.338328 1 Lu py
22 0.311224 1 Lu pz 21 0.305929 1 Lu py
16 0.253849 1 Lu pz 15 0.249530 1 Lu py
13 0.124953 1 Lu pz 12 0.122827 1 Lu py
28 0.085275 1 Lu pz 27 0.083824 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.631130D+00
MO Center= -1.2D-01, -3.8D-11, -1.8D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.344183 1 Lu py 25 -0.338328 1 Lu pz
21 0.311224 1 Lu py 22 -0.305929 1 Lu pz
15 0.253849 1 Lu py 16 -0.249530 1 Lu pz
12 0.124953 1 Lu py 13 -0.122827 1 Lu pz
27 0.085275 1 Lu py 28 -0.083824 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.441569D+00
MO Center= 1.4D+00, 1.2D-10, 1.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533643 2 F s 129 0.425881 2 F s
23 -0.226694 1 Lu px 20 -0.196980 1 Lu px
121 -0.179406 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057993 1 Lu px 88 -0.058223 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513613D-01
MO Center= -1.1D-01, 9.1D-10, 9.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217488 1 Lu fyzz 72 1.056748 1 Lu fyyz
83 0.560534 1 Lu fyzz 82 0.486529 1 Lu fyyz
71 -0.405967 1 Lu fyyy 93 0.399274 1 Lu fyzz
74 -0.352369 1 Lu fzzz 92 0.346560 1 Lu fyyz
81 -0.186894 1 Lu fyyy 84 -0.162219 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.513613D-01
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217488 1 Lu fyyz 73 -1.056748 1 Lu fyzz
82 0.560534 1 Lu fyyz 83 -0.486529 1 Lu fyzz
74 -0.405968 1 Lu fzzz 92 0.399274 1 Lu fyyz
71 0.352370 1 Lu fyyy 93 -0.346560 1 Lu fyzz
84 -0.186894 1 Lu fzzz 81 0.162219 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.476938D-01
MO Center= -1.1D-01, -1.6D-10, -1.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634429 1 Lu fxyz 79 1.211570 1 Lu fxyz
89 0.863339 1 Lu fxyz 99 0.329768 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476873D-01
MO Center= -1.1D-01, -8.3D-10, -8.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317215 1 Lu fxyy 70 -1.317216 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164884 1 Lu fxyy 100 -0.164884 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460406D-01
MO Center= -1.1D-01, 5.6D-11, -1.9D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.203672 1 Lu fxxy 67 -1.144901 1 Lu fxxz
76 0.552337 1 Lu fxxy 77 -0.525369 1 Lu fxxz
86 0.392027 1 Lu fxxy 87 -0.372886 1 Lu fxxz
71 -0.300889 1 Lu fyyy 73 -0.301415 1 Lu fyzz
72 0.286698 1 Lu fyyz 74 0.286198 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460406D-01
MO Center= -1.1D-01, 6.4D-09, 6.8D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203672 1 Lu fxxz 66 1.144901 1 Lu fxxy
77 0.552337 1 Lu fxxz 76 0.525369 1 Lu fxxy
87 0.392027 1 Lu fxxz 86 0.372886 1 Lu fxxy
72 -0.301415 1 Lu fyyz 74 -0.300889 1 Lu fzzz
71 -0.286198 1 Lu fyyy 73 -0.286698 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454947D-01
MO Center= -8.5D-02, -6.3D-09, -6.5D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011851 1 Lu fxyy 70 1.011851 1 Lu fxzz
65 -0.675045 1 Lu fxxx 78 0.464314 1 Lu fxyy
80 0.464314 1 Lu fxzz 88 0.333067 1 Lu fxyy
90 0.333067 1 Lu fxzz 75 -0.310676 1 Lu fxxx
85 -0.220384 1 Lu fxxx 98 0.121025 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152144D-01
MO Center= 1.6D+00, 6.2D-10, 6.2D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432126 2 F px 130 0.357006 2 F px
122 0.295388 2 F px 53 -0.152640 1 Lu dxx
68 -0.129489 1 Lu fxyy 70 -0.129489 1 Lu fxzz
23 0.116426 1 Lu px 8 0.110717 1 Lu s
9 -0.096566 1 Lu s 5 -0.090710 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021736D-01
MO Center= 1.6D+00, 4.1D-11, 3.4D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.307336 2 F pz 127 0.305491 2 F py
132 -0.281645 2 F pz 131 0.279954 2 F py
124 -0.211488 2 F pz 123 0.210219 2 F py
55 -0.129666 1 Lu dxz 54 0.128888 1 Lu dxy
67 0.099614 1 Lu fxxz 66 -0.099016 1 Lu fxxy
Vector 25 Occ=1.000000D+00 E=-7.021736D-01
MO Center= 1.6D+00, -4.1D-10, -4.0D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307336 2 F py 128 0.305491 2 F pz
131 0.281645 2 F py 132 0.279954 2 F pz
123 0.211488 2 F py 124 0.210219 2 F pz
54 0.129666 1 Lu dxy 55 0.128888 1 Lu dxz
66 -0.099614 1 Lu fxxy 67 -0.099016 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.563872D-01
MO Center= -2.8D-01, -4.8D-09, -4.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.726897 1 Lu s 8 -1.394817 1 Lu s
7 -0.926892 1 Lu s 133 -0.869522 2 F s
26 -0.712818 1 Lu px 6 0.626108 1 Lu s
29 0.550122 1 Lu px 50 0.432367 1 Lu dyy
52 0.432367 1 Lu dzz 98 0.323465 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629522D-01
MO Center= -1.2D-01, -1.0D-08, -1.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588992 1 Lu dyy 58 -0.588992 1 Lu dzz
50 0.284213 1 Lu dyy 52 -0.284213 1 Lu dzz
62 0.248274 1 Lu dyy 64 -0.248274 1 Lu dzz
38 -0.189167 1 Lu dyy 40 0.189167 1 Lu dzz
108 -0.085269 1 Lu gxxyy 110 0.085269 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629410D-01
MO Center= -1.2D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177676 1 Lu dyz 51 0.568447 1 Lu dyz
63 0.496884 1 Lu dyz 39 -0.378317 1 Lu dyz
109 -0.170476 1 Lu gxxyz 116 -0.152114 1 Lu gyyyz
118 -0.152114 1 Lu gyzzz 45 0.097462 1 Lu dyz
99 -0.059265 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316621D-01
MO Center= -1.0D+00, -2.3D-07, -2.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.932185 1 Lu px 29 0.777464 1 Lu px
95 -0.550266 1 Lu fxxx 98 -0.546007 1 Lu fxyy
100 -0.546007 1 Lu fxzz 133 -0.408101 2 F s
53 -0.400245 1 Lu dxx 85 -0.314776 1 Lu fxxx
88 -0.314899 1 Lu fxyy 90 -0.314899 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310793D-01
MO Center= -6.4D-01, 2.3D-07, 2.3D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.856802 1 Lu py 28 0.858648 1 Lu pz
54 -0.668816 1 Lu dxy 55 -0.670258 1 Lu dxz
101 -0.404505 1 Lu fyyy 102 -0.405365 1 Lu fyyz
103 -0.404494 1 Lu fyzz 104 -0.405377 1 Lu fzzz
96 -0.388068 1 Lu fxxy 97 -0.388904 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310793D-01
MO Center= -6.4D-01, 4.0D-09, 6.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.858648 1 Lu py 28 -0.856802 1 Lu pz
54 -0.670258 1 Lu dxy 55 0.668816 1 Lu dxz
101 -0.405377 1 Lu fyyy 102 0.404494 1 Lu fyyz
103 -0.405365 1 Lu fyzz 104 0.404505 1 Lu fzzz
96 -0.388904 1 Lu fxxy 97 0.388068 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847449D-01
MO Center= 4.7D-01, 1.7D-08, 1.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.555097 1 Lu dxy 61 0.546768 1 Lu dxz
30 0.502839 1 Lu py 31 0.495295 1 Lu pz
27 0.482854 1 Lu py 28 0.475610 1 Lu pz
54 0.368988 1 Lu dxy 55 0.363452 1 Lu dxz
96 -0.332698 1 Lu fxxy 97 -0.327707 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.847449D-01
MO Center= 4.7D-01, 3.2D-09, 3.6D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.555097 1 Lu dxz 60 0.546768 1 Lu dxy
31 -0.502839 1 Lu pz 30 0.495295 1 Lu py
28 -0.482854 1 Lu pz 27 0.475610 1 Lu py
55 -0.368988 1 Lu dxz 54 0.363452 1 Lu dxy
97 0.332698 1 Lu fxxz 96 -0.327707 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.682080D-02
MO Center= 1.7D+00, -3.4D-09, -3.6D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574826 1 Lu s 133 -1.440828 2 F s
29 0.928863 1 Lu px 9 0.802734 1 Lu s
32 0.716685 1 Lu px 62 -0.528748 1 Lu dyy
64 -0.528748 1 Lu dzz 56 -0.440613 1 Lu dyy
58 -0.440613 1 Lu dzz 59 0.408450 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.024968D-03
MO Center= -2.3D+00, -4.5D-08, -4.9D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667261 1 Lu s 62 -1.373851 1 Lu dyy
64 -1.373851 1 Lu dzz 9 1.278294 1 Lu s
59 -1.207544 1 Lu dxx 53 -0.889791 1 Lu dxx
29 0.880856 1 Lu px 32 -0.874190 1 Lu px
56 -0.678138 1 Lu dyy 58 -0.678138 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.073107D-03
MO Center= 3.6D-01, 4.3D-08, 4.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.999027 1 Lu pz 33 0.981990 1 Lu py
31 -0.920049 1 Lu pz 30 -0.904358 1 Lu py
61 0.337352 1 Lu dxz 60 0.331599 1 Lu dxy
55 -0.283948 1 Lu dxz 54 -0.279106 1 Lu dxy
25 0.250465 1 Lu pz 24 0.246193 1 Lu py
Vector 37 Occ=0.000000D+00 E= 1.073107D-03
MO Center= 3.6D-01, -1.5D-09, 1.3D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.999027 1 Lu py 34 0.981990 1 Lu pz
30 0.920049 1 Lu py 31 -0.904358 1 Lu pz
60 -0.337352 1 Lu dxy 61 0.331599 1 Lu dxz
54 0.283948 1 Lu dxy 55 -0.279106 1 Lu dxz
24 -0.250465 1 Lu py 25 0.246193 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 2.740020D-02
MO Center= 8.1D-01, -5.2D-09, -5.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671191 1 Lu px 133 -2.902173 2 F s
10 -2.466734 1 Lu s 59 2.159001 1 Lu dxx
9 1.834373 1 Lu s 26 -1.273282 1 Lu px
32 -1.236986 1 Lu px 134 0.845742 2 F px
62 0.665578 1 Lu dyy 64 0.665578 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.197753D-02
MO Center= -5.5D-01, -4.0D-09, -4.2D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.306303 1 Lu py 28 1.311037 1 Lu pz
60 -1.265996 1 Lu dxy 61 -1.270584 1 Lu dxz
30 -0.698122 1 Lu py 31 -0.700652 1 Lu pz
54 0.578082 1 Lu dxy 55 0.580177 1 Lu dxz
101 -0.569929 1 Lu fyyy 102 -0.572047 1 Lu fyyz
Vector 40 Occ=0.000000D+00 E= 7.197753D-02
MO Center= -5.5D-01, -1.1D-08, -1.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.311037 1 Lu py 28 -1.306303 1 Lu pz
60 -1.270584 1 Lu dxy 61 1.265996 1 Lu dxz
30 -0.700652 1 Lu py 31 0.698122 1 Lu pz
54 0.580177 1 Lu dxy 55 -0.578082 1 Lu dxz
101 -0.571994 1 Lu fyyy 102 0.569981 1 Lu fyyz
Vector 41 Occ=0.000000D+00 E= 8.314068D-02
MO Center= -1.1D-01, 1.3D-08, 1.3D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827377 1 Lu dyz 57 -0.858595 1 Lu dyz
51 -0.436773 1 Lu dyz 39 0.338356 1 Lu dyz
45 -0.150263 1 Lu dyz 116 -0.065301 1 Lu gyyyz
118 -0.065301 1 Lu gyzzz 109 -0.058924 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323758D-02
MO Center= -1.1D-01, 1.0D-08, 1.0D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913711 1 Lu dyy 64 -0.913711 1 Lu dzz
56 -0.429178 1 Lu dyy 58 0.429178 1 Lu dzz
50 -0.218335 1 Lu dyy 52 0.218335 1 Lu dzz
38 0.169158 1 Lu dyy 40 -0.169158 1 Lu dzz
44 -0.075137 1 Lu dyy 46 0.075137 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886780D-02
MO Center= 1.4D-01, -3.9D-09, -3.9D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.436370 1 Lu s 133 -2.131362 2 F s
59 1.393204 1 Lu dxx 134 1.236366 2 F px
29 1.133699 1 Lu px 26 0.939459 1 Lu px
62 -0.710050 1 Lu dyy 64 -0.710050 1 Lu dzz
53 -0.611432 1 Lu dxx 95 -0.374950 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415935D-01
MO Center= 6.1D-01, 1.6D-09, 1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890199 1 Lu s 59 -2.733883 1 Lu dxx
10 1.914450 1 Lu s 62 -1.414274 1 Lu dyy
64 -1.414274 1 Lu dzz 133 1.403602 2 F s
134 1.329938 2 F px 32 -0.890704 1 Lu px
26 0.885402 1 Lu px 56 -0.833894 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702650D-01
MO Center= 1.5D+00, -1.1D-09, -1.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.573156 2 F py 136 1.577114 2 F pz
60 -1.432890 1 Lu dxy 61 -1.436494 1 Lu dxz
30 -0.607568 1 Lu py 31 -0.609096 1 Lu pz
131 -0.389658 2 F py 132 -0.390639 2 F pz
27 0.254459 1 Lu py 28 0.255099 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.702650D-01
MO Center= 1.5D+00, -1.1D-10, 3.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.577114 2 F py 136 1.573156 2 F pz
60 1.436494 1 Lu dxy 61 -1.432890 1 Lu dxz
30 0.609096 1 Lu py 31 -0.607568 1 Lu pz
131 0.390639 2 F py 132 -0.389658 2 F pz
27 -0.255099 1 Lu py 28 0.254459 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.903954D-01
MO Center= 6.7D-01, -9.9D-10, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.212006 1 Lu s 9 2.676640 1 Lu s
62 -2.629143 1 Lu dyy 64 -2.629143 1 Lu dzz
59 -2.268418 1 Lu dxx 134 -1.537251 2 F px
133 1.229234 2 F s 56 -1.095661 1 Lu dyy
58 -1.095661 1 Lu dzz 53 -0.945158 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129459D-01
MO Center= 1.0D+00, 1.1D-09, 1.1D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210783 2 F s 9 -11.532883 1 Lu s
29 -6.949653 1 Lu px 134 -4.597971 2 F px
129 -3.231176 2 F s 59 -2.263200 1 Lu dxx
26 -1.659689 1 Lu px 62 1.428151 1 Lu dyy
64 1.428151 1 Lu dzz 56 1.021672 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816320D-01
MO Center= -2.4D-01, 4.5D-09, 4.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.045553 1 Lu pz 27 6.009713 1 Lu py
97 -2.368299 1 Lu fxxz 96 -2.354259 1 Lu fxxy
31 -2.317970 1 Lu pz 102 -2.321951 1 Lu fyyz
104 -2.321744 1 Lu fzzz 30 -2.304229 1 Lu py
101 -2.307980 1 Lu fyyy 103 -2.308186 1 Lu fyzz
Vector 50 Occ=0.000000D+00 E= 3.816320D-01
MO Center= -2.4D-01, 1.5D-09, 1.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.045553 1 Lu py 28 -6.009713 1 Lu pz
96 -2.368299 1 Lu fxxy 97 2.354259 1 Lu fxxz
30 -2.317970 1 Lu py 101 -2.321744 1 Lu fyyy
103 -2.321951 1 Lu fyzz 31 2.304229 1 Lu pz
102 2.308186 1 Lu fyyz 104 2.307980 1 Lu fzzz
Vector 51 Occ=0.000000D+00 E= 4.308631D-01
MO Center= -2.7D-01, 6.8D-09, 6.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794601 1 Lu px 29 -4.884408 1 Lu px
95 -3.894815 1 Lu fxxx 98 -3.704418 1 Lu fxyy
100 -3.704418 1 Lu fxzz 133 3.233218 2 F s
88 -1.508492 1 Lu fxyy 90 -1.508492 1 Lu fxzz
85 -1.480420 1 Lu fxxx 59 -1.305458 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491932D-01
MO Center= -2.4D-01, 1.6D-09, 1.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419215 1 Lu s 53 -4.525192 1 Lu dxx
56 -4.468503 1 Lu dyy 58 -4.468503 1 Lu dzz
59 -4.305791 1 Lu dxx 62 -4.165463 1 Lu dyy
64 -4.165463 1 Lu dzz 10 3.920916 1 Lu s
47 -1.210273 1 Lu dxx 50 -1.180936 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.152960D-01
MO Center= -1.5D-01, -5.6D-11, -2.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652027 1 Lu dyy 58 -1.652027 1 Lu dzz
108 -0.822195 1 Lu gxxyy 110 0.822195 1 Lu gxxzz
115 -0.820889 1 Lu gyyyy 119 0.820889 1 Lu gzzzz
62 -0.634891 1 Lu dyy 64 0.634891 1 Lu dzz
44 -0.296663 1 Lu dyy 46 0.296663 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.153251D-01
MO Center= -1.5D-01, -3.1D-09, -3.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.303789 1 Lu dyz 109 -1.644292 1 Lu gxxyz
116 -1.641468 1 Lu gyyyz 118 -1.641468 1 Lu gyzzz
63 -1.269610 1 Lu dyz 45 -0.593222 1 Lu dyz
39 0.574406 1 Lu dyz 99 -0.489923 1 Lu fxyz
51 -0.398358 1 Lu dyz 69 0.096463 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.605072D-01
MO Center= -2.7D-01, 4.0D-11, 6.4D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.473284 1 Lu s 53 2.303633 1 Lu dxx
26 1.644275 1 Lu px 56 -1.328502 1 Lu dyy
58 -1.328502 1 Lu dzz 129 -1.143299 2 F s
59 -1.041202 1 Lu dxx 23 -0.960107 1 Lu px
117 0.919452 1 Lu gyyzz 134 0.885314 2 F px
Vector 56 Occ=0.000000D+00 E= 7.675923D-01
MO Center= -3.1D-01, -3.3D-09, -3.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342787 1 Lu dxy 55 2.342547 1 Lu dxz
106 -1.127381 1 Lu gxxxy 107 -1.127266 1 Lu gxxxz
111 -1.114519 1 Lu gxyyy 112 -1.114539 1 Lu gxyyz
113 -1.114653 1 Lu gxyzz 114 -1.114405 1 Lu gxzzz
60 -1.055900 1 Lu dxy 61 -1.055792 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.675923D-01
MO Center= -3.1D-01, -8.7D-11, -1.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342547 1 Lu dxy 55 -2.342787 1 Lu dxz
106 -1.127266 1 Lu gxxxy 107 1.127381 1 Lu gxxxz
111 -1.114405 1 Lu gxyyy 112 1.114653 1 Lu gxyyz
113 -1.114539 1 Lu gxyzz 114 1.114519 1 Lu gxzzz
60 -1.055792 1 Lu dxy 61 1.055900 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 7.974906D-01
MO Center= -1.2D-01, -1.2D-09, -1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.917495 1 Lu fyzz 102 1.630374 1 Lu fyyz
101 -0.639836 1 Lu fyyy 104 -0.544028 1 Lu fzzz
73 -0.394627 1 Lu fyzz 72 -0.335537 1 Lu fyyz
93 -0.298458 1 Lu fyzz 92 -0.253768 1 Lu fyyz
71 0.131465 1 Lu fyyy 74 0.111779 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 7.974906D-01
MO Center= -1.2D-01, -1.1D-09, -1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.917495 1 Lu fyyz 103 -1.630374 1 Lu fyzz
104 -0.639836 1 Lu fzzz 101 0.544028 1 Lu fyyy
72 -0.394627 1 Lu fyyz 73 0.335537 1 Lu fyzz
92 -0.298458 1 Lu fyyz 93 0.253768 1 Lu fyzz
74 0.131465 1 Lu fzzz 71 -0.111779 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 8.078444D-01
MO Center= -4.3D-02, 1.7D-09, 1.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.019801 1 Lu fxyy 100 -2.019801 1 Lu fxzz
68 -0.417260 1 Lu fxyy 70 0.417260 1 Lu fxzz
88 -0.307099 1 Lu fxyy 90 0.307099 1 Lu fxzz
56 0.193055 1 Lu dyy 58 -0.193055 1 Lu dzz
108 -0.100057 1 Lu gxxyy 110 0.100057 1 Lu gxxzz
Vector 61 Occ=0.000000D+00 E= 8.079554D-01
MO Center= -4.2D-02, 7.1D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.039196 1 Lu fxyz 69 -0.834518 1 Lu fxyz
89 -0.613888 1 Lu fxyz 57 0.388089 1 Lu dyz
109 -0.201229 1 Lu gxxyz 116 -0.176392 1 Lu gyyyz
118 -0.176392 1 Lu gyzzz 63 -0.147973 1 Lu dyz
147 0.137778 2 F dyz 79 -0.091837 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.517474D-01
MO Center= 2.1D-01, 2.0D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.872141 1 Lu fxxy 97 1.822855 1 Lu fxxz
27 -0.393138 1 Lu py 28 -0.382788 1 Lu pz
66 -0.361095 1 Lu fxxy 67 -0.351589 1 Lu fxxz
54 0.348580 1 Lu dxy 55 0.339403 1 Lu dxz
135 -0.304686 2 F py 136 -0.296665 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.517474D-01
MO Center= 2.1D-01, -4.0D-11, -3.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.872141 1 Lu fxxz 96 1.822855 1 Lu fxxy
28 0.393138 1 Lu pz 27 -0.382788 1 Lu py
67 0.361095 1 Lu fxxz 66 -0.351589 1 Lu fxxy
55 -0.348580 1 Lu dxz 54 0.339403 1 Lu dxy
136 0.304686 2 F pz 135 -0.296665 2 F py
Vector 64 Occ=0.000000D+00 E= 1.167426D+00
MO Center= 1.4D+00, 1.1D-09, 1.1D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.563759 2 F s 9 -4.519260 1 Lu s
95 -3.147337 1 Lu fxxx 29 -3.083381 1 Lu px
129 -2.943401 2 F s 26 2.857385 1 Lu px
23 2.371749 1 Lu px 130 -1.498762 2 F px
88 -1.457617 1 Lu fxyy 90 -1.457617 1 Lu fxzz
Vector 65 Occ=0.000000D+00 E= 1.260504D+00
MO Center= 9.9D-01, 5.0D-08, 4.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.162581 1 Lu s 26 4.321133 1 Lu px
98 -3.317208 1 Lu fxyy 100 -3.317208 1 Lu fxzz
133 -2.802803 2 F s 95 -2.051852 1 Lu fxxx
134 1.830488 2 F px 56 -1.464717 1 Lu dyy
58 -1.464717 1 Lu dzz 23 1.406038 1 Lu px
Vector 66 Occ=0.000000D+00 E= 1.263511D+00
MO Center= 4.1D-01, 4.3D-10, -6.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -8.218005 1 Lu pz 27 7.781250 1 Lu py
97 5.238991 1 Lu fxxz 96 -4.960559 1 Lu fxxy
102 4.939921 1 Lu fyyz 104 4.939832 1 Lu fzzz
101 -4.677299 1 Lu fyyy 103 -4.677383 1 Lu fyzz
25 -3.273536 1 Lu pz 24 3.099560 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.263511D+00
MO Center= 4.1D-01, -2.5D-08, -2.3D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.218006 1 Lu py 28 7.781251 1 Lu pz
96 -5.238992 1 Lu fxxy 97 -4.960560 1 Lu fxxz
101 -4.939832 1 Lu fyyy 103 -4.939922 1 Lu fyzz
102 -4.677384 1 Lu fyyz 104 -4.677299 1 Lu fzzz
24 3.273536 1 Lu py 25 3.099560 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.275268D+00
MO Center= 1.2D+00, -1.0D-07, -1.0D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.530008 1 Lu py 28 5.507868 1 Lu pz
101 -3.355401 1 Lu fyyy 102 -3.341955 1 Lu fyyz
103 -3.355388 1 Lu fyzz 104 -3.341967 1 Lu fzzz
96 -2.646412 1 Lu fxxy 97 -2.635817 1 Lu fxxz
24 1.881353 1 Lu py 25 1.873821 1 Lu pz
Vector 69 Occ=0.000000D+00 E= 1.275268D+00
MO Center= 1.2D+00, 9.4D-10, -1.3D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.507869 1 Lu py 28 -5.530010 1 Lu pz
101 -3.341968 1 Lu fyyy 102 3.355389 1 Lu fyyz
103 -3.341955 1 Lu fyzz 104 3.355402 1 Lu fzzz
96 -2.635818 1 Lu fxxy 97 2.646413 1 Lu fxxz
24 1.873822 1 Lu py 25 -1.881354 1 Lu pz
Vector 70 Occ=0.000000D+00 E= 1.277662D+00
MO Center= 5.3D-01, 7.7D-08, 7.7D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.533960 1 Lu px 95 -6.699820 1 Lu fxxx
98 -6.271860 1 Lu fxyy 100 -6.271860 1 Lu fxzz
23 4.386254 1 Lu px 133 -4.123744 2 F s
129 3.849158 2 F s 88 -3.142924 1 Lu fxyy
90 -3.142924 1 Lu fxzz 85 -3.117055 1 Lu fxxx
Vector 71 Occ=0.000000D+00 E= 1.416628D+00
MO Center= 8.1D-01, 7.0D-10, 7.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.505577 1 Lu px 129 -7.755775 2 F s
133 6.976361 2 F s 98 -6.117503 1 Lu fxyy
100 -6.117503 1 Lu fxzz 29 -4.593629 1 Lu px
95 -3.743709 1 Lu fxxx 130 2.395889 2 F px
134 -2.346587 2 F px 59 -2.265652 1 Lu dxx
Vector 72 Occ=0.000000D+00 E= 1.597946D+00
MO Center= -7.6D-02, 2.6D-10, 2.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.234103 1 Lu s 8 11.675919 1 Lu s
7 7.974308 1 Lu s 6 -7.782504 1 Lu s
50 -6.437888 1 Lu dyy 52 -6.437888 1 Lu dzz
53 -6.409106 1 Lu dxx 47 -6.361523 1 Lu dxx
56 -5.274098 1 Lu dyy 58 -5.274098 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854853D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.742833 1 Lu gxxyz 147 1.649261 2 F dyz
99 -0.488996 1 Lu fxyz 116 -0.250169 1 Lu gyyyz
118 -0.250169 1 Lu gyzzz 69 0.153728 1 Lu fxyz
57 -0.148094 1 Lu dyz 89 -0.133634 1 Lu fxyz
79 0.065916 1 Lu fxyz 51 0.042606 1 Lu dyz
Vector 74 Occ=0.000000D+00 E= 1.854856D+00
MO Center= 1.5D+00, -3.2D-11, -3.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.871297 1 Lu gxxyy 110 -0.871297 1 Lu gxxzz
146 0.824643 2 F dyy 148 -0.824643 2 F dzz
98 -0.244459 1 Lu fxyy 100 0.244459 1 Lu fxzz
115 -0.125029 1 Lu gyyyy 119 0.125029 1 Lu gzzzz
68 0.076865 1 Lu fxyy 70 -0.076865 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.924162D+00
MO Center= 8.5D-01, 3.5D-10, 3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.548691 1 Lu gxxxz 106 1.521948 1 Lu gxxxy
145 -0.978841 2 F dxz 144 -0.961938 2 F dxy
97 -0.630035 1 Lu fxxz 96 -0.619155 1 Lu fxxy
55 -0.562090 1 Lu dxz 54 -0.552383 1 Lu dxy
112 -0.519368 1 Lu gxyyz 114 -0.519713 1 Lu gxzzz
Vector 76 Occ=0.000000D+00 E= 1.924162D+00
MO Center= 8.5D-01, -4.4D-12, -8.6D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.548691 1 Lu gxxxy 107 -1.521948 1 Lu gxxxz
144 -0.978841 2 F dxy 145 0.961938 2 F dxz
96 -0.630035 1 Lu fxxy 97 0.619155 1 Lu fxxz
54 -0.562090 1 Lu dxy 55 0.552383 1 Lu dxz
111 -0.519713 1 Lu gxyyy 113 -0.519368 1 Lu gxyzz
Vector 77 Occ=0.000000D+00 E= 2.263681D+00
MO Center= 4.1D-01, 1.1D-10, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.812444 1 Lu px 95 -2.908898 1 Lu fxxx
8 -2.655927 1 Lu s 26 2.613391 1 Lu px
9 -2.297679 1 Lu s 88 -2.222133 1 Lu fxyy
90 -2.222133 1 Lu fxzz 108 -2.116861 1 Lu gxxyy
110 -2.116861 1 Lu gxxzz 98 -1.936734 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.320486D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409786 1 Lu gyyzz 115 -0.753146 1 Lu gyyyy
119 -0.753146 1 Lu gzzzz 8 0.219555 1 Lu s
7 -0.216670 1 Lu s 6 0.049565 1 Lu s
47 -0.030479 1 Lu dxx 50 -0.029873 1 Lu dyy
52 -0.029873 1 Lu dzz 108 -0.028295 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.320558D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.325952D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.823497 1 Lu gxyyz 113 -4.012234 1 Lu gxyzz
114 -1.608618 1 Lu gxzzz 111 1.338065 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.325952D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.823497 1 Lu gxyzz 112 4.012234 1 Lu gxyyz
111 -1.608618 1 Lu gxyyy 114 -1.338065 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.379764D+00
MO Center= 5.9D-02, 1.2D-10, 1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.553963 1 Lu gxxyz 116 -1.022874 1 Lu gyyyz
118 -1.022874 1 Lu gyzzz 147 -0.522702 2 F dyz
99 0.121505 1 Lu fxyz 89 0.102821 1 Lu fxyz
51 -0.076910 1 Lu dyz 69 -0.063624 1 Lu fxyz
79 -0.033221 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.379847D+00
MO Center= 5.9D-02, 8.6D-11, 8.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.277480 1 Lu gxxyy 110 -3.277480 1 Lu gxxzz
115 -0.510980 1 Lu gyyyy 119 0.510980 1 Lu gzzzz
146 -0.261318 2 F dyy 148 0.261318 2 F dzz
98 0.060896 1 Lu fxyy 100 -0.060896 1 Lu fxzz
88 0.051081 1 Lu fxyy 90 -0.051081 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.713117D+00
MO Center= 3.4D-01, 2.3D-09, 2.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.832657 1 Lu gxyyz 114 2.831936 1 Lu gxzzz
111 2.807210 1 Lu gxyyy 113 2.807925 1 Lu gxyzz
55 -1.294444 1 Lu dxz 54 -1.283142 1 Lu dxy
49 -1.164019 1 Lu dxz 48 -1.153856 1 Lu dxy
145 -0.718990 2 F dxz 144 -0.712713 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.713117D+00
MO Center= 3.4D-01, 3.1D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.831936 1 Lu gxyyy 113 2.832657 1 Lu gxyzz
112 -2.807925 1 Lu gxyyz 114 -2.807209 1 Lu gxzzz
54 -1.294444 1 Lu dxy 55 1.283142 1 Lu dxz
48 -1.164019 1 Lu dxy 49 1.153856 1 Lu dxz
144 -0.718990 2 F dxy 145 0.712713 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.720595D+00
MO Center= 1.1D-02, -1.0D-09, -1.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.009599 1 Lu gxxyy 110 3.009599 1 Lu gxxzz
23 2.673473 1 Lu px 53 -2.500931 1 Lu dxx
117 -2.424408 1 Lu gyyzz 129 1.736007 2 F s
47 -1.621839 1 Lu dxx 105 1.356841 1 Lu gxxxx
115 -1.212187 1 Lu gyyyy 119 -1.212187 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.732101D+00
MO Center= -1.1D-01, -2.2D-11, -2.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.183396 1 Lu gyyyy 119 -2.183396 1 Lu gzzzz
108 2.119297 1 Lu gxxyy 110 -2.119297 1 Lu gxxzz
50 -1.920134 1 Lu dyy 52 1.920134 1 Lu dzz
56 -1.307473 1 Lu dyy 58 1.307473 1 Lu dzz
38 0.356931 1 Lu dyy 40 -0.356931 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.732209D+00
MO Center= -1.1D-01, -4.7D-10, -4.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.366654 1 Lu gyyyz 118 4.366654 1 Lu gyzzz
109 4.239752 1 Lu gxxyz 51 -3.840248 1 Lu dyz
57 -2.615027 1 Lu dyz 39 0.713850 1 Lu dyz
63 0.578584 1 Lu dyz 45 0.191825 1 Lu dyz
89 -0.054903 1 Lu fxyz 147 0.049961 2 F dyz
Vector 89 Occ=0.000000D+00 E= 2.782420D+00
MO Center= 1.1D-01, -4.7D-10, -4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.473939 1 Lu gxxxy 107 3.436097 1 Lu gxxxz
48 -2.446896 1 Lu dxy 49 -2.420241 1 Lu dxz
111 2.191994 1 Lu gxyyy 113 2.192378 1 Lu gxyzz
112 2.168496 1 Lu gxyyz 114 2.168116 1 Lu gxzzz
54 -1.515255 1 Lu dxy 55 -1.498749 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.782420D+00
MO Center= 1.1D-01, -1.2D-11, -2.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.473939 1 Lu gxxxz 106 3.436097 1 Lu gxxxy
49 2.446896 1 Lu dxz 48 -2.420241 1 Lu dxy
112 -2.192378 1 Lu gxyyz 114 -2.191994 1 Lu gxzzz
111 2.168116 1 Lu gxyyy 113 2.168496 1 Lu gxyzz
55 1.515255 1 Lu dxz 54 -1.498749 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.244890D+00
MO Center= -1.2D-01, 1.2D-09, 1.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.921354 1 Lu pz 24 13.625505 1 Lu py
28 8.854369 1 Lu pz 27 8.666200 1 Lu py
87 -7.380360 1 Lu fxxz 86 -7.223516 1 Lu fxxy
92 -7.205463 1 Lu fyyz 94 -7.205698 1 Lu fzzz
102 -7.194069 1 Lu fyyz 104 -7.193921 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.244890D+00
MO Center= -1.2D-01, -3.1D-12, -1.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.921354 1 Lu py 25 -13.625505 1 Lu pz
27 8.854369 1 Lu py 28 -8.666200 1 Lu pz
86 -7.380360 1 Lu fxxy 87 7.223516 1 Lu fxxz
91 -7.205698 1 Lu fyyy 93 -7.205463 1 Lu fyzz
101 -7.193921 1 Lu fyyy 103 -7.194069 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.320276D+00
MO Center= -1.8D-01, -8.0D-10, -8.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.221041 1 Lu px 26 13.075162 1 Lu px
98 -10.339172 1 Lu fxyy 100 -10.339172 1 Lu fxzz
95 -10.218112 1 Lu fxxx 85 -10.005595 1 Lu fxxx
88 -9.990690 1 Lu fxyy 90 -9.990690 1 Lu fxzz
75 -3.282320 1 Lu fxxx 78 -3.285452 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.422864D+00
MO Center= 8.7D-01, 1.7D-09, 1.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.549730 2 F s 9 3.590562 1 Lu s
133 -3.159024 2 F s 8 2.171230 1 Lu s
105 -1.893552 1 Lu gxxxx 50 -1.801004 1 Lu dyy
52 -1.801004 1 Lu dzz 130 -1.794747 2 F px
23 1.776525 1 Lu px 95 -1.755211 1 Lu fxxx
Vector 95 Occ=0.000000D+00 E= 3.482201D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.664182 1 Lu fyzz 92 1.817916 1 Lu fyyz
103 -1.346385 1 Lu fyzz 102 -0.918712 1 Lu fyyz
91 -0.886316 1 Lu fyyy 73 -0.814441 1 Lu fyzz
94 -0.604781 1 Lu fzzz 83 -0.567466 1 Lu fyzz
72 -0.555737 1 Lu fyyz 101 0.449961 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.482201D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.664183 1 Lu fyyz 93 -1.817916 1 Lu fyzz
102 -1.346385 1 Lu fyyz 103 0.918712 1 Lu fyzz
94 -0.886316 1 Lu fzzz 72 -0.814441 1 Lu fyyz
91 0.604781 1 Lu fyyy 82 -0.567466 1 Lu fyyz
73 0.555737 1 Lu fyzz 104 0.449962 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.504296D+00
MO Center= -1.1D-01, -3.7D-10, -3.6D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.263637 1 Lu fxyz 99 -2.708243 1 Lu fxyz
69 -1.605155 1 Lu fxyz 79 -1.114218 1 Lu fxyz
147 0.141240 2 F dyz 116 0.073006 1 Lu gyyyz
118 0.073006 1 Lu gyzzz 57 -0.053326 1 Lu dyz
109 -0.043671 1 Lu gxxyz 51 -0.037674 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.504301D+00
MO Center= -1.1D-01, 6.5D-11, 6.5D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631791 1 Lu fxyy 90 -2.631791 1 Lu fxzz
98 -1.354018 1 Lu fxyy 100 1.354018 1 Lu fxzz
68 -0.802607 1 Lu fxyy 70 0.802607 1 Lu fxzz
78 -0.557084 1 Lu fxyy 80 0.557084 1 Lu fxzz
146 0.070603 2 F dyy 148 -0.070603 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.664327D+00
MO Center= -5.7D-02, -1.5D-09, -1.5D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.036710 1 Lu fxxy 87 2.040997 1 Lu fxxz
96 -1.813132 1 Lu fxxy 97 -1.816947 1 Lu fxxz
91 -0.924333 1 Lu fyyy 92 -0.926160 1 Lu fyyz
93 -0.924215 1 Lu fyzz 94 -0.926278 1 Lu fzzz
24 0.738224 1 Lu py 25 0.739777 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.664327D+00
MO Center= -5.7D-02, -6.0D-12, -3.2D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.040997 1 Lu fxxy 87 -2.036710 1 Lu fxxz
96 -1.816947 1 Lu fxxy 97 1.813132 1 Lu fxxz
91 -0.926278 1 Lu fyyy 92 0.924215 1 Lu fyyz
93 -0.926160 1 Lu fyzz 94 0.924333 1 Lu fzzz
24 0.739777 1 Lu py 25 -0.738224 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.975111D+00
MO Center= 5.3D-01, 1.2D-10, 1.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.160046 1 Lu s 7 7.754168 1 Lu s
129 6.651556 2 F s 6 -6.551833 1 Lu s
47 -5.327399 1 Lu dxx 50 -5.306027 1 Lu dyy
52 -5.306027 1 Lu dzz 9 4.797110 1 Lu s
133 -3.499245 2 F s 26 -3.478807 1 Lu px
Vector 102 Occ=0.000000D+00 E= 3.980868D+00
MO Center= 6.2D-01, -3.4D-10, -3.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 23.397679 1 Lu s 7 16.282107 1 Lu s
6 -13.736704 1 Lu s 50 -11.305961 1 Lu dyy
52 -11.305961 1 Lu dzz 47 -11.059744 1 Lu dxx
9 5.692868 1 Lu s 41 -5.530724 1 Lu dxx
44 -5.531687 1 Lu dyy 46 -5.531687 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.098418D+00
MO Center= 6.7D-01, -7.1D-10, -7.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 18.009832 1 Lu s 7 12.818677 1 Lu s
6 -10.669304 1 Lu s 47 -9.131445 1 Lu dxx
50 -8.380330 1 Lu dyy 52 -8.380330 1 Lu dzz
9 5.507882 1 Lu s 41 -4.344578 1 Lu dxx
44 -4.293142 1 Lu dyy 46 -4.293142 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280863D+00
MO Center= 1.7D+00, 2.7D-11, 4.0D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.102575 2 F pz 127 1.050834 2 F py
124 0.910876 2 F pz 123 -0.868131 2 F py
132 0.698305 2 F pz 131 -0.665536 2 F py
25 0.586607 1 Lu pz 24 -0.559079 1 Lu py
22 0.438297 1 Lu pz 49 0.426832 1 Lu dxz
Vector 105 Occ=0.000000D+00 E= 6.280863D+00
MO Center= 1.7D+00, 3.5D-10, 3.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.102575 2 F py 128 1.050834 2 F pz
123 -0.910876 2 F py 124 -0.868131 2 F pz
131 -0.698305 2 F py 132 -0.665536 2 F pz
24 -0.586607 1 Lu py 25 -0.559079 1 Lu pz
21 -0.438297 1 Lu py 48 -0.426832 1 Lu dxy
Vector 106 Occ=0.000000D+00 E= 6.427329D+00
MO Center= 1.2D+00, 2.1D-09, 2.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.226882 1 Lu px 88 -6.775694 1 Lu fxyy
90 -6.775694 1 Lu fxzz 85 -6.395873 1 Lu fxxx
20 5.110243 1 Lu px 26 4.344807 1 Lu px
95 -3.942767 1 Lu fxxx 98 -3.448909 1 Lu fxyy
100 -3.448909 1 Lu fxzz 75 -2.565467 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.767186D+00
MO Center= -1.1D-01, 1.4D-09, 1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.188245 1 Lu pz 24 18.281194 1 Lu py
87 -12.589594 1 Lu fxxz 92 -12.602662 1 Lu fyyz
94 -12.602692 1 Lu fzzz 86 -11.994470 1 Lu fxxy
91 -12.006948 1 Lu fyyy 93 -12.006920 1 Lu fyzz
22 10.448242 1 Lu pz 21 9.954341 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.767186D+00
MO Center= -1.1D-01, 7.8D-10, 9.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.188245 1 Lu py 25 -18.281194 1 Lu pz
86 -12.589594 1 Lu fxxy 91 -12.602692 1 Lu fyyy
93 -12.602662 1 Lu fyzz 87 11.994470 1 Lu fxxz
92 12.006920 1 Lu fyyz 94 12.006948 1 Lu fzzz
21 10.448242 1 Lu py 22 -9.954341 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.881600D+00
MO Center= -7.2D-02, 3.7D-09, 3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.050007 1 Lu px 85 -16.522198 1 Lu fxxx
88 -16.383807 1 Lu fxyy 90 -16.383807 1 Lu fxzz
20 13.491044 1 Lu px 26 8.898654 1 Lu px
98 -8.340755 1 Lu fxyy 100 -8.340755 1 Lu fxzz
95 -8.054480 1 Lu fxxx 75 -6.388868 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.981000D+00
MO Center= -1.1D-01, -2.5D-09, -2.4D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.592841 1 Lu dyz 45 -4.774297 1 Lu dyz
109 -4.758614 1 Lu gxxyz 116 -4.765966 1 Lu gyyyz
118 -4.765966 1 Lu gyzzz 57 1.698630 1 Lu dyz
39 1.542508 1 Lu dyz 63 -0.327959 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.981158D+00
MO Center= -1.1D-01, -2.0D-10, -4.1D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.796418 1 Lu dyy 52 -3.796418 1 Lu dzz
44 -2.387144 1 Lu dyy 46 2.387144 1 Lu dzz
108 -2.379191 1 Lu gxxyy 110 2.379191 1 Lu gxxzz
115 -2.382982 1 Lu gyyyy 119 2.382982 1 Lu gzzzz
56 0.849295 1 Lu dyy 58 -0.849295 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.006536D+00
MO Center= -1.1D-01, -5.0D-09, -4.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.424191 1 Lu dxy 49 5.321038 1 Lu dxz
111 -3.435359 1 Lu gxyyy 113 -3.435479 1 Lu gxyzz
42 -3.402451 1 Lu dxy 106 -3.416055 1 Lu gxxxy
112 -3.370145 1 Lu gxyyz 114 -3.370028 1 Lu gxzzz
43 -3.337746 1 Lu dxz 107 -3.351091 1 Lu gxxxz
Vector 113 Occ=0.000000D+00 E= 7.006536D+00
MO Center= -1.1D-01, 1.6D-10, 1.4D-12, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.424191 1 Lu dxz 48 5.321038 1 Lu dxy
112 3.435479 1 Lu gxyyz 114 3.435359 1 Lu gxzzz
43 3.402451 1 Lu dxz 107 3.416055 1 Lu gxxxz
111 -3.370028 1 Lu gxyyy 113 -3.370145 1 Lu gxyzz
42 -3.337746 1 Lu dxy 106 -3.351091 1 Lu gxxxy
Vector 114 Occ=0.000000D+00 E= 7.347630D+00
MO Center= 2.2D-01, 2.1D-09, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.844040 1 Lu dxx 105 -3.255652 1 Lu gxxxx
41 -2.512532 1 Lu dxx 117 2.502588 1 Lu gyyzz
50 -1.786971 1 Lu dyy 52 -1.786971 1 Lu dzz
44 1.405266 1 Lu dyy 46 1.405266 1 Lu dzz
108 -1.261186 1 Lu gxxyy 110 -1.261186 1 Lu gxxzz
Vector 115 Occ=0.000000D+00 E= 8.639344D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.983833 1 Lu s 7 37.383028 1 Lu s
6 -31.126808 1 Lu s 47 -20.602091 1 Lu dxx
50 -20.252260 1 Lu dyy 52 -20.252260 1 Lu dzz
44 -14.583658 1 Lu dyy 46 -14.583658 1 Lu dzz
41 -14.417026 1 Lu dxx 9 6.779187 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.887176D+00
MO Center= 1.7D+00, 1.5D-13, 9.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974653 2 F dyy 142 -0.974653 2 F dzz
146 -0.453105 2 F dyy 148 0.453105 2 F dzz
78 -0.077718 1 Lu fxyy 80 0.077718 1 Lu fxzz
98 0.076329 1 Lu fxyy 100 -0.076329 1 Lu fxzz
108 0.075760 1 Lu gxxyy 110 -0.075760 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.887177D+00
MO Center= 1.7D+00, 1.4D-13, 9.6D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949306 2 F dyz 147 -0.906210 2 F dyz
79 -0.155458 1 Lu fxyz 99 0.152661 1 Lu fxyz
109 0.151539 1 Lu gxxyz 69 0.115189 1 Lu fxyz
116 -0.094093 1 Lu gyyyz 118 -0.094093 1 Lu gyzzz
57 0.067643 1 Lu dyz 51 0.048991 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.089985D+00
MO Center= 1.7D+00, 1.0D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.413021 2 F dxz 138 1.374758 2 F dxy
145 -0.776800 2 F dxz 144 -0.755765 2 F dxy
107 -0.293744 1 Lu gxxxz 106 -0.285790 1 Lu gxxxy
97 -0.213400 1 Lu fxxz 96 -0.207621 1 Lu fxxy
28 -0.201626 1 Lu pz 27 -0.196166 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.089985D+00
MO Center= 1.7D+00, 6.9D-13, 6.6D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.413021 2 F dxy 139 -1.374758 2 F dxz
144 -0.776800 2 F dxy 145 0.755765 2 F dxz
106 -0.293744 1 Lu gxxxy 107 0.285790 1 Lu gxxxz
96 -0.213400 1 Lu fxxy 97 0.207621 1 Lu fxxz
27 -0.201626 1 Lu py 28 0.196166 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.663233D+00
MO Center= 1.7D+00, -2.4D-12, -2.0D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.313375 1 Lu s 7 2.316637 1 Lu s
129 2.108902 2 F s 6 -1.993930 1 Lu s
26 -1.514922 1 Lu px 50 -1.509539 1 Lu dyy
52 -1.509539 1 Lu dzz 20 -1.463895 1 Lu px
130 -1.253812 2 F px 85 1.242927 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.067771D+01
MO Center= -1.1D-01, -9.9D-11, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.268582 1 Lu fyyz 92 -2.273503 1 Lu fyyz
83 -2.028544 1 Lu fyzz 72 -1.754357 1 Lu fyyz
93 1.410980 1 Lu fyzz 73 1.088787 1 Lu fyzz
84 -1.090320 1 Lu fzzz 94 0.757218 1 Lu fzzz
102 0.718053 1 Lu fyyz 81 0.676673 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067771D+01
MO Center= -1.1D-01, -6.6D-11, -5.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.268582 1 Lu fyzz 93 -2.273503 1 Lu fyzz
82 2.028545 1 Lu fyyz 73 -1.754357 1 Lu fyzz
92 -1.410979 1 Lu fyyz 72 -1.088787 1 Lu fyyz
81 -1.090320 1 Lu fyyy 91 0.757218 1 Lu fyyy
103 0.718053 1 Lu fyzz 84 -0.676673 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.069123D+01
MO Center= -1.1D-01, -4.4D-10, -4.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284880 1 Lu fxyz 89 -4.383174 1 Lu fxyz
69 -3.368423 1 Lu fxyz 99 1.400792 1 Lu fxyz
147 -0.071117 2 F dyz 141 0.070059 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.069133D+01
MO Center= -1.1D-01, -2.5D-10, -2.5D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142444 1 Lu fxyy 80 -3.142444 1 Lu fxzz
88 -2.191607 1 Lu fxyy 90 2.191607 1 Lu fxzz
68 -1.684205 1 Lu fxyy 70 1.684205 1 Lu fxzz
98 0.700391 1 Lu fxyy 100 -0.700391 1 Lu fxzz
146 -0.035556 2 F dyy 148 0.035556 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.077301D+01
MO Center= -1.1D-01, -2.2D-10, -2.3D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.825867 1 Lu fxxz 76 2.796083 1 Lu fxxy
87 -2.058258 1 Lu fxxz 86 -2.036564 1 Lu fxxy
67 -1.511181 1 Lu fxxz 66 -1.495253 1 Lu fxxy
97 0.755903 1 Lu fxxz 96 0.747936 1 Lu fxxy
82 -0.732064 1 Lu fyyz 84 -0.731640 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.077301D+01
MO Center= -1.1D-01, -4.3D-11, -4.9D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.825867 1 Lu fxxy 77 -2.796083 1 Lu fxxz
86 -2.058258 1 Lu fxxy 87 2.036564 1 Lu fxxz
66 -1.511181 1 Lu fxxy 67 1.495253 1 Lu fxxz
96 0.755903 1 Lu fxxy 97 -0.747936 1 Lu fxxz
81 -0.731640 1 Lu fyyy 83 -0.732064 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.095843D+01
MO Center= -1.2D-01, -3.5D-10, -3.5D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.486066 1 Lu fxyy 80 2.486066 1 Lu fxzz
88 -2.039348 1 Lu fxyy 90 -2.039348 1 Lu fxzz
75 -1.702497 1 Lu fxxx 68 -1.299818 1 Lu fxyy
70 -1.299818 1 Lu fxzz 98 1.246257 1 Lu fxyy
100 1.246257 1 Lu fxzz 85 1.237648 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.331442D+01
MO Center= -1.1D-01, -6.4D-10, -6.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.631853 1 Lu pz 21 22.291529 1 Lu py
25 17.023379 1 Lu pz 24 16.057867 1 Lu py
87 -13.975991 1 Lu fxxz 92 -13.987978 1 Lu fyyz
94 -13.988137 1 Lu fzzz 86 -13.183317 1 Lu fxxy
91 -13.194774 1 Lu fyyy 93 -13.194625 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.331442D+01
MO Center= -1.1D-01, -2.5D-12, 2.2D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.631853 1 Lu py 22 -22.291529 1 Lu pz
24 17.023379 1 Lu py 25 -16.057867 1 Lu pz
86 -13.975991 1 Lu fxxy 91 -13.988137 1 Lu fyyy
93 -13.987978 1 Lu fyzz 87 13.183317 1 Lu fxxz
92 13.194625 1 Lu fyyz 94 13.194774 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.335029D+01
MO Center= -1.2D-01, 2.1D-10, 2.1D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.630253 1 Lu px 23 23.741078 1 Lu px
85 -19.482796 1 Lu fxxx 88 -19.439233 1 Lu fxyy
90 -19.439233 1 Lu fxzz 75 -14.007115 1 Lu fxxx
78 -14.030636 1 Lu fxyy 80 -14.030636 1 Lu fxzz
17 -10.971826 1 Lu px 26 6.482473 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009994D+01
MO Center= -1.1D-01, 5.0D-10, 5.1D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.345044 1 Lu s 7 32.077986 1 Lu s
41 -15.213589 1 Lu dxx 44 -15.234228 1 Lu dyy
46 -15.234228 1 Lu dzz 47 -15.103368 1 Lu dxx
50 -15.055537 1 Lu dyy 52 -15.055537 1 Lu dzz
6 -12.447051 1 Lu s 5 -11.175649 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282816D+01
MO Center= 1.7D+00, 2.4D-12, 2.4D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.442563 2 F s 129 5.933013 2 F s
133 -3.594369 2 F s 137 -3.375647 2 F dxx
140 -3.375773 2 F dyy 142 -3.375773 2 F dzz
143 -2.811751 2 F dxx 146 -2.807999 2 F dyy
148 -2.807999 2 F dzz 121 -2.131860 2 F s
Vector 133 Occ=0.000000D+00 E= 2.507415D+01
MO Center= -1.1D-01, -9.0D-12, -1.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.235115 1 Lu py 22 -23.400188 1 Lu pz
24 11.622315 1 Lu py 76 -11.282223 1 Lu fxxy
81 -11.279803 1 Lu fyyy 83 -11.279826 1 Lu fyzz
25 -11.221913 1 Lu pz 77 10.893537 1 Lu fxxz
82 10.891223 1 Lu fyyz 84 10.891201 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.507415D+01
MO Center= -1.1D-01, -2.4D-10, -2.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.235115 1 Lu pz 21 23.400188 1 Lu py
25 11.622315 1 Lu pz 77 -11.282223 1 Lu fxxz
82 -11.279826 1 Lu fyyz 84 -11.279803 1 Lu fzzz
24 11.221913 1 Lu py 76 -10.893537 1 Lu fxxy
81 -10.891201 1 Lu fyyy 83 -10.891223 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.511771D+01
MO Center= -1.1D-01, 5.2D-11, 5.2D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.869842 1 Lu px 23 16.409902 1 Lu px
75 -15.761505 1 Lu fxxx 78 -15.775715 1 Lu fxyy
80 -15.775715 1 Lu fxzz 85 -15.048261 1 Lu fxxx
88 -15.020894 1 Lu fxyy 90 -15.020894 1 Lu fxzz
26 4.237257 1 Lu px 98 -4.177713 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.439036D+01
MO Center= -1.1D-01, -9.6D-10, -1.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.036753 1 Lu pz 21 22.194453 1 Lu py
77 -13.549519 1 Lu fxxz 82 -13.548676 1 Lu fyyz
84 -13.548671 1 Lu fzzz 76 -13.054104 1 Lu fxxy
81 -13.053287 1 Lu fyyy 83 -13.053292 1 Lu fyzz
19 12.793680 1 Lu pz 18 12.325901 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.439036D+01
MO Center= -1.1D-01, -2.3D-14, 5.6D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.036753 1 Lu py 22 -22.194453 1 Lu pz
76 -13.549519 1 Lu fxxy 81 -13.548671 1 Lu fyyy
83 -13.548676 1 Lu fyzz 77 13.054104 1 Lu fxxz
82 13.053292 1 Lu fyyz 84 13.053287 1 Lu fzzz
18 12.793680 1 Lu py 19 -12.325901 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.445136D+01
MO Center= -1.1D-01, -8.0D-11, -8.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.183174 1 Lu px 75 -18.910519 1 Lu fxxx
78 -18.916589 1 Lu fxyy 80 -18.916589 1 Lu fxzz
17 17.715642 1 Lu px 65 -17.100639 1 Lu fxxx
68 -17.099237 1 Lu fxyy 70 -17.099237 1 Lu fxzz
23 13.893390 1 Lu px 85 -13.123092 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.094591D+01
MO Center= -1.1D-01, 1.5D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296574 1 Lu s 35 -8.058535 1 Lu dxx
38 -8.058407 1 Lu dyy 40 -8.058407 1 Lu dzz
8 3.420915 1 Lu s 5 2.681158 1 Lu s
2 -2.311420 1 Lu s 7 2.269927 1 Lu s
3 2.079325 1 Lu s 41 -1.833437 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488711D+01
MO Center= 1.7D+00, 6.1D-14, 5.2D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170261 2 F s 129 5.017612 2 F s
121 -4.202721 2 F s 133 -3.273937 2 F s
120 2.760920 2 F s 143 -2.152933 2 F dxx
146 -2.145051 2 F dyy 148 -2.145051 2 F dzz
137 -2.088148 2 F dxx 140 -2.089128 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032719D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.979578 1 Lu s 3 -11.333626 1 Lu s
7 10.727285 1 Lu s 5 -9.129680 1 Lu s
4 8.413580 1 Lu s 6 -7.586158 1 Lu s
2 6.420263 1 Lu s 41 -4.959419 1 Lu dxx
44 -4.966010 1 Lu dyy 46 -4.966010 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 2.2D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.513466 1 Lu pz 21 9.234189 1 Lu py
16 5.198621 1 Lu pz 15 5.046011 1 Lu py
25 4.104685 1 Lu pz 77 -4.079529 1 Lu fxxz
82 -4.079227 1 Lu fyyz 84 -4.079226 1 Lu fzzz
24 3.984188 1 Lu py 76 -3.959771 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 7.6D-13, 9.4D-14, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.513466 1 Lu py 22 -9.234189 1 Lu pz
15 5.198621 1 Lu py 16 -5.046011 1 Lu pz
24 4.104685 1 Lu py 76 -4.079529 1 Lu fxxy
81 -4.079226 1 Lu fyyy 83 -4.079227 1 Lu fyzz
25 -3.984188 1 Lu pz 77 3.959771 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264598D+02
MO Center= -1.1D-01, -7.5D-11, -7.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.361705 1 Lu px 14 7.241399 1 Lu px
23 5.822918 1 Lu px 75 -5.738827 1 Lu fxxx
78 -5.741646 1 Lu fxyy 80 -5.741646 1 Lu fxzz
85 -5.436791 1 Lu fxxx 88 -5.429626 1 Lu fxyy
90 -5.429626 1 Lu fxzz 11 4.675417 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540638D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.311859 1 Lu s 3 18.950310 1 Lu s
35 -18.178997 1 Lu dxx 38 -18.178847 1 Lu dyy
40 -18.178847 1 Lu dzz 2 -14.812732 1 Lu s
4 -8.170451 1 Lu s 5 7.901357 1 Lu s
8 6.246043 1 Lu s 7 3.549470 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387343D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.186661 1 Lu s 35 -86.262128 1 Lu dxx
38 -86.258709 1 Lu dyy 40 -86.258709 1 Lu dzz
8 60.610428 1 Lu s 7 41.487492 1 Lu s
2 -34.741158 1 Lu s 3 32.216388 1 Lu s
41 -27.928779 1 Lu dxx 44 -27.946929 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726252D+02
MO Center= -1.2D-01, -2.9D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.332284 1 Lu s 35 -66.642432 1 Lu dxx
38 -66.639304 1 Lu dyy 40 -66.639304 1 Lu dzz
8 52.294895 1 Lu s 7 36.647049 1 Lu s
41 -23.700649 1 Lu dxx 44 -23.717275 1 Lu dyy
46 -23.717275 1 Lu dzz 47 -16.135031 1 Lu dxx
Line search:
step= 1.00 grad=-2.7D-07 hess= 6.6D-08 energy= -1336.188547 mode=accept
new step= 1.00 predicted energy= -1336.188547
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 Lu 71.0000 -0.11399457 0.00000000 -0.00000000
2 F 9.0000 1.75075582 0.00000000 -0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 181.3348664833
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
14.4813256347 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1885465726 1.57D-04 5.53D-05 369.0
Total DFT energy = -1336.188546572602
One electron energy = -2595.628595736603
Coulomb energy = 1225.887604411802
Exchange-Corr. energy = -76.270080019390
Nuclear repulsion energy = 109.822524771590
Numeric. integr. density = 51.000001684447
Total iterative time = 2.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541705D+01
MO Center= 1.8D+00, -3.4D-14, -1.0D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550075 2 F s 121 0.467595 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953962D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020302 1 Lu s 5 -1.001792 1 Lu s
3 -0.598905 1 Lu s 6 -0.447546 1 Lu s
2 0.207787 1 Lu s 8 0.053415 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.295046D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324216 1 Lu pz
18 -0.269906 1 Lu py 19 0.262731 1 Lu pz
12 0.205372 1 Lu py 13 -0.199912 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.295046D+01
MO Center= -1.1D-01, 1.3D-09, 1.4D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324216 1 Lu py
19 -0.269906 1 Lu pz 18 -0.262731 1 Lu py
13 0.205372 1 Lu pz 12 0.199912 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294651D+01
MO Center= -1.1D-01, -2.8D-10, -2.8D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465242 1 Lu px 17 -0.376527 1 Lu px
11 0.286792 1 Lu px 20 0.032787 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.268267D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722924 1 Lu dyy 40 -0.722923 1 Lu dzz
44 0.199954 1 Lu dyy 46 -0.199954 1 Lu dzz
50 0.045391 1 Lu dyy 52 -0.045391 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.268267D+00
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445847 1 Lu dyz 45 0.399909 1 Lu dyz
51 0.090780 1 Lu dyz 109 -0.026762 1 Lu gxxyz
116 -0.025917 1 Lu gyyyz 118 -0.025917 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.265635D+00
MO Center= -1.1D-01, -3.2D-10, -3.2D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835426 1 Lu dxx 38 -0.417654 1 Lu dyy
40 -0.417655 1 Lu dzz 41 0.231501 1 Lu dxx
44 -0.113654 1 Lu dyy 46 -0.113654 1 Lu dzz
47 0.054311 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.265401D+00
MO Center= -1.1D-01, -2.1D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025659 1 Lu dxz 36 1.019610 1 Lu dxy
43 -0.283361 1 Lu dxz 42 0.281690 1 Lu dxy
49 -0.064191 1 Lu dxz 48 0.063812 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.265401D+00
MO Center= -1.1D-01, -1.7D-11, -1.3D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025659 1 Lu dxy 37 1.019610 1 Lu dxz
42 0.283361 1 Lu dxy 43 0.281690 1 Lu dxz
48 0.064191 1 Lu dxy 49 0.063812 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.850553D+00
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.778630 1 Lu s 8 -0.743579 1 Lu s
7 -0.593604 1 Lu s 4 -0.532109 1 Lu s
6 0.312367 1 Lu s 3 0.277665 1 Lu s
2 -0.086832 1 Lu s 108 0.047301 1 Lu gxxyy
110 0.047301 1 Lu gxxzz 117 0.047431 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.666011D+00
MO Center= 2.2D-01, -1.9D-11, -2.7D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446362 1 Lu px 20 0.403587 1 Lu px
14 0.314466 1 Lu px 125 0.225269 2 F s
11 0.154969 1 Lu px 129 0.155651 2 F s
17 -0.099085 1 Lu px 121 -0.076219 2 F s
95 0.069204 1 Lu fxxx 26 0.063414 1 Lu px
Vector 13 Occ=1.000000D+00 E=-1.632517D+00
MO Center= -1.2D-01, -1.6D-09, -1.6D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371265 1 Lu pz 24 0.363869 1 Lu py
22 0.315090 1 Lu pz 21 0.308812 1 Lu py
16 0.254442 1 Lu pz 15 0.249373 1 Lu py
13 0.125254 1 Lu pz 12 0.122759 1 Lu py
28 0.079579 1 Lu pz 19 -0.078884 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.632517D+00
MO Center= -1.2D-01, -7.5D-11, -4.6D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.371265 1 Lu py 25 -0.363869 1 Lu pz
21 0.315090 1 Lu py 22 -0.308812 1 Lu pz
15 0.254442 1 Lu py 16 -0.249373 1 Lu pz
12 0.125254 1 Lu py 13 -0.122759 1 Lu pz
27 0.079579 1 Lu py 18 -0.078884 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.443532D+00
MO Center= 1.4D+00, 8.3D-11, 8.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533584 2 F s 129 0.427492 2 F s
23 -0.226840 1 Lu px 20 -0.204490 1 Lu px
121 -0.179432 2 F s 14 -0.169004 1 Lu px
120 -0.116958 2 F s 11 -0.082820 1 Lu px
88 -0.059506 1 Lu fxyy 90 -0.059506 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521848D-01
MO Center= -1.1D-01, 4.8D-10, 4.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218804 1 Lu fyzz 72 1.055710 1 Lu fyyz
83 0.560266 1 Lu fyzz 82 0.485294 1 Lu fyyz
71 -0.406424 1 Lu fyyy 93 0.402101 1 Lu fyzz
74 -0.352038 1 Lu fzzz 92 0.348294 1 Lu fyyz
81 -0.186789 1 Lu fyyy 84 -0.161794 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.521848D-01
MO Center= -1.1D-01, 6.5D-10, 6.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218804 1 Lu fyyz 73 -1.055710 1 Lu fyzz
82 0.560266 1 Lu fyyz 83 -0.485294 1 Lu fyzz
74 -0.406424 1 Lu fzzz 92 0.402101 1 Lu fyyz
71 0.352039 1 Lu fyyy 93 -0.348294 1 Lu fyzz
84 -0.186789 1 Lu fzzz 81 0.161794 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.490442D-01
MO Center= -1.1D-01, -9.9D-11, -1.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634577 1 Lu fxyz 79 1.211631 1 Lu fxyz
89 0.865135 1 Lu fxyz 99 0.325586 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490392D-01
MO Center= -1.1D-01, -3.4D-10, -3.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317290 1 Lu fxyy 70 -1.317290 1 Lu fxzz
78 0.605820 1 Lu fxyy 80 -0.605820 1 Lu fxzz
88 0.432564 1 Lu fxyy 90 -0.432564 1 Lu fxzz
98 0.162782 1 Lu fxyy 100 -0.162782 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481866D-01
MO Center= -1.1D-01, -2.8D-11, -2.2D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.202510 1 Lu fxxy 67 -1.145895 1 Lu fxxz
76 0.551956 1 Lu fxxy 77 -0.525969 1 Lu fxxz
86 0.394861 1 Lu fxxy 87 -0.376271 1 Lu fxxz
71 -0.300726 1 Lu fyyy 73 -0.301322 1 Lu fyzz
72 0.287135 1 Lu fyyz 74 0.286567 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481866D-01
MO Center= -1.1D-01, 1.9D-08, 2.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202510 1 Lu fxxz 66 1.145895 1 Lu fxxy
77 0.551956 1 Lu fxxz 76 0.525969 1 Lu fxxy
87 0.394861 1 Lu fxxz 86 0.376271 1 Lu fxxy
72 -0.301321 1 Lu fyyz 74 -0.300726 1 Lu fzzz
71 -0.286568 1 Lu fyyy 73 -0.287135 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.480033D-01
MO Center= -8.5D-02, -1.9D-08, -2.0D-08, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011235 1 Lu fxyy 70 1.011235 1 Lu fxzz
65 -0.675230 1 Lu fxxx 78 0.461000 1 Lu fxyy
80 0.461000 1 Lu fxzz 88 0.326259 1 Lu fxyy
90 0.326259 1 Lu fxzz 75 -0.314369 1 Lu fxxx
85 -0.227576 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173166D-01
MO Center= 1.6D+00, 6.6D-10, 6.6D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433797 2 F px 130 0.358304 2 F px
122 0.296358 2 F px 53 -0.144839 1 Lu dxx
68 -0.130472 1 Lu fxyy 70 -0.130472 1 Lu fxzz
23 0.090238 1 Lu px 5 -0.086893 1 Lu s
65 0.086334 1 Lu fxxx 9 -0.084297 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036069D-01
MO Center= 1.6D+00, 5.0D-11, 4.6D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308284 2 F py 128 -0.305672 2 F pz
131 0.284199 2 F py 132 -0.281791 2 F pz
123 0.212574 2 F py 124 -0.210773 2 F pz
54 0.124880 1 Lu dxy 55 -0.123822 1 Lu dxz
66 -0.099479 1 Lu fxxy 67 0.098636 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.036069D-01
MO Center= 1.6D+00, -4.1D-10, -4.1D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308284 2 F pz 127 0.305672 2 F py
132 0.284199 2 F pz 131 0.281791 2 F py
124 0.212574 2 F pz 123 0.210773 2 F py
55 0.124880 1 Lu dxz 54 0.123822 1 Lu dxy
67 -0.099479 1 Lu fxxz 66 -0.098636 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.549599D-01
MO Center= -4.3D-01, 5.4D-09, 5.6D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884282 1 Lu s 8 -0.563900 1 Lu s
7 -0.394325 1 Lu s 5 0.233302 1 Lu s
6 0.196197 1 Lu s 29 -0.178229 1 Lu px
56 0.157744 1 Lu dyy 58 0.157744 1 Lu dzz
4 -0.150029 1 Lu s 10 0.136138 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.390015D-01
MO Center= -1.2D-01, -4.3D-09, -4.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477367 1 Lu dyy 58 -0.477367 1 Lu dzz
62 0.298226 1 Lu dyy 64 -0.298226 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199182 1 Lu dyy 40 0.199182 1 Lu dzz
44 0.070896 1 Lu dyy 46 -0.070896 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389970D-01
MO Center= -1.2D-01, -1.8D-08, -1.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596524 1 Lu dyz
51 0.513982 1 Lu dyz 39 -0.398377 1 Lu dyz
45 0.141820 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294736D-01
MO Center= -7.6D-01, -1.3D-09, -4.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.486646 1 Lu dxy 55 0.481661 1 Lu dxz
60 0.383520 1 Lu dxy 61 0.379591 1 Lu dxz
27 -0.297718 1 Lu py 28 -0.294669 1 Lu pz
30 -0.283435 1 Lu py 31 -0.280531 1 Lu pz
48 0.252848 1 Lu dxy 49 0.250258 1 Lu dxz
Vector 30 Occ=0.000000D+00 E=-2.294736D-01
MO Center= -7.6D-01, 3.6D-09, 2.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.486646 1 Lu dxz 54 0.481661 1 Lu dxy
61 -0.383520 1 Lu dxz 60 0.379591 1 Lu dxy
28 0.297718 1 Lu pz 27 -0.294669 1 Lu py
31 0.283435 1 Lu pz 30 -0.280531 1 Lu py
49 -0.252848 1 Lu dxz 48 0.250258 1 Lu dxy
Vector 31 Occ=0.000000D+00 E=-2.176742D-01
MO Center= -1.0D+00, 3.4D-09, 3.4D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440868 1 Lu px 53 -0.325849 1 Lu dxx
59 -0.312201 1 Lu dxx 29 0.303390 1 Lu px
32 0.238464 1 Lu px 56 0.229621 1 Lu dyy
58 0.229621 1 Lu dzz 10 -0.219550 1 Lu s
23 -0.211400 1 Lu px 62 0.210255 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675859D-01
MO Center= 3.6D-01, 7.0D-09, 7.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.499763 1 Lu dxy 55 0.496756 1 Lu dxz
60 0.345003 1 Lu dxy 61 0.342927 1 Lu dxz
27 0.322554 1 Lu py 28 0.320614 1 Lu pz
33 0.315181 1 Lu py 34 0.313284 1 Lu pz
30 0.268607 1 Lu py 48 0.269640 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.675859D-01
MO Center= 3.6D-01, 1.0D-09, 1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.499763 1 Lu dxz 54 0.496756 1 Lu dxy
61 -0.345003 1 Lu dxz 60 0.342927 1 Lu dxy
28 -0.322554 1 Lu pz 27 0.320614 1 Lu py
34 -0.315181 1 Lu pz 33 0.313284 1 Lu py
31 -0.268607 1 Lu pz 49 -0.269640 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.045479D-01
MO Center= 6.0D-02, -1.6D-09, -1.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.206848 1 Lu s 62 -1.324573 1 Lu dyy
64 -1.324573 1 Lu dzz 59 -1.312860 1 Lu dxx
56 -0.616354 1 Lu dyy 58 -0.616354 1 Lu dzz
53 -0.503694 1 Lu dxx 29 0.227180 1 Lu px
50 -0.187961 1 Lu dyy 52 -0.187961 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401219D-02
MO Center= -3.2D-01, -7.4D-10, -7.8D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383667 1 Lu px 26 0.932305 1 Lu px
59 0.780752 1 Lu dxx 10 -0.769504 1 Lu s
29 -0.668900 1 Lu px 53 0.521610 1 Lu dxx
95 -0.456875 1 Lu fxxx 98 -0.401964 1 Lu fxyy
100 -0.401964 1 Lu fxzz 133 -0.391979 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379786D-02
MO Center= -5.9D-02, 3.9D-09, 4.0D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.343342 1 Lu pz 30 1.322904 1 Lu py
34 -1.112321 1 Lu pz 33 -1.095398 1 Lu py
28 -1.038569 1 Lu pz 27 -1.022768 1 Lu py
102 0.479497 1 Lu fyyz 104 0.479503 1 Lu fzzz
101 0.472208 1 Lu fyyy 103 0.472202 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379786D-02
MO Center= -5.9D-02, -6.1D-10, -3.3D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.343342 1 Lu py 31 -1.322904 1 Lu pz
33 -1.112321 1 Lu py 34 1.095398 1 Lu pz
27 -1.038569 1 Lu py 28 1.022768 1 Lu pz
101 0.479503 1 Lu fyyy 103 0.479497 1 Lu fyzz
102 -0.472202 1 Lu fyyz 104 -0.472208 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174691D-03
MO Center= -1.5D-01, 1.3D-09, 1.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353158 1 Lu px 133 -4.276778 2 F s
9 3.841560 1 Lu s 59 2.149403 1 Lu dxx
134 1.560901 2 F px 26 -1.110024 1 Lu px
10 -1.010894 1 Lu s 32 -0.977130 1 Lu px
98 0.530535 1 Lu fxyy 100 0.530535 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.906518D-02
MO Center= -1.1D-01, 1.6D-08, 1.7D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867367 1 Lu dyz 57 -1.015274 1 Lu dyz
51 -0.472935 1 Lu dyz 39 0.325872 1 Lu dyz
45 -0.120071 1 Lu dyz 109 0.043671 1 Lu gxxyz
116 0.034057 1 Lu gyyyz 118 0.034057 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910275D-02
MO Center= -1.1D-01, 5.0D-09, 5.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933681 1 Lu dyy 64 -0.933681 1 Lu dzz
56 -0.507617 1 Lu dyy 58 0.507617 1 Lu dzz
50 -0.236486 1 Lu dyy 52 0.236486 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001181D-02
MO Center= -2.2D-01, -2.0D-08, -2.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.466622 1 Lu dxz 60 1.458691 1 Lu dxy
55 -0.707730 1 Lu dxz 54 -0.703902 1 Lu dxy
49 -0.303297 1 Lu dxz 48 -0.301657 1 Lu dxy
37 0.209141 1 Lu dxz 36 0.208010 1 Lu dxy
31 0.136627 1 Lu pz 30 0.135888 1 Lu py
Vector 42 Occ=0.000000D+00 E= 6.001181D-02
MO Center= -2.2D-01, -5.3D-09, -5.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.466622 1 Lu dxy 61 -1.458691 1 Lu dxz
54 -0.707730 1 Lu dxy 55 0.703902 1 Lu dxz
48 -0.303297 1 Lu dxy 49 0.301657 1 Lu dxz
36 0.209141 1 Lu dxy 37 -0.208010 1 Lu dxz
30 0.136627 1 Lu py 31 -0.135888 1 Lu pz
Vector 43 Occ=0.000000D+00 E= 6.754863D-02
MO Center= 5.2D-01, -3.3D-09, -3.4D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380971 1 Lu s 133 -2.091271 2 F s
10 1.855314 1 Lu s 62 -1.668344 1 Lu dyy
64 -1.668344 1 Lu dzz 53 -1.239132 1 Lu dxx
134 0.928269 2 F px 26 0.853578 1 Lu px
129 0.694035 2 F s 47 -0.574864 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294428D-01
MO Center= -9.4D-01, 2.9D-09, 2.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529889 1 Lu s 10 4.179100 1 Lu s
59 -3.815950 1 Lu dxx 62 -2.802530 1 Lu dyy
64 -2.802530 1 Lu dzz 56 -1.582362 1 Lu dyy
58 -1.582362 1 Lu dzz 133 1.419326 2 F s
53 -1.063050 1 Lu dxx 50 -0.781314 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542623D-01
MO Center= 2.2D+00, 1.1D-09, 1.0D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.834271 1 Lu s 134 -1.796590 2 F px
62 -0.930080 1 Lu dyy 64 -0.930080 1 Lu dzz
133 -0.908311 2 F s 26 -0.883463 1 Lu px
32 0.692080 1 Lu px 130 0.526773 2 F px
95 0.389661 1 Lu fxxx 98 0.387035 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743612D-01
MO Center= 1.7D+00, 5.9D-10, 6.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.592016 2 F pz 135 1.572059 2 F py
61 -1.378774 1 Lu dxz 60 -1.361490 1 Lu dxy
31 -0.612774 1 Lu pz 30 -0.605093 1 Lu py
132 -0.396964 2 F pz 131 -0.391988 2 F py
34 -0.193960 1 Lu pz 33 -0.191528 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.743612D-01
MO Center= 1.7D+00, 7.4D-11, 8.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.592016 2 F py 136 -1.572059 2 F pz
60 -1.378774 1 Lu dxy 61 1.361490 1 Lu dxz
30 -0.612774 1 Lu py 31 0.605093 1 Lu pz
131 -0.396964 2 F py 132 0.391988 2 F pz
33 -0.193960 1 Lu py 34 0.191528 1 Lu pz
Vector 48 Occ=0.000000D+00 E= 3.367039D-01
MO Center= 1.0D+00, -5.2D-10, -5.4D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325967 2 F s 9 -9.731714 1 Lu s
29 -7.529405 1 Lu px 134 -4.666057 2 F px
129 -3.384713 2 F s 59 -2.823865 1 Lu dxx
10 0.691131 1 Lu s 62 0.684585 1 Lu dyy
64 0.684585 1 Lu dzz 56 0.520374 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802539D-01
MO Center= -1.1D-01, 4.5D-09, 4.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.990995 1 Lu pz 27 5.942148 1 Lu py
102 -2.314943 1 Lu fyyz 104 -2.314943 1 Lu fzzz
101 -2.296069 1 Lu fyyy 103 -2.296068 1 Lu fyzz
97 -2.281559 1 Lu fxxz 31 -2.252219 1 Lu pz
96 -2.262957 1 Lu fxxy 30 -2.233856 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.802539D-01
MO Center= -1.1D-01, 7.0D-10, 7.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.990995 1 Lu py 28 -5.942148 1 Lu pz
101 -2.314943 1 Lu fyyy 103 -2.314943 1 Lu fyzz
102 2.296068 1 Lu fyyz 104 2.296069 1 Lu fzzz
96 -2.281559 1 Lu fxxy 30 -2.252219 1 Lu py
97 2.262957 1 Lu fxxz 31 2.233856 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.342668D-01
MO Center= 1.6D-01, -1.2D-09, -1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.640284 1 Lu px 95 -3.787794 1 Lu fxxx
29 -3.750710 1 Lu px 98 -3.602177 1 Lu fxyy
100 -3.602177 1 Lu fxzz 9 2.955511 1 Lu s
59 -1.704888 1 Lu dxx 88 -1.500597 1 Lu fxyy
90 -1.500597 1 Lu fxzz 133 1.486412 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694249D-01
MO Center= -1.8D-01, 2.1D-09, 2.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958483 1 Lu s 53 -4.660927 1 Lu dxx
56 -4.461936 1 Lu dyy 58 -4.461936 1 Lu dzz
62 -4.112044 1 Lu dyy 64 -4.112044 1 Lu dzz
59 -3.869806 1 Lu dxx 10 3.727427 1 Lu s
26 -1.428111 1 Lu px 47 -1.416051 1 Lu dxx
Vector 53 Occ=0.000000D+00 E= 7.678142D-01
MO Center= -1.1D-01, 1.6D-10, 1.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.638274 1 Lu dyy 58 -1.638274 1 Lu dzz
115 -0.767199 1 Lu gyyyy 119 0.767199 1 Lu gzzzz
108 -0.748901 1 Lu gxxyy 110 0.748901 1 Lu gxxzz
62 -0.584695 1 Lu dyy 64 0.584695 1 Lu dzz
38 0.288821 1 Lu dyy 40 -0.288821 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.679052D-01
MO Center= -1.1D-01, -2.5D-10, -2.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.276304 1 Lu dyz 116 -1.533869 1 Lu gyyyz
118 -1.533869 1 Lu gyzzz 109 -1.497435 1 Lu gxxyz
63 -1.169289 1 Lu dyz 39 0.577657 1 Lu dyz
45 -0.564840 1 Lu dyz 51 -0.519384 1 Lu dyz
147 0.029136 2 F dyz 99 0.025261 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.794036D-01
MO Center= -2.9D-01, -3.4D-09, -3.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.448012 1 Lu s 53 2.233796 1 Lu dxx
26 1.828617 1 Lu px 56 -1.234208 1 Lu dyy
58 -1.234208 1 Lu dzz 129 -1.133702 2 F s
59 -0.937482 1 Lu dxx 133 -0.925850 2 F s
134 0.893427 2 F px 105 -0.847649 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 7.849267D-01
MO Center= -2.6D-01, -7.0D-09, -7.1D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.306740 1 Lu dxy 55 2.316478 1 Lu dxz
106 -1.072135 1 Lu gxxxy 107 -1.076661 1 Lu gxxxz
111 -1.066800 1 Lu gxyyy 112 -1.071317 1 Lu gxyyz
113 -1.066813 1 Lu gxyzz 114 -1.071303 1 Lu gxzzz
60 -0.976776 1 Lu dxy 61 -0.980900 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.849267D-01
MO Center= -2.6D-01, -2.6D-09, -2.6D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.316478 1 Lu dxy 55 -2.306740 1 Lu dxz
106 -1.076661 1 Lu gxxxy 107 1.072135 1 Lu gxxxz
111 -1.071303 1 Lu gxyyy 112 1.066813 1 Lu gxyyz
113 -1.071317 1 Lu gxyzz 114 1.066800 1 Lu gxzzz
60 -0.980900 1 Lu dxy 61 0.976776 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 8.084674D-01
MO Center= -9.4D-02, 3.1D-09, 3.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.072336 1 Lu fxyz 69 -0.837268 1 Lu fxyz
89 -0.625069 1 Lu fxyz 147 0.134118 2 F dyz
79 -0.088824 1 Lu fxyz 57 -0.037629 1 Lu dyz
Vector 59 Occ=0.000000D+00 E= 8.084754D-01
MO Center= -9.4D-02, 2.3D-09, 2.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.036184 1 Lu fxyy 100 -2.036184 1 Lu fxzz
68 -0.418617 1 Lu fxyy 70 0.418617 1 Lu fxzz
88 -0.312578 1 Lu fxyy 90 0.312578 1 Lu fxzz
146 0.067048 2 F dyy 148 -0.067048 2 F dzz
78 -0.044390 1 Lu fxyy 80 0.044390 1 Lu fxzz
Vector 60 Occ=0.000000D+00 E= 8.171188D-01
MO Center= -1.2D-01, -1.2D-10, -7.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.915048 1 Lu fyzz 102 1.625813 1 Lu fyyz
101 -0.636547 1 Lu fyyy 104 -0.540408 1 Lu fzzz
73 -0.395521 1 Lu fyzz 72 -0.335784 1 Lu fyyz
93 -0.284907 1 Lu fyzz 92 -0.241876 1 Lu fyyz
71 0.131807 1 Lu fyyy 74 0.111900 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 8.171188D-01
MO Center= -1.2D-01, -6.3D-11, -5.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.915048 1 Lu fyyz 103 -1.625813 1 Lu fyzz
104 -0.636548 1 Lu fzzz 101 0.540408 1 Lu fyyy
72 -0.395521 1 Lu fyyz 73 0.335784 1 Lu fyzz
92 -0.284907 1 Lu fyyz 93 0.241876 1 Lu fyzz
74 0.131807 1 Lu fzzz 71 -0.111900 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 8.555078D-01
MO Center= 2.0D-01, 2.8D-09, 2.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920170 1 Lu fxxy 97 1.874087 1 Lu fxxz
27 -0.486259 1 Lu py 28 -0.474589 1 Lu pz
66 -0.359167 1 Lu fxxy 67 -0.350547 1 Lu fxxz
54 0.339896 1 Lu dxy 55 0.331739 1 Lu dxz
135 -0.303413 2 F py 136 -0.296131 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.555078D-01
MO Center= 2.0D-01, -2.6D-10, -2.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.920170 1 Lu fxxz 96 1.874087 1 Lu fxxy
28 0.486259 1 Lu pz 27 -0.474589 1 Lu py
67 0.359167 1 Lu fxxz 66 -0.350547 1 Lu fxxy
55 -0.339896 1 Lu dxz 54 0.331739 1 Lu dxy
136 0.303413 2 F pz 135 -0.296131 2 F py
Vector 64 Occ=0.000000D+00 E= 1.177997D+00
MO Center= 1.6D+00, 1.3D-09, 1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.722504 2 F s 9 -4.210663 1 Lu s
129 -3.138802 2 F s 29 -2.946163 1 Lu px
95 -2.489740 1 Lu fxxx 23 1.948202 1 Lu px
26 1.854289 1 Lu px 130 -1.632686 2 F px
125 1.178160 2 F s 88 -1.152058 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.270337D+00
MO Center= 9.7D-01, 7.4D-10, 7.3D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.370078 1 Lu s 133 -3.246468 2 F s
26 2.712472 1 Lu px 98 -2.350835 1 Lu fxyy
100 -2.350835 1 Lu fxzz 134 1.911694 2 F px
29 1.673682 1 Lu px 56 -1.122976 1 Lu dyy
58 -1.122976 1 Lu dzz 130 -1.114094 2 F px
Vector 66 Occ=0.000000D+00 E= 1.273143D+00
MO Center= 1.7D+00, -1.1D-10, -1.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.314590 1 Lu fxxz 96 1.305224 1 Lu fxxy
132 1.299898 2 F pz 131 -1.290637 2 F py
28 1.026819 1 Lu pz 27 -1.019503 1 Lu py
136 -0.871047 2 F pz 135 0.864841 2 F py
25 0.658929 1 Lu pz 24 -0.654235 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.273143D+00
MO Center= 1.7D+00, 5.9D-10, 5.8D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.314590 1 Lu fxxy 97 1.305224 1 Lu fxxz
131 -1.299898 2 F py 132 -1.290637 2 F pz
27 -1.026819 1 Lu py 28 -1.019503 1 Lu pz
135 0.871047 2 F py 136 0.864841 2 F pz
24 -0.658929 1 Lu py 25 -0.654235 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.317373D+00
MO Center= 5.3D-01, -3.9D-09, -3.9D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.439570 1 Lu px 95 -6.398726 1 Lu fxxx
98 -5.577708 1 Lu fxyy 100 -5.577708 1 Lu fxzz
133 -4.929893 2 F s 129 4.753391 2 F s
23 4.092994 1 Lu px 88 -2.890058 1 Lu fxyy
90 -2.890058 1 Lu fxzz 85 -2.821663 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.369783D+00
MO Center= -7.4D-02, 3.3D-09, 3.3D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.622052 1 Lu pz 27 9.486207 1 Lu py
102 -5.702575 1 Lu fyyz 104 -5.702844 1 Lu fzzz
101 -5.622330 1 Lu fyyy 103 -5.622065 1 Lu fyzz
97 -5.505009 1 Lu fxxz 96 -5.427288 1 Lu fxxy
25 3.181803 1 Lu pz 24 3.136882 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.369783D+00
MO Center= -7.4D-02, 2.0D-10, 2.2D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.622052 1 Lu py 28 -9.486207 1 Lu pz
101 -5.702844 1 Lu fyyy 103 -5.702575 1 Lu fyzz
102 5.622065 1 Lu fyyz 104 5.622330 1 Lu fzzz
96 -5.505009 1 Lu fxxy 97 5.427288 1 Lu fxxz
24 3.181803 1 Lu py 25 -3.136882 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.447308D+00
MO Center= 6.3D-01, -5.4D-10, -5.5D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.096462 1 Lu px 129 -7.124712 2 F s
98 -7.043561 1 Lu fxyy 100 -7.043561 1 Lu fxzz
133 6.012242 2 F s 95 -4.643497 1 Lu fxxx
29 -4.356142 1 Lu px 130 2.341019 2 F px
85 -2.170009 1 Lu fxxx 134 -2.019452 2 F px
Vector 72 Occ=0.000000D+00 E= 1.649284D+00
MO Center= -1.2D-01, -2.0D-10, -2.1D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.102122 1 Lu s 8 10.940268 1 Lu s
7 7.450899 1 Lu s 6 -7.367993 1 Lu s
47 -6.121294 1 Lu dxx 50 -6.070828 1 Lu dyy
52 -6.070828 1 Lu dzz 53 -6.079878 1 Lu dxx
56 -5.313539 1 Lu dyy 58 -5.313539 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854126D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.751206 1 Lu gxxyz 147 1.647067 2 F dyz
99 -0.486154 1 Lu fxyz 116 -0.269530 1 Lu gyyyz
118 -0.269530 1 Lu gyzzz 69 0.152303 1 Lu fxyz
57 -0.151245 1 Lu dyz 89 -0.131454 1 Lu fxyz
51 0.065964 1 Lu dyz 79 0.064963 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.854128D+00
MO Center= 1.5D+00, -3.2D-11, -3.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.875533 1 Lu gxxyy 110 -0.875533 1 Lu gxxzz
146 0.823542 2 F dyy 148 -0.823542 2 F dzz
98 -0.243055 1 Lu fxyy 100 0.243055 1 Lu fxzz
115 -0.134713 1 Lu gyyyy 119 0.134713 1 Lu gzzzz
68 0.076153 1 Lu fxyy 70 -0.076153 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.920663D+00
MO Center= 8.5D-01, 2.6D-10, 2.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.535289 1 Lu gxxxz 106 1.513963 1 Lu gxxxy
145 -0.974346 2 F dxz 144 -0.960812 2 F dxy
97 -0.659705 1 Lu fxxz 96 -0.650541 1 Lu fxxy
55 -0.554432 1 Lu dxz 112 -0.549768 1 Lu gxyyz
114 -0.549848 1 Lu gxzzz 54 -0.546730 1 Lu dxy
Vector 76 Occ=0.000000D+00 E= 1.920663D+00
MO Center= 8.5D-01, 1.4D-12, -1.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.535289 1 Lu gxxxy 107 -1.513963 1 Lu gxxxz
144 -0.974346 2 F dxy 145 0.960812 2 F dxz
96 -0.659705 1 Lu fxxy 97 0.650541 1 Lu fxxz
54 -0.554432 1 Lu dxy 111 -0.549848 1 Lu gxyyy
113 -0.549768 1 Lu gxyzz 55 0.546730 1 Lu dxz
Vector 77 Occ=0.000000D+00 E= 2.265537D+00
MO Center= 3.9D-01, 1.5D-10, 1.6D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.716198 1 Lu px 95 -2.965407 1 Lu fxxx
8 -2.886544 1 Lu s 26 2.839709 1 Lu px
9 -2.630420 1 Lu s 108 -2.304581 1 Lu gxxyy
110 -2.304581 1 Lu gxxzz 88 -2.205807 1 Lu fxyy
90 -2.205807 1 Lu fxzz 98 -2.041031 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.304406D+00
MO Center= -1.1D-01, 1.9D-10, 2.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409283 1 Lu gyyzz 115 -0.753395 1 Lu gyyyy
119 -0.753395 1 Lu gzzzz 7 -0.218030 1 Lu s
8 0.217290 1 Lu s 6 0.050827 1 Lu s
47 -0.029859 1 Lu dxx 108 -0.029903 1 Lu gxxyy
110 -0.029903 1 Lu gxxzz 50 -0.028615 1 Lu dyy
Vector 79 Occ=0.000000D+00 E= 2.304427D+00
MO Center= -1.1D-01, 2.1D-10, 2.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.311534D+00
MO Center= -1.1D-01, 1.0D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.601877 1 Lu gxyyz 113 -4.265126 1 Lu gxyzz
114 -1.534434 1 Lu gxzzz 111 1.422149 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.311534D+00
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.601877 1 Lu gxyzz 112 4.265126 1 Lu gxyyz
111 -1.534434 1 Lu gxyyy 114 -1.422149 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.368048D+00
MO Center= 6.3D-02, 1.4D-10, 1.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.538257 1 Lu gxxyz 116 -1.031868 1 Lu gyyyz
118 -1.031868 1 Lu gyzzz 147 -0.529224 2 F dyz
99 0.122508 1 Lu fxyz 89 0.101947 1 Lu fxyz
51 -0.063745 1 Lu dyz 69 -0.063380 1 Lu fxyz
79 -0.033201 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.368118D+00
MO Center= 6.3D-02, 8.8D-11, 9.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.269225 1 Lu gxxyy 110 -3.269225 1 Lu gxxzz
115 -0.515872 1 Lu gyyyy 119 0.515872 1 Lu gzzzz
146 -0.264588 2 F dyy 148 0.264588 2 F dzz
98 0.061362 1 Lu fxyy 100 -0.061362 1 Lu fxzz
88 0.050804 1 Lu fxyy 90 -0.050804 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.709510D+00
MO Center= 4.1D-01, 7.5D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.601234 1 Lu gxyyz 114 2.600717 1 Lu gxzzz
111 2.564920 1 Lu gxyyy 113 2.565430 1 Lu gxyzz
55 -1.154898 1 Lu dxz 54 -1.139002 1 Lu dxy
49 -0.907075 1 Lu dxz 48 -0.894590 1 Lu dxy
145 -0.768813 2 F dxz 144 -0.758231 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.709510D+00
MO Center= 4.1D-01, 1.8D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.600717 1 Lu gxyyy 113 2.601234 1 Lu gxyzz
112 -2.565430 1 Lu gxyyz 114 -2.564920 1 Lu gxzzz
54 -1.154898 1 Lu dxy 55 1.139002 1 Lu dxz
48 -0.907075 1 Lu dxy 49 0.894590 1 Lu dxz
144 -0.768813 2 F dxy 145 0.758231 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.732222D+00
MO Center= 8.9D-03, -7.6D-11, -7.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.943899 1 Lu gxxyy 110 2.943899 1 Lu gxxzz
23 2.595831 1 Lu px 53 -2.519626 1 Lu dxx
117 -2.428336 1 Lu gyyzz 129 1.814957 2 F s
47 -1.718811 1 Lu dxx 105 1.391513 1 Lu gxxxx
115 -1.214038 1 Lu gyyyy 119 -1.214038 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.764865D+00
MO Center= -1.1D-01, 1.7D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.189032 1 Lu gyyyy 119 -2.189032 1 Lu gzzzz
108 2.149923 1 Lu gxxyy 110 -2.149923 1 Lu gxxzz
50 -1.900648 1 Lu dyy 52 1.900648 1 Lu dzz
56 -1.345872 1 Lu dyy 58 1.345872 1 Lu dzz
38 0.354760 1 Lu dyy 40 -0.354760 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.765101D+00
MO Center= -1.1D-01, -2.2D-10, -2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.378042 1 Lu gyyyz 118 4.378042 1 Lu gyzzz
109 4.299910 1 Lu gxxyz 51 -3.801029 1 Lu dyz
57 -2.691994 1 Lu dyz 39 0.709521 1 Lu dyz
63 0.584997 1 Lu dyz 45 0.184677 1 Lu dyz
147 0.055372 2 F dyz 89 -0.038295 1 Lu fxyz
Vector 89 Occ=0.000000D+00 E= 2.787861D+00
MO Center= 3.8D-02, -3.2D-10, -3.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.426630 1 Lu gxxxy 107 3.419616 1 Lu gxxxz
48 -2.534932 1 Lu dxy 49 -2.529743 1 Lu dxz
111 2.464987 1 Lu gxyyy 112 2.460151 1 Lu gxyyz
113 2.465197 1 Lu gxyzz 114 2.459941 1 Lu gxzzz
54 -1.664602 1 Lu dxy 55 -1.661195 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.787861D+00
MO Center= 3.8D-02, -4.2D-11, -3.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.419616 1 Lu gxxxy 107 -3.426630 1 Lu gxxxz
48 -2.529743 1 Lu dxy 49 2.534932 1 Lu dxz
111 2.459941 1 Lu gxyyy 112 -2.465197 1 Lu gxyyz
113 2.460151 1 Lu gxyzz 114 -2.464987 1 Lu gxzzz
54 -1.661195 1 Lu dxy 55 1.664602 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.293257D+00
MO Center= -1.2D-01, 2.1D-09, 2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.735652 1 Lu pz 24 13.242556 1 Lu py
28 9.044719 1 Lu pz 27 8.720022 1 Lu py
102 -7.285035 1 Lu fyyz 104 -7.284299 1 Lu fzzz
87 -7.209627 1 Lu fxxz 97 -7.217841 1 Lu fxxz
92 -7.061184 1 Lu fyyz 94 -7.062850 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.293257D+00
MO Center= -1.2D-01, 5.0D-11, 4.5D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.735652 1 Lu py 25 -13.242556 1 Lu pz
27 9.044719 1 Lu py 28 -8.720022 1 Lu pz
101 -7.284299 1 Lu fyyy 103 -7.285035 1 Lu fyzz
86 -7.209627 1 Lu fxxy 96 -7.217841 1 Lu fxxy
91 -7.062850 1 Lu fyyy 93 -7.061184 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.339353D+00
MO Center= -1.8D-01, -1.4D-09, -1.4D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.168556 1 Lu px 26 13.277833 1 Lu px
98 -10.442645 1 Lu fxyy 100 -10.442645 1 Lu fxzz
95 -10.359738 1 Lu fxxx 85 -9.943650 1 Lu fxxx
88 -9.962062 1 Lu fxyy 90 -9.962062 1 Lu fxzz
75 -3.238155 1 Lu fxxx 78 -3.232889 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.426327D+00
MO Center= 8.7D-01, 1.9D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.505694 2 F s 9 3.415945 1 Lu s
133 -3.147439 2 F s 105 -1.970740 1 Lu gxxxx
130 -1.776816 2 F px 95 -1.672316 1 Lu fxxx
23 1.600526 1 Lu px 117 1.521190 1 Lu gyyzz
29 1.506664 1 Lu px 50 -1.449308 1 Lu dyy
Vector 95 Occ=0.000000D+00 E= 3.479757D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.669384 1 Lu fyzz 92 1.821858 1 Lu fyyz
103 -1.351919 1 Lu fyzz 102 -0.922687 1 Lu fyyz
91 -0.883725 1 Lu fyyy 73 -0.812598 1 Lu fyzz
94 -0.603144 1 Lu fzzz 83 -0.568299 1 Lu fyzz
72 -0.554599 1 Lu fyyz 101 0.456829 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.479757D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.669385 1 Lu fyyz 93 -1.821859 1 Lu fyzz
102 -1.351919 1 Lu fyyz 103 0.922687 1 Lu fyzz
94 -0.883725 1 Lu fzzz 72 -0.812598 1 Lu fyyz
91 0.603143 1 Lu fyyy 82 -0.568299 1 Lu fyyz
73 0.554599 1 Lu fyzz 104 0.456829 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.497307D+00
MO Center= -1.1D-01, -3.6D-10, -3.5D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.265160 1 Lu fxyz 99 -2.705357 1 Lu fxyz
69 -1.605179 1 Lu fxyz 79 -1.117574 1 Lu fxyz
147 0.140525 2 F dyz 109 -0.060180 1 Lu gxxyz
116 0.054333 1 Lu gyyyz 118 0.054333 1 Lu gyzzz
57 -0.036282 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.497327D+00
MO Center= -1.1D-01, 7.5D-11, 7.7D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632563 1 Lu fxyy 90 -2.632563 1 Lu fxzz
98 -1.352642 1 Lu fxyy 100 1.352642 1 Lu fxzz
68 -0.802607 1 Lu fxyy 70 0.802607 1 Lu fxzz
78 -0.558767 1 Lu fxyy 80 0.558767 1 Lu fxzz
146 0.070254 2 F dyy 148 -0.070254 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.657340D+00
MO Center= -5.7D-02, -1.6D-09, -1.6D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.033468 1 Lu fxxy 87 2.037140 1 Lu fxxz
96 -1.784842 1 Lu fxxy 97 -1.788065 1 Lu fxxz
91 -0.930784 1 Lu fyyy 92 -0.932264 1 Lu fyyz
93 -0.930584 1 Lu fyzz 94 -0.932465 1 Lu fzzz
24 0.708627 1 Lu py 25 0.709906 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.657340D+00
MO Center= -5.7D-02, -2.6D-11, -4.7D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.037140 1 Lu fxxy 87 -2.033468 1 Lu fxxz
96 -1.788065 1 Lu fxxy 97 1.784842 1 Lu fxxz
91 -0.932465 1 Lu fyyy 92 0.930584 1 Lu fyyz
93 -0.932264 1 Lu fyzz 94 0.930784 1 Lu fzzz
24 0.709906 1 Lu py 25 -0.708627 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.972058D+00
MO Center= 6.4D-02, 1.7D-10, 1.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.245266 1 Lu s 7 13.362284 1 Lu s
6 -11.310015 1 Lu s 50 -9.257358 1 Lu dyy
52 -9.257358 1 Lu dzz 47 -9.087391 1 Lu dxx
9 6.605235 1 Lu s 44 -4.573259 1 Lu dyy
46 -4.573259 1 Lu dzz 41 -4.541151 1 Lu dxx
Vector 102 Occ=0.000000D+00 E= 3.985742D+00
MO Center= 1.2D+00, -4.8D-10, -4.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 15.415438 1 Lu s 7 10.712474 1 Lu s
6 -9.065031 1 Lu s 50 -7.530184 1 Lu dyy
52 -7.530184 1 Lu dzz 47 -7.217112 1 Lu dxx
129 -6.905520 2 F s 133 4.410974 2 F s
41 -3.642991 1 Lu dxx 44 -3.631865 1 Lu dyy
Vector 103 Occ=0.000000D+00 E= 4.103423D+00
MO Center= 5.8D-01, -7.7D-10, -7.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.985503 1 Lu s 7 14.187361 1 Lu s
6 -11.852043 1 Lu s 47 -10.055038 1 Lu dxx
50 -9.364434 1 Lu dyy 52 -9.364434 1 Lu dzz
9 6.172579 1 Lu s 41 -4.809118 1 Lu dxx
44 -4.760124 1 Lu dyy 46 -4.760124 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280054D+00
MO Center= 1.7D+00, 3.2D-11, 4.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.096796 2 F pz 127 1.056375 2 F py
124 0.905840 2 F pz 123 -0.872456 2 F py
132 0.695082 2 F pz 131 -0.669465 2 F py
25 0.630138 1 Lu pz 24 -0.606915 1 Lu py
22 0.468824 1 Lu pz 21 -0.451546 1 Lu py
Vector 105 Occ=0.000000D+00 E= 6.280054D+00
MO Center= 1.7D+00, 3.9D-10, 3.8D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.096796 2 F py 128 1.056375 2 F pz
123 -0.905840 2 F py 124 -0.872456 2 F pz
131 -0.695082 2 F py 132 -0.669465 2 F pz
24 -0.630138 1 Lu py 25 -0.606915 1 Lu pz
21 -0.468824 1 Lu py 22 -0.451546 1 Lu pz
Vector 106 Occ=0.000000D+00 E= 6.427259D+00
MO Center= 1.2D+00, 2.0D-09, 2.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.244456 1 Lu px 88 -6.777933 1 Lu fxyy
90 -6.777933 1 Lu fxzz 85 -6.402892 1 Lu fxxx
20 5.084971 1 Lu px 26 4.412814 1 Lu px
95 -3.980069 1 Lu fxxx 98 -3.493563 1 Lu fxyy
100 -3.493563 1 Lu fxzz 75 -2.562830 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.778838D+00
MO Center= -1.1D-01, 1.7D-09, 1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.162108 1 Lu pz 24 18.730725 1 Lu py
87 -12.549167 1 Lu fxxz 92 -12.552919 1 Lu fyyz
94 -12.552891 1 Lu fzzz 86 -12.266656 1 Lu fxxy
91 -12.270297 1 Lu fyyy 93 -12.270325 1 Lu fyzz
22 10.340954 1 Lu pz 21 10.108156 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.778838D+00
MO Center= -1.1D-01, 5.0D-10, 5.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.162108 1 Lu py 25 -18.730725 1 Lu pz
86 -12.549167 1 Lu fxxy 91 -12.552891 1 Lu fyyy
93 -12.552919 1 Lu fyzz 87 12.266656 1 Lu fxxz
92 12.270325 1 Lu fyyz 94 12.270297 1 Lu fzzz
21 10.340954 1 Lu py 22 -10.108156 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.877531D+00
MO Center= -8.3D-02, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.141357 1 Lu px 85 -16.567104 1 Lu fxxx
88 -16.417297 1 Lu fxyy 90 -16.417297 1 Lu fxzz
20 13.448442 1 Lu px 26 9.030631 1 Lu px
98 -8.438324 1 Lu fxyy 100 -8.438324 1 Lu fxzz
95 -8.136252 1 Lu fxxx 75 -6.386720 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.976626D+00
MO Center= -1.1D-01, -2.4D-09, -2.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.607075 1 Lu dyz 45 -4.778174 1 Lu dyz
109 -4.779023 1 Lu gxxyz 116 -4.794413 1 Lu gyyyz
118 -4.794413 1 Lu gyzzz 57 1.728998 1 Lu dyz
39 1.542147 1 Lu dyz 63 -0.331548 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.976657D+00
MO Center= -1.1D-01, 1.7D-10, -4.9D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.803486 1 Lu dyy 52 -3.803486 1 Lu dzz
44 -2.389077 1 Lu dyy 46 2.389077 1 Lu dzz
108 -2.389380 1 Lu gxxyy 110 2.389380 1 Lu gxxzz
115 -2.397125 1 Lu gyyyy 119 2.397125 1 Lu gzzzz
56 0.864410 1 Lu dyy 58 -0.864410 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.000195D+00
MO Center= -1.0D-01, -4.8D-09, -4.7D-09, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.405543 1 Lu dxy 49 5.344060 1 Lu dxz
111 -3.430461 1 Lu gxyyy 113 -3.430526 1 Lu gxyzz
106 -3.408922 1 Lu gxxxy 42 -3.390091 1 Lu dxy
112 -3.391508 1 Lu gxyyz 114 -3.391443 1 Lu gxzzz
107 -3.370150 1 Lu gxxxz 43 -3.351532 1 Lu dxz
Vector 113 Occ=0.000000D+00 E= 7.000195D+00
MO Center= -1.0D-01, 8.7D-11, -1.4D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.405543 1 Lu dxz 48 5.344060 1 Lu dxy
112 3.430526 1 Lu gxyyz 114 3.430461 1 Lu gxzzz
107 3.408922 1 Lu gxxxz 43 3.390091 1 Lu dxz
111 -3.391443 1 Lu gxyyy 113 -3.391508 1 Lu gxyzz
106 -3.370149 1 Lu gxxxy 42 -3.351532 1 Lu dxy
Vector 114 Occ=0.000000D+00 E= 7.341005D+00
MO Center= 2.3D-01, 2.2D-09, 2.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.768454 1 Lu dxx 105 -3.250787 1 Lu gxxxx
41 -2.552761 1 Lu dxx 117 2.525102 1 Lu gyyzz
50 -1.857050 1 Lu dyy 52 -1.857050 1 Lu dzz
44 1.358597 1 Lu dyy 46 1.358597 1 Lu dzz
115 1.262562 1 Lu gyyyy 119 1.262562 1 Lu gzzzz
Vector 115 Occ=0.000000D+00 E= 8.629084D+00
MO Center= -1.1D-01, -2.5D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.076546 1 Lu s 7 37.445282 1 Lu s
6 -31.187599 1 Lu s 47 -20.650685 1 Lu dxx
50 -20.291351 1 Lu dyy 52 -20.291351 1 Lu dzz
44 -14.606868 1 Lu dyy 46 -14.606868 1 Lu dzz
41 -14.432031 1 Lu dxx 9 6.789217 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.886158D+00
MO Center= 1.7D+00, -2.8D-13, -2.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974655 2 F dyy 142 -0.974655 2 F dzz
146 -0.453149 2 F dyy 148 0.453149 2 F dzz
78 -0.077543 1 Lu fxyy 80 0.077543 1 Lu fxzz
98 0.076156 1 Lu fxyy 100 -0.076156 1 Lu fxzz
108 0.073296 1 Lu gxxyy 110 -0.073296 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.886159D+00
MO Center= 1.7D+00, -3.5D-13, -3.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949310 2 F dyz 147 -0.906298 2 F dyz
79 -0.155100 1 Lu fxyz 99 0.152312 1 Lu fxyz
109 0.146582 1 Lu gxxyz 69 0.114902 1 Lu fxyz
116 -0.098176 1 Lu gyyyz 118 -0.098176 1 Lu gyzzz
57 0.069926 1 Lu dyz 51 0.054476 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.088361D+00
MO Center= 1.7D+00, 1.1D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.417588 2 F dxz 138 1.370062 2 F dxy
145 -0.779134 2 F dxz 144 -0.753014 2 F dxy
107 -0.290320 1 Lu gxxxz 106 -0.280587 1 Lu gxxxy
28 -0.212860 1 Lu pz 27 -0.205724 1 Lu py
97 -0.205317 1 Lu fxxz 96 -0.198433 1 Lu fxxy
Vector 119 Occ=0.000000D+00 E= 9.088361D+00
MO Center= 1.7D+00, 9.7D-13, 9.0D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.417588 2 F dxy 139 -1.370062 2 F dxz
144 -0.779134 2 F dxy 145 0.753014 2 F dxz
106 -0.290320 1 Lu gxxxy 107 0.280587 1 Lu gxxxz
27 -0.212860 1 Lu py 28 0.205724 1 Lu pz
96 -0.205317 1 Lu fxxy 97 0.198433 1 Lu fxxz
Vector 120 Occ=0.000000D+00 E= 9.661954D+00
MO Center= 1.7D+00, -9.1D-13, -3.8D-13, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.317833 1 Lu s 7 2.319272 1 Lu s
129 2.112967 2 F s 6 -1.997656 1 Lu s
26 -1.534217 1 Lu px 50 -1.509628 1 Lu dyy
52 -1.509628 1 Lu dzz 20 -1.481644 1 Lu px
85 1.262326 1 Lu fxxx 130 -1.255037 2 F px
Vector 121 Occ=0.000000D+00 E= 1.067317D+01
MO Center= -1.1D-01, -1.0D-10, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.230749 1 Lu fyyz 92 -2.245823 1 Lu fyyz
83 -2.088363 1 Lu fyzz 72 -1.734475 1 Lu fyyz
93 1.451705 1 Lu fyzz 73 1.121169 1 Lu fyzz
84 -1.077360 1 Lu fzzz 94 0.748154 1 Lu fzzz
102 0.710295 1 Lu fyyz 81 0.696408 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067317D+01
MO Center= -1.1D-01, -6.6D-11, -5.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.230749 1 Lu fyzz 93 -2.245823 1 Lu fyzz
82 2.088364 1 Lu fyyz 73 -1.734475 1 Lu fyzz
92 -1.451705 1 Lu fyyz 72 -1.121169 1 Lu fyyz
81 -1.077360 1 Lu fyyy 91 0.748154 1 Lu fyyy
103 0.710295 1 Lu fyzz 84 -0.696408 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.068639D+01
MO Center= -1.1D-01, -4.0D-10, -4.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284345 1 Lu fxyz 89 -4.380727 1 Lu fxyz
69 -3.369151 1 Lu fxyz 99 1.398900 1 Lu fxyz
147 -0.070942 2 F dyz 141 0.069932 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.068647D+01
MO Center= -1.1D-01, -2.3D-10, -2.3D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142176 1 Lu fxyy 80 -3.142176 1 Lu fxzz
88 -2.190381 1 Lu fxyy 90 2.190381 1 Lu fxzz
68 -1.684570 1 Lu fxyy 70 1.684570 1 Lu fxzz
98 0.699453 1 Lu fxyy 100 -0.699453 1 Lu fxzz
146 -0.035469 2 F dyy 148 0.035469 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.076556D+01
MO Center= -1.1D-01, -2.1D-10, -2.2D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.877296 1 Lu fxxz 76 2.835599 1 Lu fxxy
87 -2.013441 1 Lu fxxz 86 -1.984263 1 Lu fxxy
67 -1.510562 1 Lu fxxz 66 -1.488672 1 Lu fxxy
97 0.767657 1 Lu fxxz 96 0.756533 1 Lu fxxy
82 -0.687229 1 Lu fyyz 84 -0.686991 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.076556D+01
MO Center= -1.1D-01, -4.6D-11, -5.3D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.877296 1 Lu fxxy 77 -2.835599 1 Lu fxxz
86 -2.013441 1 Lu fxxy 87 1.984263 1 Lu fxxz
66 -1.510562 1 Lu fxxy 67 1.488672 1 Lu fxxz
96 0.767657 1 Lu fxxy 97 -0.756533 1 Lu fxxz
81 -0.686991 1 Lu fyyy 83 -0.687229 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.094898D+01
MO Center= -1.2D-01, -3.4D-10, -3.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.415618 1 Lu fxyy 80 2.415618 1 Lu fxzz
88 -2.116150 1 Lu fxyy 90 -2.116150 1 Lu fxzz
75 -1.772368 1 Lu fxxx 68 -1.306748 1 Lu fxyy
70 -1.306748 1 Lu fxzz 98 1.228118 1 Lu fxyy
100 1.228118 1 Lu fxzz 85 1.159447 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.328624D+01
MO Center= -1.1D-01, -5.8D-10, -6.1D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.650159 1 Lu pz 21 22.375286 1 Lu py
25 17.090128 1 Lu pz 24 16.168876 1 Lu py
87 -14.024293 1 Lu fxxz 92 -14.018755 1 Lu fyyz
94 -14.018825 1 Lu fzzz 86 -13.268306 1 Lu fxxy
91 -13.263134 1 Lu fyyy 93 -13.263068 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.328624D+01
MO Center= -1.1D-01, 2.1D-12, 2.3D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.650159 1 Lu py 22 -22.375286 1 Lu pz
24 17.090128 1 Lu py 25 -16.168876 1 Lu pz
86 -14.024292 1 Lu fxxy 91 -14.018825 1 Lu fyyy
93 -14.018755 1 Lu fyzz 87 13.268306 1 Lu fxxz
92 13.263068 1 Lu fyyz 94 13.263134 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.333972D+01
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.678249 1 Lu px 23 23.822751 1 Lu px
85 -19.544142 1 Lu fxxx 88 -19.480656 1 Lu fxyy
90 -19.480656 1 Lu fxzz 75 -14.027213 1 Lu fxxx
78 -14.070592 1 Lu fxyy 80 -14.070592 1 Lu fxzz
17 -10.982496 1 Lu px 26 6.541428 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009710D+01
MO Center= -1.1D-01, 4.5D-10, 4.7D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.389992 1 Lu s 7 32.108639 1 Lu s
41 -15.224967 1 Lu dxx 44 -15.244551 1 Lu dyy
46 -15.244551 1 Lu dzz 47 -15.121329 1 Lu dxx
50 -15.076016 1 Lu dyy 52 -15.076016 1 Lu dzz
6 -12.473408 1 Lu s 5 -11.176164 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282769D+01
MO Center= 1.7D+00, 2.1D-12, 2.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.441120 2 F s 129 5.937328 2 F s
133 -3.595044 2 F s 137 -3.375654 2 F dxx
140 -3.375573 2 F dyy 142 -3.375573 2 F dzz
143 -2.811925 2 F dxx 146 -2.808703 2 F dyy
148 -2.808703 2 F dzz 121 -2.131772 2 F s
Vector 133 Occ=0.000000D+00 E= 2.506017D+01
MO Center= -1.1D-01, -9.9D-12, -9.7D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.200618 1 Lu py 22 -23.378555 1 Lu pz
24 11.619640 1 Lu py 25 -11.224936 1 Lu pz
76 -11.268511 1 Lu fxxy 81 -11.268710 1 Lu fyyy
83 -11.268721 1 Lu fyzz 77 10.885735 1 Lu fxxz
82 10.885937 1 Lu fyyz 84 10.885926 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.506017D+01
MO Center= -1.1D-01, -2.7D-10, -2.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.200618 1 Lu pz 21 23.378555 1 Lu py
25 11.619640 1 Lu pz 24 11.224936 1 Lu py
77 -11.268511 1 Lu fxxz 82 -11.268721 1 Lu fyyz
84 -11.268710 1 Lu fzzz 76 -10.885735 1 Lu fxxy
81 -10.885926 1 Lu fyyy 83 -10.885937 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.510024D+01
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.862402 1 Lu px 23 16.424816 1 Lu px
75 -15.760095 1 Lu fxxx 78 -15.778130 1 Lu fxyy
80 -15.778130 1 Lu fxzz 85 -15.056134 1 Lu fxxx
88 -15.024506 1 Lu fxyy 90 -15.024506 1 Lu fxzz
26 4.253149 1 Lu px 98 -4.190906 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.438487D+01
MO Center= -1.1D-01, -9.5D-10, -9.8D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.015152 1 Lu pz 21 22.199908 1 Lu py
77 -13.538423 1 Lu fxxz 82 -13.538063 1 Lu fyyz
84 -13.538061 1 Lu fzzz 76 -13.058865 1 Lu fxxy
81 -13.058515 1 Lu fyyy 83 -13.058517 1 Lu fyzz
19 12.787336 1 Lu pz 18 12.334382 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.438487D+01
MO Center= -1.1D-01, 8.0D-13, -2.1D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.015152 1 Lu py 22 -22.199908 1 Lu pz
76 -13.538423 1 Lu fxxy 81 -13.538061 1 Lu fyyy
83 -13.538063 1 Lu fyzz 77 13.058865 1 Lu fxxz
82 13.058517 1 Lu fyyz 84 13.058515 1 Lu fzzz
18 12.787336 1 Lu py 19 -12.334382 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.444302D+01
MO Center= -1.1D-01, -9.2D-11, -9.2D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.174934 1 Lu px 75 -18.907146 1 Lu fxxx
78 -18.913919 1 Lu fxyy 80 -18.913919 1 Lu fxzz
17 17.715812 1 Lu px 65 -17.100315 1 Lu fxxx
68 -17.098690 1 Lu fxyy 70 -17.098690 1 Lu fxzz
23 13.896052 1 Lu px 85 -13.123261 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.093977D+01
MO Center= -1.1D-01, 1.4D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300824 1 Lu s 35 -8.061305 1 Lu dxx
38 -8.061199 1 Lu dyy 40 -8.061199 1 Lu dzz
8 3.424535 1 Lu s 5 2.681619 1 Lu s
2 -2.312274 1 Lu s 7 2.272450 1 Lu s
3 2.080003 1 Lu s 41 -1.834831 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488888D+01
MO Center= 1.7D+00, 6.3D-15, -5.1D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170134 2 F s 129 5.018672 2 F s
121 -4.202756 2 F s 133 -3.274137 2 F s
120 2.760916 2 F s 143 -2.153051 2 F dxx
146 -2.145261 2 F dyy 148 -2.145261 2 F dzz
137 -2.088206 2 F dxx 140 -2.089161 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032691D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.982806 1 Lu s 3 -11.333558 1 Lu s
7 10.729497 1 Lu s 5 -9.129715 1 Lu s
4 8.413576 1 Lu s 6 -7.587392 1 Lu s
2 6.420176 1 Lu s 41 -4.960286 1 Lu dxx
44 -4.966829 1 Lu dyy 46 -4.966829 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264332D+02
MO Center= -1.1D-01, 2.3D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.510974 1 Lu pz 21 9.232720 1 Lu py
16 5.198399 1 Lu pz 15 5.046314 1 Lu py
25 4.104815 1 Lu pz 77 -4.078443 1 Lu fxxz
82 -4.078245 1 Lu fyyz 84 -4.078244 1 Lu fzzz
24 3.984725 1 Lu py 76 -3.959124 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264332D+02
MO Center= -1.1D-01, 1.2D-12, -3.1D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.510974 1 Lu py 22 -9.232720 1 Lu pz
15 5.198399 1 Lu py 16 -5.046314 1 Lu pz
24 4.104815 1 Lu py 76 -4.078443 1 Lu fxxy
81 -4.078244 1 Lu fyyy 83 -4.078245 1 Lu fyzz
25 -3.984725 1 Lu pz 77 3.959124 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264511D+02
MO Center= -1.1D-01, -1.1D-10, -1.1D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.359187 1 Lu px 14 7.241395 1 Lu px
23 5.823118 1 Lu px 75 -5.737651 1 Lu fxxx
78 -5.740626 1 Lu fxyy 80 -5.740626 1 Lu fxzz
85 -5.436504 1 Lu fxxx 88 -5.429143 1 Lu fxyy
90 -5.429143 1 Lu fxzz 11 4.675286 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540637D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313947 1 Lu s 3 18.950608 1 Lu s
35 -18.180334 1 Lu dxx 38 -18.180188 1 Lu dyy
40 -18.180188 1 Lu dzz 2 -14.813101 1 Lu s
4 -8.170584 1 Lu s 5 7.901594 1 Lu s
8 6.247693 1 Lu s 7 3.550620 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387291D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.191145 1 Lu s 35 -86.265440 1 Lu dxx
38 -86.262036 1 Lu dyy 40 -86.262036 1 Lu dzz
8 60.615801 1 Lu s 7 41.491242 1 Lu s
2 -34.741744 1 Lu s 3 32.216724 1 Lu s
41 -27.930714 1 Lu dxx 44 -27.948792 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.725886D+02
MO Center= -1.2D-01, -3.0D-11, -3.1D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.322225 1 Lu s 35 -66.637466 1 Lu dxx
38 -66.634347 1 Lu dyy 40 -66.634347 1 Lu dzz
8 52.293140 1 Lu s 7 36.645868 1 Lu s
41 -23.699515 1 Lu dxx 44 -23.716097 1 Lu dyy
46 -23.716097 1 Lu dzz 47 -16.134634 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541636D+01
MO Center= 1.8D+00, -1.3D-13, -6.7D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550071 2 F s 121 0.467638 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953755D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020231 1 Lu s 5 -1.001505 1 Lu s
3 -0.598885 1 Lu s 6 -0.447404 1 Lu s
2 0.207778 1 Lu s 8 0.052927 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.294947D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324213 1 Lu pz
18 -0.269804 1 Lu py 19 0.262628 1 Lu pz
12 0.205386 1 Lu py 13 -0.199924 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.294947D+01
MO Center= -1.1D-01, 1.5D-09, 1.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324213 1 Lu py
19 -0.269804 1 Lu pz 18 -0.262628 1 Lu py
13 0.205386 1 Lu pz 12 0.199924 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294345D+01
MO Center= -1.1D-01, -4.1D-10, -4.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465084 1 Lu px 17 -0.376358 1 Lu px
11 0.286733 1 Lu px 20 0.030851 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.267498D+00
MO Center= -1.1D-01, -1.6D-10, -1.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722951 1 Lu dyy 40 -0.722951 1 Lu dzz
44 0.199999 1 Lu dyy 46 -0.199999 1 Lu dzz
50 0.045141 1 Lu dyy 52 -0.045141 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.267498D+00
MO Center= -1.1D-01, 1.9D-10, 1.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445902 1 Lu dyz 45 0.399998 1 Lu dyz
51 0.090282 1 Lu dyz 109 -0.026433 1 Lu gxxyz
116 -0.025696 1 Lu gyyyz 118 -0.025696 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.263649D+00
MO Center= -1.1D-01, -3.0D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025702 1 Lu dxz 36 1.019885 1 Lu dxy
43 -0.283115 1 Lu dxz 42 0.281510 1 Lu dxy
49 -0.064104 1 Lu dxz 48 0.063741 1 Lu dxy
Vector 9 Occ=1.000000D+00 E=-6.263649D+00
MO Center= -1.1D-01, -1.8D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025702 1 Lu dxy 37 1.019885 1 Lu dxz
42 0.283115 1 Lu dxy 43 0.281510 1 Lu dxz
48 0.064104 1 Lu dxy 49 0.063741 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.262379D+00
MO Center= -1.1D-01, -1.6D-10, -1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835508 1 Lu dxx 38 -0.417625 1 Lu dyy
40 -0.417625 1 Lu dzz 41 0.231165 1 Lu dxx
44 -0.113755 1 Lu dyy 46 -0.113755 1 Lu dzz
47 0.054709 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.844897D+00
MO Center= -1.1D-01, 1.2D-09, 1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776563 1 Lu s 8 -0.773757 1 Lu s
7 -0.613526 1 Lu s 4 -0.530682 1 Lu s
6 0.329762 1 Lu s 3 0.276957 1 Lu s
2 -0.086605 1 Lu s 117 0.044079 1 Lu gyyzz
108 0.042175 1 Lu gxxyy 110 0.042175 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.664718D+00
MO Center= 2.1D-01, -1.7D-10, -1.7D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446385 1 Lu px 20 0.390893 1 Lu px
14 0.313273 1 Lu px 125 0.223165 2 F s
129 0.157522 2 F s 11 0.154251 1 Lu px
17 -0.097717 1 Lu px 26 0.082949 1 Lu px
121 -0.075836 2 F s 85 0.059363 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.631130D+00
MO Center= -1.2D-01, -1.5D-09, -1.5D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.344184 1 Lu pz 24 0.338327 1 Lu py
22 0.311225 1 Lu pz 21 0.305929 1 Lu py
16 0.253849 1 Lu pz 15 0.249529 1 Lu py
13 0.124953 1 Lu pz 12 0.122826 1 Lu py
28 0.085275 1 Lu pz 27 0.083824 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.631130D+00
MO Center= -1.2D-01, -3.8D-11, -1.8D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.344184 1 Lu py 25 -0.338327 1 Lu pz
21 0.311225 1 Lu py 22 -0.305929 1 Lu pz
15 0.253849 1 Lu py 16 -0.249529 1 Lu pz
12 0.124953 1 Lu py 13 -0.122826 1 Lu pz
27 0.085275 1 Lu py 28 -0.083824 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.441569D+00
MO Center= 1.4D+00, 1.2D-10, 1.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533643 2 F s 129 0.425881 2 F s
23 -0.226694 1 Lu px 20 -0.196980 1 Lu px
121 -0.179406 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057993 1 Lu px 88 -0.058223 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513613D-01
MO Center= -1.1D-01, 9.1D-10, 9.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217487 1 Lu fyzz 72 1.056749 1 Lu fyyz
83 0.560534 1 Lu fyzz 82 0.486529 1 Lu fyyz
71 -0.405967 1 Lu fyyy 93 0.399274 1 Lu fyzz
74 -0.352370 1 Lu fzzz 92 0.346560 1 Lu fyyz
81 -0.186894 1 Lu fyyy 84 -0.162219 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.513613D-01
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217487 1 Lu fyyz 73 -1.056749 1 Lu fyzz
82 0.560534 1 Lu fyyz 83 -0.486529 1 Lu fyzz
74 -0.405967 1 Lu fzzz 92 0.399274 1 Lu fyyz
71 0.352370 1 Lu fyyy 93 -0.346560 1 Lu fyzz
84 -0.186894 1 Lu fzzz 81 0.162219 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.476938D-01
MO Center= -1.1D-01, -1.6D-10, -1.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634429 1 Lu fxyz 79 1.211570 1 Lu fxyz
89 0.863339 1 Lu fxyz 99 0.329768 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476873D-01
MO Center= -1.1D-01, -8.3D-10, -8.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317215 1 Lu fxyy 70 -1.317216 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164884 1 Lu fxyy 100 -0.164884 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460406D-01
MO Center= -1.1D-01, 5.6D-11, -1.9D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.203672 1 Lu fxxy 67 -1.144901 1 Lu fxxz
76 0.552337 1 Lu fxxy 77 -0.525369 1 Lu fxxz
86 0.392027 1 Lu fxxy 87 -0.372886 1 Lu fxxz
71 -0.300889 1 Lu fyyy 73 -0.301415 1 Lu fyzz
72 0.286698 1 Lu fyyz 74 0.286197 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460406D-01
MO Center= -1.1D-01, 6.4D-09, 6.8D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203672 1 Lu fxxz 66 1.144901 1 Lu fxxy
77 0.552337 1 Lu fxxz 76 0.525369 1 Lu fxxy
87 0.392027 1 Lu fxxz 86 0.372886 1 Lu fxxy
72 -0.301415 1 Lu fyyz 74 -0.300889 1 Lu fzzz
71 -0.286198 1 Lu fyyy 73 -0.286698 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454947D-01
MO Center= -8.5D-02, -6.3D-09, -6.5D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011851 1 Lu fxyy 70 1.011851 1 Lu fxzz
65 -0.675045 1 Lu fxxx 78 0.464314 1 Lu fxyy
80 0.464314 1 Lu fxzz 88 0.333067 1 Lu fxyy
90 0.333067 1 Lu fxzz 75 -0.310676 1 Lu fxxx
85 -0.220384 1 Lu fxxx 98 0.121025 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152144D-01
MO Center= 1.6D+00, 6.2D-10, 6.2D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432126 2 F px 130 0.357006 2 F px
122 0.295388 2 F px 53 -0.152640 1 Lu dxx
68 -0.129489 1 Lu fxyy 70 -0.129489 1 Lu fxzz
23 0.116426 1 Lu px 8 0.110717 1 Lu s
9 -0.096566 1 Lu s 5 -0.090710 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021736D-01
MO Center= 1.6D+00, 4.1D-11, 3.4D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.307335 2 F pz 127 0.305492 2 F py
132 -0.281644 2 F pz 131 0.279955 2 F py
124 -0.211487 2 F pz 123 0.210219 2 F py
55 -0.129666 1 Lu dxz 54 0.128888 1 Lu dxy
67 0.099614 1 Lu fxxz 66 -0.099016 1 Lu fxxy
Vector 25 Occ=1.000000D+00 E=-7.021736D-01
MO Center= 1.6D+00, -4.1D-10, -4.0D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307335 2 F py 128 0.305492 2 F pz
131 0.281644 2 F py 132 0.279955 2 F pz
123 0.211487 2 F py 124 0.210219 2 F pz
54 0.129666 1 Lu dxy 55 0.128888 1 Lu dxz
66 -0.099614 1 Lu fxxy 67 -0.099016 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.563872D-01
MO Center= -2.8D-01, -4.8D-09, -4.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.726897 1 Lu s 8 -1.394817 1 Lu s
7 -0.926892 1 Lu s 133 -0.869522 2 F s
26 -0.712818 1 Lu px 6 0.626108 1 Lu s
29 0.550122 1 Lu px 50 0.432367 1 Lu dyy
52 0.432367 1 Lu dzz 98 0.323465 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629522D-01
MO Center= -1.2D-01, -1.0D-08, -1.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588992 1 Lu dyy 58 -0.588992 1 Lu dzz
50 0.284213 1 Lu dyy 52 -0.284213 1 Lu dzz
62 0.248274 1 Lu dyy 64 -0.248274 1 Lu dzz
38 -0.189167 1 Lu dyy 40 0.189167 1 Lu dzz
108 -0.085269 1 Lu gxxyy 110 0.085269 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629410D-01
MO Center= -1.2D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177676 1 Lu dyz 51 0.568447 1 Lu dyz
63 0.496884 1 Lu dyz 39 -0.378317 1 Lu dyz
109 -0.170476 1 Lu gxxyz 116 -0.152114 1 Lu gyyyz
118 -0.152114 1 Lu gyzzz 45 0.097462 1 Lu dyz
99 -0.059265 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316621D-01
MO Center= -1.0D+00, -2.3D-07, -2.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.932185 1 Lu px 29 0.777464 1 Lu px
95 -0.550266 1 Lu fxxx 98 -0.546007 1 Lu fxyy
100 -0.546007 1 Lu fxzz 133 -0.408101 2 F s
53 -0.400245 1 Lu dxx 85 -0.314776 1 Lu fxxx
88 -0.314899 1 Lu fxyy 90 -0.314899 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310793D-01
MO Center= -6.4D-01, 2.3D-07, 2.3D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.856798 1 Lu py 28 0.858652 1 Lu pz
54 -0.668813 1 Lu dxy 55 -0.670261 1 Lu dxz
101 -0.404503 1 Lu fyyy 102 -0.405367 1 Lu fyyz
103 -0.404492 1 Lu fyzz 104 -0.405378 1 Lu fzzz
96 -0.388066 1 Lu fxxy 97 -0.388906 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310793D-01
MO Center= -6.4D-01, 4.0D-09, 6.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.858652 1 Lu py 28 -0.856798 1 Lu pz
54 -0.670261 1 Lu dxy 55 0.668813 1 Lu dxz
101 -0.405378 1 Lu fyyy 102 0.404492 1 Lu fyyz
103 -0.405367 1 Lu fyzz 104 0.404503 1 Lu fzzz
96 -0.388906 1 Lu fxxy 97 0.388066 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847449D-01
MO Center= 4.7D-01, 1.7D-08, 1.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.555094 1 Lu dxy 61 0.546771 1 Lu dxz
30 0.502837 1 Lu py 31 0.495297 1 Lu pz
27 0.482852 1 Lu py 28 0.475612 1 Lu pz
54 0.368986 1 Lu dxy 55 0.363453 1 Lu dxz
96 -0.332697 1 Lu fxxy 97 -0.327708 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.847449D-01
MO Center= 4.7D-01, 3.2D-09, 3.6D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.555094 1 Lu dxz 60 0.546771 1 Lu dxy
31 -0.502837 1 Lu pz 30 0.495297 1 Lu py
28 -0.482852 1 Lu pz 27 0.475612 1 Lu py
55 -0.368986 1 Lu dxz 54 0.363453 1 Lu dxy
97 0.332697 1 Lu fxxz 96 -0.327708 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.682080D-02
MO Center= 1.7D+00, -3.4D-09, -3.6D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574826 1 Lu s 133 -1.440828 2 F s
29 0.928863 1 Lu px 9 0.802734 1 Lu s
32 0.716685 1 Lu px 62 -0.528748 1 Lu dyy
64 -0.528748 1 Lu dzz 56 -0.440613 1 Lu dyy
58 -0.440613 1 Lu dzz 59 0.408450 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.024968D-03
MO Center= -2.3D+00, -4.5D-08, -4.9D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667261 1 Lu s 62 -1.373851 1 Lu dyy
64 -1.373851 1 Lu dzz 9 1.278294 1 Lu s
59 -1.207544 1 Lu dxx 53 -0.889791 1 Lu dxx
29 0.880856 1 Lu px 32 -0.874190 1 Lu px
56 -0.678138 1 Lu dyy 58 -0.678138 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.073107D-03
MO Center= 3.6D-01, 4.3D-08, 4.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.999021 1 Lu pz 33 0.981996 1 Lu py
31 -0.920043 1 Lu pz 30 -0.904364 1 Lu py
61 0.337350 1 Lu dxz 60 0.331601 1 Lu dxy
55 -0.283947 1 Lu dxz 54 -0.279108 1 Lu dxy
25 0.250463 1 Lu pz 24 0.246195 1 Lu py
Vector 37 Occ=0.000000D+00 E= 1.073107D-03
MO Center= 3.6D-01, -1.5D-09, 1.3D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.999021 1 Lu py 34 0.981996 1 Lu pz
30 0.920043 1 Lu py 31 -0.904364 1 Lu pz
60 -0.337350 1 Lu dxy 61 0.331601 1 Lu dxz
54 0.283947 1 Lu dxy 55 -0.279108 1 Lu dxz
24 -0.250463 1 Lu py 25 0.246195 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 2.740020D-02
MO Center= 8.1D-01, -5.2D-09, -5.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671191 1 Lu px 133 -2.902173 2 F s
10 -2.466734 1 Lu s 59 2.159001 1 Lu dxx
9 1.834373 1 Lu s 26 -1.273282 1 Lu px
32 -1.236986 1 Lu px 134 0.845742 2 F px
62 0.665578 1 Lu dyy 64 0.665578 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.197753D-02
MO Center= -5.5D-01, -4.0D-09, -4.2D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.306291 1 Lu py 28 1.311048 1 Lu pz
60 -1.265984 1 Lu dxy 61 -1.270595 1 Lu dxz
30 -0.698116 1 Lu py 31 -0.700658 1 Lu pz
54 0.578077 1 Lu dxy 55 0.580182 1 Lu dxz
101 -0.569923 1 Lu fyyy 102 -0.572052 1 Lu fyyz
Vector 40 Occ=0.000000D+00 E= 7.197753D-02
MO Center= -5.5D-01, -1.1D-08, -1.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.311048 1 Lu py 28 -1.306291 1 Lu pz
60 -1.270595 1 Lu dxy 61 1.265984 1 Lu dxz
30 -0.700658 1 Lu py 31 0.698116 1 Lu pz
54 0.580182 1 Lu dxy 55 -0.578077 1 Lu dxz
101 -0.571999 1 Lu fyyy 102 0.569976 1 Lu fyyz
Vector 41 Occ=0.000000D+00 E= 8.314068D-02
MO Center= -1.1D-01, 1.3D-08, 1.3D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827377 1 Lu dyz 57 -0.858595 1 Lu dyz
51 -0.436773 1 Lu dyz 39 0.338356 1 Lu dyz
45 -0.150263 1 Lu dyz 116 -0.065301 1 Lu gyyyz
118 -0.065301 1 Lu gyzzz 109 -0.058924 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323758D-02
MO Center= -1.1D-01, 1.0D-08, 1.0D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913711 1 Lu dyy 64 -0.913711 1 Lu dzz
56 -0.429178 1 Lu dyy 58 0.429178 1 Lu dzz
50 -0.218335 1 Lu dyy 52 0.218335 1 Lu dzz
38 0.169158 1 Lu dyy 40 -0.169158 1 Lu dzz
44 -0.075137 1 Lu dyy 46 0.075137 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886780D-02
MO Center= 1.4D-01, -3.9D-09, -3.9D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.436370 1 Lu s 133 -2.131362 2 F s
59 1.393204 1 Lu dxx 134 1.236366 2 F px
29 1.133699 1 Lu px 26 0.939459 1 Lu px
62 -0.710050 1 Lu dyy 64 -0.710050 1 Lu dzz
53 -0.611432 1 Lu dxx 95 -0.374950 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415935D-01
MO Center= 6.1D-01, 1.6D-09, 1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890199 1 Lu s 59 -2.733883 1 Lu dxx
10 1.914450 1 Lu s 62 -1.414274 1 Lu dyy
64 -1.414274 1 Lu dzz 133 1.403602 2 F s
134 1.329938 2 F px 32 -0.890704 1 Lu px
26 0.885402 1 Lu px 56 -0.833894 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702650D-01
MO Center= 1.5D+00, -1.1D-09, -1.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.573203 2 F py 136 1.577067 2 F pz
60 -1.432933 1 Lu dxy 61 -1.436452 1 Lu dxz
30 -0.607586 1 Lu py 31 -0.609078 1 Lu pz
131 -0.389670 2 F py 132 -0.390627 2 F pz
27 0.254466 1 Lu py 28 0.255091 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.702650D-01
MO Center= 1.5D+00, -1.1D-10, 3.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.577067 2 F py 136 1.573203 2 F pz
60 1.436452 1 Lu dxy 61 -1.432933 1 Lu dxz
30 0.609078 1 Lu py 31 -0.607586 1 Lu pz
131 0.390627 2 F py 132 -0.389670 2 F pz
27 -0.255091 1 Lu py 28 0.254466 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.903954D-01
MO Center= 6.7D-01, -9.9D-10, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.212006 1 Lu s 9 2.676640 1 Lu s
62 -2.629143 1 Lu dyy 64 -2.629143 1 Lu dzz
59 -2.268418 1 Lu dxx 134 -1.537251 2 F px
133 1.229234 2 F s 56 -1.095661 1 Lu dyy
58 -1.095661 1 Lu dzz 53 -0.945158 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129459D-01
MO Center= 1.0D+00, 1.1D-09, 1.1D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210783 2 F s 9 -11.532883 1 Lu s
29 -6.949653 1 Lu px 134 -4.597971 2 F px
129 -3.231176 2 F s 59 -2.263200 1 Lu dxx
26 -1.659689 1 Lu px 62 1.428151 1 Lu dyy
64 1.428151 1 Lu dzz 56 1.021672 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816320D-01
MO Center= -2.4D-01, 4.5D-09, 4.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.046259 1 Lu pz 27 6.009002 1 Lu py
97 -2.368576 1 Lu fxxz 96 -2.353980 1 Lu fxxy
31 -2.318241 1 Lu pz 102 -2.322222 1 Lu fyyz
104 -2.322015 1 Lu fzzz 30 -2.303956 1 Lu py
101 -2.307707 1 Lu fyyy 103 -2.307913 1 Lu fyzz
Vector 50 Occ=0.000000D+00 E= 3.816320D-01
MO Center= -2.4D-01, 1.5D-09, 1.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.046259 1 Lu py 28 -6.009002 1 Lu pz
96 -2.368576 1 Lu fxxy 97 2.353980 1 Lu fxxz
30 -2.318241 1 Lu py 101 -2.322015 1 Lu fyyy
103 -2.322222 1 Lu fyzz 31 2.303956 1 Lu pz
102 2.307913 1 Lu fyyz 104 2.307707 1 Lu fzzz
Vector 51 Occ=0.000000D+00 E= 4.308631D-01
MO Center= -2.7D-01, 6.8D-09, 6.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794601 1 Lu px 29 -4.884408 1 Lu px
95 -3.894815 1 Lu fxxx 98 -3.704418 1 Lu fxyy
100 -3.704418 1 Lu fxzz 133 3.233218 2 F s
88 -1.508492 1 Lu fxyy 90 -1.508492 1 Lu fxzz
85 -1.480420 1 Lu fxxx 59 -1.305458 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491932D-01
MO Center= -2.4D-01, 1.6D-09, 1.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419215 1 Lu s 53 -4.525192 1 Lu dxx
56 -4.468503 1 Lu dyy 58 -4.468503 1 Lu dzz
59 -4.305791 1 Lu dxx 62 -4.165463 1 Lu dyy
64 -4.165463 1 Lu dzz 10 3.920916 1 Lu s
47 -1.210273 1 Lu dxx 50 -1.180936 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.152960D-01
MO Center= -1.5D-01, -5.6D-11, -2.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652027 1 Lu dyy 58 -1.652027 1 Lu dzz
108 -0.822195 1 Lu gxxyy 110 0.822195 1 Lu gxxzz
115 -0.820889 1 Lu gyyyy 119 0.820889 1 Lu gzzzz
62 -0.634891 1 Lu dyy 64 0.634891 1 Lu dzz
44 -0.296663 1 Lu dyy 46 0.296663 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.153251D-01
MO Center= -1.5D-01, -3.1D-09, -3.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.303789 1 Lu dyz 109 -1.644292 1 Lu gxxyz
116 -1.641468 1 Lu gyyyz 118 -1.641468 1 Lu gyzzz
63 -1.269610 1 Lu dyz 45 -0.593222 1 Lu dyz
39 0.574406 1 Lu dyz 99 -0.489923 1 Lu fxyz
51 -0.398358 1 Lu dyz 69 0.096463 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.605072D-01
MO Center= -2.7D-01, 4.0D-11, 6.4D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.473284 1 Lu s 53 2.303633 1 Lu dxx
26 1.644275 1 Lu px 56 -1.328502 1 Lu dyy
58 -1.328502 1 Lu dzz 129 -1.143299 2 F s
59 -1.041202 1 Lu dxx 23 -0.960107 1 Lu px
117 0.919452 1 Lu gyyzz 134 0.885314 2 F px
Vector 56 Occ=0.000000D+00 E= 7.675923D-01
MO Center= -3.1D-01, -3.3D-09, -3.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342784 1 Lu dxy 55 2.342550 1 Lu dxz
106 -1.127380 1 Lu gxxxy 107 -1.127267 1 Lu gxxxz
111 -1.114518 1 Lu gxyyy 112 -1.114540 1 Lu gxyyz
113 -1.114651 1 Lu gxyzz 114 -1.114407 1 Lu gxzzz
60 -1.055899 1 Lu dxy 61 -1.055794 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.675923D-01
MO Center= -3.1D-01, -8.7D-11, -1.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342550 1 Lu dxy 55 -2.342784 1 Lu dxz
106 -1.127267 1 Lu gxxxy 107 1.127380 1 Lu gxxxz
111 -1.114407 1 Lu gxyyy 112 1.114651 1 Lu gxyyz
113 -1.114540 1 Lu gxyzz 114 1.114518 1 Lu gxzzz
60 -1.055794 1 Lu dxy 61 1.055899 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 7.974906D-01
MO Center= -1.2D-01, -1.2D-09, -1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.917479 1 Lu fyzz 102 1.630392 1 Lu fyyz
101 -0.639830 1 Lu fyyy 104 -0.544034 1 Lu fzzz
73 -0.394624 1 Lu fyzz 72 -0.335540 1 Lu fyyz
93 -0.298456 1 Lu fyzz 92 -0.253771 1 Lu fyyz
71 0.131464 1 Lu fyyy 74 0.111781 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 7.974906D-01
MO Center= -1.2D-01, -1.1D-09, -1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.917479 1 Lu fyyz 103 -1.630392 1 Lu fyzz
104 -0.639830 1 Lu fzzz 101 0.544034 1 Lu fyyy
72 -0.394624 1 Lu fyyz 73 0.335540 1 Lu fyzz
92 -0.298456 1 Lu fyyz 93 0.253771 1 Lu fyzz
74 0.131464 1 Lu fzzz 71 -0.111781 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 8.078444D-01
MO Center= -4.3D-02, 1.7D-09, 1.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.019801 1 Lu fxyy 100 -2.019801 1 Lu fxzz
68 -0.417260 1 Lu fxyy 70 0.417260 1 Lu fxzz
88 -0.307099 1 Lu fxyy 90 0.307099 1 Lu fxzz
56 0.193055 1 Lu dyy 58 -0.193055 1 Lu dzz
108 -0.100057 1 Lu gxxyy 110 0.100057 1 Lu gxxzz
Vector 61 Occ=0.000000D+00 E= 8.079554D-01
MO Center= -4.2D-02, 7.1D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.039196 1 Lu fxyz 69 -0.834518 1 Lu fxyz
89 -0.613888 1 Lu fxyz 57 0.388089 1 Lu dyz
109 -0.201229 1 Lu gxxyz 116 -0.176392 1 Lu gyyyz
118 -0.176392 1 Lu gyzzz 63 -0.147973 1 Lu dyz
147 0.137778 2 F dyz 79 -0.091837 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.517474D-01
MO Center= 2.1D-01, 2.0D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.872146 1 Lu fxxy 97 1.822850 1 Lu fxxz
27 -0.393139 1 Lu py 28 -0.382787 1 Lu pz
66 -0.361096 1 Lu fxxy 67 -0.351588 1 Lu fxxz
54 0.348581 1 Lu dxy 55 0.339402 1 Lu dxz
135 -0.304687 2 F py 136 -0.296664 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.517474D-01
MO Center= 2.1D-01, -4.0D-11, -3.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.872146 1 Lu fxxz 96 1.822850 1 Lu fxxy
28 0.393139 1 Lu pz 27 -0.382787 1 Lu py
67 0.361096 1 Lu fxxz 66 -0.351588 1 Lu fxxy
55 -0.348581 1 Lu dxz 54 0.339402 1 Lu dxy
136 0.304687 2 F pz 135 -0.296664 2 F py
Vector 64 Occ=0.000000D+00 E= 1.167426D+00
MO Center= 1.4D+00, 1.1D-09, 1.1D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.563759 2 F s 9 -4.519260 1 Lu s
95 -3.147337 1 Lu fxxx 29 -3.083381 1 Lu px
129 -2.943401 2 F s 26 2.857385 1 Lu px
23 2.371749 1 Lu px 130 -1.498762 2 F px
88 -1.457617 1 Lu fxyy 90 -1.457617 1 Lu fxzz
Vector 65 Occ=0.000000D+00 E= 1.260504D+00
MO Center= 9.9D-01, 5.0D-08, 4.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.162581 1 Lu s 26 4.321133 1 Lu px
98 -3.317208 1 Lu fxyy 100 -3.317208 1 Lu fxzz
133 -2.802803 2 F s 95 -2.051852 1 Lu fxxx
134 1.830488 2 F px 56 -1.464717 1 Lu dyy
58 -1.464717 1 Lu dzz 23 1.406038 1 Lu px
Vector 66 Occ=0.000000D+00 E= 1.263511D+00
MO Center= 4.1D-01, 4.6D-10, -6.8D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -8.228993 1 Lu pz 27 7.769628 1 Lu py
97 5.245997 1 Lu fxxz 96 -4.953151 1 Lu fxxy
102 4.946526 1 Lu fyyz 104 4.946437 1 Lu fzzz
101 -4.670313 1 Lu fyyy 103 -4.670398 1 Lu fyzz
25 -3.277913 1 Lu pz 24 3.094931 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.263511D+00
MO Center= 4.1D-01, -2.5D-08, -2.3D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.228994 1 Lu py 28 7.769629 1 Lu pz
96 -5.245997 1 Lu fxxy 97 -4.953151 1 Lu fxxz
101 -4.946437 1 Lu fyyy 103 -4.946527 1 Lu fyzz
102 -4.670398 1 Lu fyyz 104 -4.670314 1 Lu fzzz
24 3.277913 1 Lu py 25 3.094931 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.275268D+00
MO Center= 1.2D+00, -1.0D-07, -1.0D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.528679 1 Lu py 28 5.509202 1 Lu pz
101 -3.354595 1 Lu fyyy 102 -3.342764 1 Lu fyyz
103 -3.354582 1 Lu fyzz 104 -3.342777 1 Lu fzzz
96 -2.645776 1 Lu fxxy 97 -2.636455 1 Lu fxxz
24 1.880901 1 Lu py 25 1.874275 1 Lu pz
Vector 69 Occ=0.000000D+00 E= 1.275268D+00
MO Center= 1.2D+00, 9.2D-10, -1.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.509204 1 Lu py 28 -5.528680 1 Lu pz
101 -3.342778 1 Lu fyyy 102 3.354583 1 Lu fyyz
103 -3.342765 1 Lu fyzz 104 3.354595 1 Lu fzzz
96 -2.636456 1 Lu fxxy 97 2.645777 1 Lu fxxz
24 1.874276 1 Lu py 25 -1.880902 1 Lu pz
Vector 70 Occ=0.000000D+00 E= 1.277662D+00
MO Center= 5.3D-01, 7.7D-08, 7.7D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.533960 1 Lu px 95 -6.699820 1 Lu fxxx
98 -6.271860 1 Lu fxyy 100 -6.271860 1 Lu fxzz
23 4.386254 1 Lu px 133 -4.123744 2 F s
129 3.849158 2 F s 88 -3.142924 1 Lu fxyy
90 -3.142924 1 Lu fxzz 85 -3.117055 1 Lu fxxx
Vector 71 Occ=0.000000D+00 E= 1.416628D+00
MO Center= 8.1D-01, 7.0D-10, 7.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.505577 1 Lu px 129 -7.755775 2 F s
133 6.976361 2 F s 98 -6.117503 1 Lu fxyy
100 -6.117503 1 Lu fxzz 29 -4.593629 1 Lu px
95 -3.743709 1 Lu fxxx 130 2.395889 2 F px
134 -2.346587 2 F px 59 -2.265652 1 Lu dxx
Vector 72 Occ=0.000000D+00 E= 1.597946D+00
MO Center= -7.6D-02, 2.6D-10, 2.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.234103 1 Lu s 8 11.675919 1 Lu s
7 7.974308 1 Lu s 6 -7.782504 1 Lu s
50 -6.437888 1 Lu dyy 52 -6.437888 1 Lu dzz
53 -6.409106 1 Lu dxx 47 -6.361523 1 Lu dxx
56 -5.274098 1 Lu dyy 58 -5.274098 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854853D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.742833 1 Lu gxxyz 147 1.649261 2 F dyz
99 -0.488996 1 Lu fxyz 116 -0.250169 1 Lu gyyyz
118 -0.250169 1 Lu gyzzz 69 0.153728 1 Lu fxyz
57 -0.148094 1 Lu dyz 89 -0.133634 1 Lu fxyz
79 0.065916 1 Lu fxyz 51 0.042606 1 Lu dyz
Vector 74 Occ=0.000000D+00 E= 1.854856D+00
MO Center= 1.5D+00, -3.2D-11, -3.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.871297 1 Lu gxxyy 110 -0.871297 1 Lu gxxzz
146 0.824643 2 F dyy 148 -0.824643 2 F dzz
98 -0.244459 1 Lu fxyy 100 0.244459 1 Lu fxzz
115 -0.125029 1 Lu gyyyy 119 0.125029 1 Lu gzzzz
68 0.076865 1 Lu fxyy 70 -0.076865 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.924162D+00
MO Center= 8.5D-01, 3.5D-10, 3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.548708 1 Lu gxxxz 106 1.521930 1 Lu gxxxy
145 -0.978852 2 F dxz 144 -0.961927 2 F dxy
97 -0.630042 1 Lu fxxz 96 -0.619148 1 Lu fxxy
55 -0.562096 1 Lu dxz 54 -0.552377 1 Lu dxy
112 -0.519374 1 Lu gxyyz 114 -0.519718 1 Lu gxzzz
Vector 76 Occ=0.000000D+00 E= 1.924162D+00
MO Center= 8.5D-01, -4.3D-12, -8.6D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.548708 1 Lu gxxxy 107 -1.521930 1 Lu gxxxz
144 -0.978852 2 F dxy 145 0.961927 2 F dxz
96 -0.630042 1 Lu fxxy 97 0.619148 1 Lu fxxz
54 -0.562096 1 Lu dxy 55 0.552377 1 Lu dxz
111 -0.519718 1 Lu gxyyy 113 -0.519374 1 Lu gxyzz
Vector 77 Occ=0.000000D+00 E= 2.263681D+00
MO Center= 4.1D-01, 1.1D-10, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.812444 1 Lu px 95 -2.908898 1 Lu fxxx
8 -2.655927 1 Lu s 26 2.613391 1 Lu px
9 -2.297679 1 Lu s 88 -2.222133 1 Lu fxyy
90 -2.222133 1 Lu fxzz 108 -2.116861 1 Lu gxxyy
110 -2.116861 1 Lu gxxzz 98 -1.936734 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.320486D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409786 1 Lu gyyzz 115 -0.753146 1 Lu gyyyy
119 -0.753146 1 Lu gzzzz 8 0.219555 1 Lu s
7 -0.216670 1 Lu s 6 0.049565 1 Lu s
47 -0.030479 1 Lu dxx 50 -0.029873 1 Lu dyy
52 -0.029873 1 Lu dzz 108 -0.028295 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.320558D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.325952D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.822695 1 Lu gxyyz 113 -4.013197 1 Lu gxyzz
114 -1.608351 1 Lu gxzzz 111 1.338386 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.325952D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.822695 1 Lu gxyzz 112 4.013197 1 Lu gxyyz
111 -1.608351 1 Lu gxyyy 114 -1.338386 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.379764D+00
MO Center= 5.9D-02, 1.2D-10, 1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.553963 1 Lu gxxyz 116 -1.022874 1 Lu gyyyz
118 -1.022874 1 Lu gyzzz 147 -0.522702 2 F dyz
99 0.121505 1 Lu fxyz 89 0.102821 1 Lu fxyz
51 -0.076910 1 Lu dyz 69 -0.063624 1 Lu fxyz
79 -0.033221 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.379847D+00
MO Center= 5.9D-02, 8.6D-11, 8.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.277480 1 Lu gxxyy 110 -3.277480 1 Lu gxxzz
115 -0.510980 1 Lu gyyyy 119 0.510980 1 Lu gzzzz
146 -0.261318 2 F dyy 148 0.261318 2 F dzz
98 0.060896 1 Lu fxyy 100 -0.060896 1 Lu fxzz
88 0.051081 1 Lu fxyy 90 -0.051081 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.713117D+00
MO Center= 3.4D-01, 2.3D-09, 2.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.832637 1 Lu gxyyz 114 2.831915 1 Lu gxzzz
111 2.807231 1 Lu gxyyy 113 2.807946 1 Lu gxyzz
55 -1.294434 1 Lu dxz 54 -1.283151 1 Lu dxy
49 -1.164010 1 Lu dxz 48 -1.153864 1 Lu dxy
145 -0.718985 2 F dxz 144 -0.712718 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.713117D+00
MO Center= 3.4D-01, 3.1D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.831915 1 Lu gxyyy 113 2.832637 1 Lu gxyzz
112 -2.807946 1 Lu gxyyz 114 -2.807231 1 Lu gxzzz
54 -1.294434 1 Lu dxy 55 1.283151 1 Lu dxz
48 -1.164010 1 Lu dxy 49 1.153864 1 Lu dxz
144 -0.718985 2 F dxy 145 0.712718 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.720595D+00
MO Center= 1.1D-02, -1.0D-09, -1.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.009599 1 Lu gxxyy 110 3.009599 1 Lu gxxzz
23 2.673473 1 Lu px 53 -2.500931 1 Lu dxx
117 -2.424408 1 Lu gyyzz 129 1.736007 2 F s
47 -1.621839 1 Lu dxx 105 1.356841 1 Lu gxxxx
115 -1.212187 1 Lu gyyyy 119 -1.212187 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.732101D+00
MO Center= -1.1D-01, -2.2D-11, -2.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.183396 1 Lu gyyyy 119 -2.183396 1 Lu gzzzz
108 2.119297 1 Lu gxxyy 110 -2.119297 1 Lu gxxzz
50 -1.920134 1 Lu dyy 52 1.920134 1 Lu dzz
56 -1.307473 1 Lu dyy 58 1.307473 1 Lu dzz
38 0.356931 1 Lu dyy 40 -0.356931 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.732209D+00
MO Center= -1.1D-01, -4.7D-10, -4.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.366654 1 Lu gyyyz 118 4.366654 1 Lu gyzzz
109 4.239752 1 Lu gxxyz 51 -3.840248 1 Lu dyz
57 -2.615027 1 Lu dyz 39 0.713850 1 Lu dyz
63 0.578584 1 Lu dyz 45 0.191825 1 Lu dyz
89 -0.054903 1 Lu fxyz 147 0.049961 2 F dyz
Vector 89 Occ=0.000000D+00 E= 2.782420D+00
MO Center= 1.1D-01, -4.7D-10, -4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.473987 1 Lu gxxxy 107 3.436049 1 Lu gxxxz
48 -2.446929 1 Lu dxy 49 -2.420208 1 Lu dxz
111 2.192024 1 Lu gxyyy 113 2.192408 1 Lu gxyzz
112 2.168466 1 Lu gxyyz 114 2.168086 1 Lu gxzzz
54 -1.515276 1 Lu dxy 55 -1.498728 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.782420D+00
MO Center= 1.1D-01, -1.2D-11, -2.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.473987 1 Lu gxxxz 106 3.436049 1 Lu gxxxy
49 2.446929 1 Lu dxz 48 -2.420208 1 Lu dxy
112 -2.192408 1 Lu gxyyz 114 -2.192024 1 Lu gxzzz
111 2.168086 1 Lu gxyyy 113 2.168466 1 Lu gxyzz
55 1.515276 1 Lu dxz 54 -1.498728 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.244890D+00
MO Center= -1.2D-01, 1.2D-09, 1.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.938735 1 Lu pz 24 13.607724 1 Lu py
28 8.865424 1 Lu pz 27 8.654891 1 Lu py
87 -7.389575 1 Lu fxxz 86 -7.214090 1 Lu fxxy
92 -7.214459 1 Lu fyyz 94 -7.214694 1 Lu fzzz
102 -7.203051 1 Lu fyyz 104 -7.202903 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.244890D+00
MO Center= -1.2D-01, -1.3D-12, -1.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.938735 1 Lu py 25 -13.607724 1 Lu pz
27 8.865424 1 Lu py 28 -8.654891 1 Lu pz
86 -7.389575 1 Lu fxxy 87 7.214090 1 Lu fxxz
91 -7.214694 1 Lu fyyy 93 -7.214459 1 Lu fyzz
101 -7.202903 1 Lu fyyy 103 -7.203051 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.320276D+00
MO Center= -1.8D-01, -8.0D-10, -8.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.221041 1 Lu px 26 13.075162 1 Lu px
98 -10.339172 1 Lu fxyy 100 -10.339172 1 Lu fxzz
95 -10.218112 1 Lu fxxx 85 -10.005595 1 Lu fxxx
88 -9.990690 1 Lu fxyy 90 -9.990690 1 Lu fxzz
75 -3.282320 1 Lu fxxx 78 -3.285452 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.422864D+00
MO Center= 8.7D-01, 1.7D-09, 1.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.549730 2 F s 9 3.590562 1 Lu s
133 -3.159024 2 F s 8 2.171230 1 Lu s
105 -1.893552 1 Lu gxxxx 50 -1.801004 1 Lu dyy
52 -1.801004 1 Lu dzz 130 -1.794747 2 F px
23 1.776525 1 Lu px 95 -1.755211 1 Lu fxxx
Vector 95 Occ=0.000000D+00 E= 3.482201D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.664135 1 Lu fyzz 92 1.817986 1 Lu fyyz
103 -1.346361 1 Lu fyzz 102 -0.918747 1 Lu fyyz
91 -0.886300 1 Lu fyyy 73 -0.814426 1 Lu fyzz
94 -0.604804 1 Lu fzzz 83 -0.567456 1 Lu fyzz
72 -0.555759 1 Lu fyyz 101 0.449953 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.482201D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.664135 1 Lu fyyz 93 -1.817986 1 Lu fyzz
102 -1.346361 1 Lu fyyz 103 0.918747 1 Lu fyzz
94 -0.886300 1 Lu fzzz 72 -0.814426 1 Lu fyyz
91 0.604804 1 Lu fyyy 82 -0.567456 1 Lu fyyz
73 0.555759 1 Lu fyzz 104 0.449953 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.504296D+00
MO Center= -1.1D-01, -3.7D-10, -3.6D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.263637 1 Lu fxyz 99 -2.708243 1 Lu fxyz
69 -1.605155 1 Lu fxyz 79 -1.114218 1 Lu fxyz
147 0.141240 2 F dyz 116 0.073006 1 Lu gyyyz
118 0.073006 1 Lu gyzzz 57 -0.053326 1 Lu dyz
109 -0.043671 1 Lu gxxyz 51 -0.037674 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.504301D+00
MO Center= -1.1D-01, 6.5D-11, 6.5D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631791 1 Lu fxyy 90 -2.631791 1 Lu fxzz
98 -1.354018 1 Lu fxyy 100 1.354018 1 Lu fxzz
68 -0.802607 1 Lu fxyy 70 0.802607 1 Lu fxzz
78 -0.557084 1 Lu fxyy 80 0.557084 1 Lu fxzz
146 0.070603 2 F dyy 148 -0.070603 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.664327D+00
MO Center= -5.7D-02, -1.5D-09, -1.5D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.036721 1 Lu fxxy 87 2.040986 1 Lu fxxz
96 -1.813141 1 Lu fxxy 97 -1.816938 1 Lu fxxz
91 -0.924338 1 Lu fyyy 92 -0.926155 1 Lu fyyz
93 -0.924220 1 Lu fyzz 94 -0.926274 1 Lu fzzz
24 0.738227 1 Lu py 25 0.739774 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.664327D+00
MO Center= -5.7D-02, -6.0D-12, -3.2D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.040986 1 Lu fxxy 87 -2.036721 1 Lu fxxz
96 -1.816938 1 Lu fxxy 97 1.813141 1 Lu fxxz
91 -0.926274 1 Lu fyyy 92 0.924220 1 Lu fyyz
93 -0.926155 1 Lu fyzz 94 0.924338 1 Lu fzzz
24 0.739774 1 Lu py 25 -0.738227 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.975111D+00
MO Center= 5.3D-01, 1.2D-10, 1.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.160046 1 Lu s 7 7.754168 1 Lu s
129 6.651556 2 F s 6 -6.551833 1 Lu s
47 -5.327399 1 Lu dxx 50 -5.306027 1 Lu dyy
52 -5.306027 1 Lu dzz 9 4.797110 1 Lu s
133 -3.499245 2 F s 26 -3.478807 1 Lu px
Vector 102 Occ=0.000000D+00 E= 3.980868D+00
MO Center= 6.2D-01, -3.4D-10, -3.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 23.397679 1 Lu s 7 16.282107 1 Lu s
6 -13.736704 1 Lu s 50 -11.305961 1 Lu dyy
52 -11.305961 1 Lu dzz 47 -11.059744 1 Lu dxx
9 5.692868 1 Lu s 41 -5.530724 1 Lu dxx
44 -5.531687 1 Lu dyy 46 -5.531687 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.098418D+00
MO Center= 6.7D-01, -7.1D-10, -7.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 18.009832 1 Lu s 7 12.818677 1 Lu s
6 -10.669304 1 Lu s 47 -9.131445 1 Lu dxx
50 -8.380330 1 Lu dyy 52 -8.380330 1 Lu dzz
9 5.507882 1 Lu s 41 -4.344578 1 Lu dxx
44 -4.293142 1 Lu dyy 46 -4.293142 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280863D+00
MO Center= 1.7D+00, 2.7D-11, 4.0D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.102545 2 F pz 127 1.050865 2 F py
124 0.910851 2 F pz 123 -0.868156 2 F py
132 0.698286 2 F pz 131 -0.665555 2 F py
25 0.586591 1 Lu pz 24 -0.559096 1 Lu py
22 0.438286 1 Lu pz 49 0.426820 1 Lu dxz
Vector 105 Occ=0.000000D+00 E= 6.280863D+00
MO Center= 1.7D+00, 3.5D-10, 3.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.102545 2 F py 128 1.050865 2 F pz
123 -0.910851 2 F py 124 -0.868156 2 F pz
131 -0.698286 2 F py 132 -0.665555 2 F pz
24 -0.586591 1 Lu py 25 -0.559096 1 Lu pz
21 -0.438286 1 Lu py 48 -0.426820 1 Lu dxy
Vector 106 Occ=0.000000D+00 E= 6.427329D+00
MO Center= 1.2D+00, 2.1D-09, 2.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.226882 1 Lu px 88 -6.775694 1 Lu fxyy
90 -6.775694 1 Lu fxzz 85 -6.395873 1 Lu fxxx
20 5.110243 1 Lu px 26 4.344807 1 Lu px
95 -3.942767 1 Lu fxxx 98 -3.448909 1 Lu fxyy
100 -3.448909 1 Lu fxzz 75 -2.565467 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.767186D+00
MO Center= -1.1D-01, 1.4D-09, 1.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.282583 1 Lu pz 24 18.181661 1 Lu py
87 -12.651491 1 Lu fxxz 92 -12.664623 1 Lu fyyz
94 -12.664653 1 Lu fzzz 86 -11.929165 1 Lu fxxy
91 -11.941575 1 Lu fyyy 93 -11.941547 1 Lu fyzz
22 10.499610 1 Lu pz 21 9.900144 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.767186D+00
MO Center= -1.1D-01, 7.6D-10, 9.5D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.282583 1 Lu py 25 -18.181661 1 Lu pz
86 -12.651491 1 Lu fxxy 91 -12.664653 1 Lu fyyy
93 -12.664623 1 Lu fyzz 87 11.929165 1 Lu fxxz
92 11.941547 1 Lu fyyz 94 11.941575 1 Lu fzzz
21 10.499610 1 Lu py 22 -9.900144 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.881600D+00
MO Center= -7.2D-02, 3.7D-09, 3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.050007 1 Lu px 85 -16.522198 1 Lu fxxx
88 -16.383807 1 Lu fxyy 90 -16.383807 1 Lu fxzz
20 13.491044 1 Lu px 26 8.898654 1 Lu px
98 -8.340755 1 Lu fxyy 100 -8.340755 1 Lu fxzz
95 -8.054480 1 Lu fxxx 75 -6.388868 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.981000D+00
MO Center= -1.1D-01, -2.5D-09, -2.4D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.592841 1 Lu dyz 45 -4.774297 1 Lu dyz
109 -4.758614 1 Lu gxxyz 116 -4.765966 1 Lu gyyyz
118 -4.765966 1 Lu gyzzz 57 1.698630 1 Lu dyz
39 1.542508 1 Lu dyz 63 -0.327959 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.981158D+00
MO Center= -1.1D-01, -2.0D-10, -4.1D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.796418 1 Lu dyy 52 -3.796418 1 Lu dzz
44 -2.387144 1 Lu dyy 46 2.387144 1 Lu dzz
108 -2.379191 1 Lu gxxyy 110 2.379191 1 Lu gxxzz
115 -2.382982 1 Lu gyyyy 119 2.382982 1 Lu gzzzz
56 0.849295 1 Lu dyy 58 -0.849295 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.006536D+00
MO Center= -1.1D-01, -5.0D-09, -4.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.424277 1 Lu dxy 49 5.320950 1 Lu dxz
111 -3.435414 1 Lu gxyyy 113 -3.435533 1 Lu gxyzz
42 -3.402505 1 Lu dxy 106 -3.416109 1 Lu gxxxy
112 -3.370090 1 Lu gxyyz 114 -3.369973 1 Lu gxzzz
43 -3.337691 1 Lu dxz 107 -3.351036 1 Lu gxxxz
Vector 113 Occ=0.000000D+00 E= 7.006536D+00
MO Center= -1.1D-01, 1.6D-10, 1.2D-12, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.424277 1 Lu dxz 48 5.320950 1 Lu dxy
112 3.435533 1 Lu gxyyz 114 3.435414 1 Lu gxzzz
43 3.402505 1 Lu dxz 107 3.416109 1 Lu gxxxz
111 -3.369973 1 Lu gxyyy 113 -3.370090 1 Lu gxyzz
42 -3.337691 1 Lu dxy 106 -3.351036 1 Lu gxxxy
Vector 114 Occ=0.000000D+00 E= 7.347630D+00
MO Center= 2.2D-01, 2.1D-09, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.844040 1 Lu dxx 105 -3.255652 1 Lu gxxxx
41 -2.512532 1 Lu dxx 117 2.502588 1 Lu gyyzz
50 -1.786971 1 Lu dyy 52 -1.786971 1 Lu dzz
44 1.405266 1 Lu dyy 46 1.405266 1 Lu dzz
108 -1.261186 1 Lu gxxyy 110 -1.261186 1 Lu gxxzz
Vector 115 Occ=0.000000D+00 E= 8.639344D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.983833 1 Lu s 7 37.383028 1 Lu s
6 -31.126808 1 Lu s 47 -20.602091 1 Lu dxx
50 -20.252260 1 Lu dyy 52 -20.252260 1 Lu dzz
44 -14.583658 1 Lu dyy 46 -14.583658 1 Lu dzz
41 -14.417026 1 Lu dxx 9 6.779187 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.887176D+00
MO Center= 1.7D+00, 1.5D-13, 9.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974653 2 F dyy 142 -0.974653 2 F dzz
146 -0.453105 2 F dyy 148 0.453105 2 F dzz
78 -0.077718 1 Lu fxyy 80 0.077718 1 Lu fxzz
98 0.076329 1 Lu fxyy 100 -0.076329 1 Lu fxzz
108 0.075760 1 Lu gxxyy 110 -0.075760 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.887177D+00
MO Center= 1.7D+00, 1.4D-13, 9.6D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949306 2 F dyz 147 -0.906210 2 F dyz
79 -0.155458 1 Lu fxyz 99 0.152661 1 Lu fxyz
109 0.151539 1 Lu gxxyz 69 0.115189 1 Lu fxyz
116 -0.094093 1 Lu gyyyz 118 -0.094093 1 Lu gyzzz
57 0.067643 1 Lu dyz 51 0.048991 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.089985D+00
MO Center= 1.7D+00, 1.0D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.412970 2 F dxz 138 1.374810 2 F dxy
145 -0.776772 2 F dxz 144 -0.755793 2 F dxy
107 -0.293734 1 Lu gxxxz 106 -0.285801 1 Lu gxxxy
97 -0.213392 1 Lu fxxz 96 -0.207629 1 Lu fxxy
28 -0.201618 1 Lu pz 27 -0.196173 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.089985D+00
MO Center= 1.7D+00, 6.9D-13, 6.6D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.412970 2 F dxy 139 -1.374810 2 F dxz
144 -0.776772 2 F dxy 145 0.755793 2 F dxz
106 -0.293734 1 Lu gxxxy 107 0.285801 1 Lu gxxxz
96 -0.213392 1 Lu fxxy 97 0.207629 1 Lu fxxz
27 -0.201618 1 Lu py 28 0.196173 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.663233D+00
MO Center= 1.7D+00, -2.4D-12, -2.0D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.313375 1 Lu s 7 2.316637 1 Lu s
129 2.108902 2 F s 6 -1.993930 1 Lu s
26 -1.514922 1 Lu px 50 -1.509539 1 Lu dyy
52 -1.509539 1 Lu dzz 20 -1.463895 1 Lu px
130 -1.253812 2 F px 85 1.242927 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.067771D+01
MO Center= -1.1D-01, -9.9D-11, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.268639 1 Lu fyyz 92 -2.273543 1 Lu fyyz
83 -2.028453 1 Lu fyzz 72 -1.754387 1 Lu fyyz
93 1.410916 1 Lu fyzz 73 1.088738 1 Lu fyzz
84 -1.090339 1 Lu fzzz 94 0.757231 1 Lu fzzz
102 0.718065 1 Lu fyyz 81 0.676643 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067771D+01
MO Center= -1.1D-01, -6.6D-11, -5.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.268639 1 Lu fyzz 93 -2.273543 1 Lu fyzz
82 2.028453 1 Lu fyyz 73 -1.754387 1 Lu fyzz
92 -1.410916 1 Lu fyyz 72 -1.088738 1 Lu fyyz
81 -1.090339 1 Lu fyyy 91 0.757231 1 Lu fyyy
103 0.718065 1 Lu fyzz 84 -0.676643 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.069123D+01
MO Center= -1.1D-01, -4.4D-10, -4.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284880 1 Lu fxyz 89 -4.383174 1 Lu fxyz
69 -3.368423 1 Lu fxyz 99 1.400792 1 Lu fxyz
147 -0.071117 2 F dyz 141 0.070059 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.069133D+01
MO Center= -1.1D-01, -2.5D-10, -2.5D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142444 1 Lu fxyy 80 -3.142444 1 Lu fxzz
88 -2.191607 1 Lu fxyy 90 2.191607 1 Lu fxzz
68 -1.684205 1 Lu fxyy 70 1.684205 1 Lu fxzz
98 0.700391 1 Lu fxyy 100 -0.700391 1 Lu fxzz
146 -0.035556 2 F dyy 148 0.035556 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.077301D+01
MO Center= -1.1D-01, -2.2D-10, -2.3D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.825883 1 Lu fxxz 76 2.796067 1 Lu fxxy
87 -2.058269 1 Lu fxxz 86 -2.036553 1 Lu fxxy
67 -1.511189 1 Lu fxxz 66 -1.495245 1 Lu fxxy
97 0.755907 1 Lu fxxz 96 0.747932 1 Lu fxxy
82 -0.732068 1 Lu fyyz 84 -0.731644 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.077301D+01
MO Center= -1.1D-01, -4.3D-11, -4.9D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.825883 1 Lu fxxy 77 -2.796067 1 Lu fxxz
86 -2.058269 1 Lu fxxy 87 2.036553 1 Lu fxxz
66 -1.511189 1 Lu fxxy 67 1.495245 1 Lu fxxz
96 0.755907 1 Lu fxxy 97 -0.747932 1 Lu fxxz
81 -0.731644 1 Lu fyyy 83 -0.732068 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.095843D+01
MO Center= -1.2D-01, -3.5D-10, -3.5D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.486066 1 Lu fxyy 80 2.486066 1 Lu fxzz
88 -2.039348 1 Lu fxyy 90 -2.039348 1 Lu fxzz
75 -1.702497 1 Lu fxxx 68 -1.299818 1 Lu fxyy
70 -1.299818 1 Lu fxzz 98 1.246257 1 Lu fxyy
100 1.246257 1 Lu fxzz 85 1.237648 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.331442D+01
MO Center= -1.1D-01, -6.4D-10, -6.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.670545 1 Lu pz 21 22.250439 1 Lu py
25 17.051251 1 Lu pz 24 16.028268 1 Lu py
87 -13.998873 1 Lu fxxz 92 -14.010881 1 Lu fyyz
94 -14.011039 1 Lu fzzz 86 -13.159016 1 Lu fxxy
91 -13.170452 1 Lu fyyy 93 -13.170303 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.331442D+01
MO Center= -1.1D-01, -3.8D-12, 2.3D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.670545 1 Lu py 22 -22.250439 1 Lu pz
24 17.051251 1 Lu py 25 -16.028268 1 Lu pz
86 -13.998873 1 Lu fxxy 91 -14.011039 1 Lu fyyy
93 -14.010881 1 Lu fyzz 87 13.159016 1 Lu fxxz
92 13.170303 1 Lu fyyz 94 13.170452 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.335029D+01
MO Center= -1.2D-01, 2.1D-10, 2.1D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.630253 1 Lu px 23 23.741078 1 Lu px
85 -19.482796 1 Lu fxxx 88 -19.439233 1 Lu fxyy
90 -19.439233 1 Lu fxzz 75 -14.007115 1 Lu fxxx
78 -14.030636 1 Lu fxyy 80 -14.030636 1 Lu fxzz
17 -10.971826 1 Lu px 26 6.482473 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009994D+01
MO Center= -1.1D-01, 5.0D-10, 5.1D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.345044 1 Lu s 7 32.077986 1 Lu s
41 -15.213589 1 Lu dxx 44 -15.234228 1 Lu dyy
46 -15.234228 1 Lu dzz 47 -15.103368 1 Lu dxx
50 -15.055537 1 Lu dyy 52 -15.055537 1 Lu dzz
6 -12.447051 1 Lu s 5 -11.175649 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282816D+01
MO Center= 1.7D+00, 2.4D-12, 2.4D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.442563 2 F s 129 5.933013 2 F s
133 -3.594369 2 F s 137 -3.375647 2 F dxx
140 -3.375773 2 F dyy 142 -3.375773 2 F dzz
143 -2.811751 2 F dxx 146 -2.807999 2 F dyy
148 -2.807999 2 F dzz 121 -2.131860 2 F s
Vector 133 Occ=0.000000D+00 E= 2.507415D+01
MO Center= -1.1D-01, -9.0D-12, -1.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.228435 1 Lu py 22 -23.407104 1 Lu pz
24 11.619111 1 Lu py 25 -11.225230 1 Lu pz
76 -11.279113 1 Lu fxxy 81 -11.276694 1 Lu fyyy
83 -11.276717 1 Lu fyzz 77 10.896757 1 Lu fxxz
82 10.894443 1 Lu fyyz 84 10.894420 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.507415D+01
MO Center= -1.1D-01, -2.4D-10, -2.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.228435 1 Lu pz 21 23.407104 1 Lu py
25 11.619111 1 Lu pz 24 11.225230 1 Lu py
77 -11.279113 1 Lu fxxz 82 -11.276717 1 Lu fyyz
84 -11.276694 1 Lu fzzz 76 -10.896757 1 Lu fxxy
81 -10.894420 1 Lu fyyy 83 -10.894443 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.511771D+01
MO Center= -1.1D-01, 5.2D-11, 5.2D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.869842 1 Lu px 23 16.409902 1 Lu px
75 -15.761505 1 Lu fxxx 78 -15.775715 1 Lu fxyy
80 -15.775715 1 Lu fxzz 85 -15.048261 1 Lu fxxx
88 -15.020894 1 Lu fxyy 90 -15.020894 1 Lu fxzz
26 4.237257 1 Lu px 98 -4.177713 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.439036D+01
MO Center= -1.1D-01, -9.6D-10, -1.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.042069 1 Lu pz 21 22.188934 1 Lu py
77 -13.552646 1 Lu fxxz 82 -13.551803 1 Lu fyyz
84 -13.551798 1 Lu fzzz 76 -13.050857 1 Lu fxxy
81 -13.050041 1 Lu fyyy 83 -13.050045 1 Lu fyzz
19 12.796633 1 Lu pz 18 12.322836 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.439036D+01
MO Center= -1.1D-01, -2.6D-13, 7.9D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.042069 1 Lu py 22 -22.188934 1 Lu pz
76 -13.552646 1 Lu fxxy 81 -13.551797 1 Lu fyyy
83 -13.551803 1 Lu fyzz 77 13.050857 1 Lu fxxz
82 13.050045 1 Lu fyyz 84 13.050041 1 Lu fzzz
18 12.796633 1 Lu py 19 -12.322836 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.445136D+01
MO Center= -1.1D-01, -8.0D-11, -8.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.183174 1 Lu px 75 -18.910519 1 Lu fxxx
78 -18.916589 1 Lu fxyy 80 -18.916589 1 Lu fxzz
17 17.715642 1 Lu px 65 -17.100639 1 Lu fxxx
68 -17.099237 1 Lu fxyy 70 -17.099237 1 Lu fxzz
23 13.893390 1 Lu px 85 -13.123092 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.094591D+01
MO Center= -1.1D-01, 1.5D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296574 1 Lu s 35 -8.058535 1 Lu dxx
38 -8.058407 1 Lu dyy 40 -8.058407 1 Lu dzz
8 3.420915 1 Lu s 5 2.681158 1 Lu s
2 -2.311420 1 Lu s 7 2.269927 1 Lu s
3 2.079325 1 Lu s 41 -1.833437 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488711D+01
MO Center= 1.7D+00, 6.1D-14, 5.2D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170261 2 F s 129 5.017612 2 F s
121 -4.202721 2 F s 133 -3.273937 2 F s
120 2.760920 2 F s 143 -2.152933 2 F dxx
146 -2.145051 2 F dyy 148 -2.145051 2 F dzz
137 -2.088148 2 F dxx 140 -2.089128 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032719D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.979578 1 Lu s 3 -11.333626 1 Lu s
7 10.727285 1 Lu s 5 -9.129680 1 Lu s
4 8.413580 1 Lu s 6 -7.586158 1 Lu s
2 6.420263 1 Lu s 41 -4.959419 1 Lu dxx
44 -4.966010 1 Lu dyy 46 -4.966010 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 2.2D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.512184 1 Lu pz 21 9.235510 1 Lu py
16 5.197921 1 Lu pz 15 5.046732 1 Lu py
25 4.104132 1 Lu pz 77 -4.078979 1 Lu fxxz
82 -4.078677 1 Lu fyyz 84 -4.078676 1 Lu fzzz
24 3.984758 1 Lu py 76 -3.960337 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 4.4D-13, 4.0D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.512184 1 Lu py 22 -9.235510 1 Lu pz
15 5.197921 1 Lu py 16 -5.046732 1 Lu pz
24 4.104132 1 Lu py 76 -4.078979 1 Lu fxxy
81 -4.078676 1 Lu fyyy 83 -4.078677 1 Lu fyzz
25 -3.984758 1 Lu pz 77 3.960337 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264598D+02
MO Center= -1.1D-01, -7.5D-11, -7.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.361705 1 Lu px 14 7.241399 1 Lu px
23 5.822918 1 Lu px 75 -5.738827 1 Lu fxxx
78 -5.741646 1 Lu fxyy 80 -5.741646 1 Lu fxzz
85 -5.436791 1 Lu fxxx 88 -5.429626 1 Lu fxyy
90 -5.429626 1 Lu fxzz 11 4.675417 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540638D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.311859 1 Lu s 3 18.950310 1 Lu s
35 -18.178997 1 Lu dxx 38 -18.178847 1 Lu dyy
40 -18.178847 1 Lu dzz 2 -14.812732 1 Lu s
4 -8.170451 1 Lu s 5 7.901357 1 Lu s
8 6.246043 1 Lu s 7 3.549470 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387343D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.186661 1 Lu s 35 -86.262128 1 Lu dxx
38 -86.258709 1 Lu dyy 40 -86.258709 1 Lu dzz
8 60.610428 1 Lu s 7 41.487492 1 Lu s
2 -34.741158 1 Lu s 3 32.216388 1 Lu s
41 -27.928779 1 Lu dxx 44 -27.946929 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726252D+02
MO Center= -1.2D-01, -2.9D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.332284 1 Lu s 35 -66.642432 1 Lu dxx
38 -66.639304 1 Lu dyy 40 -66.639304 1 Lu dzz
8 52.294895 1 Lu s 7 36.647049 1 Lu s
41 -23.700649 1 Lu dxx 44 -23.717275 1 Lu dyy
46 -23.717275 1 Lu dzz 47 -16.135031 1 Lu dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 0.000050 -0.000000 -0.000000
2 F 3.308449 0.000000 -0.000000 -0.000050 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.71 |
----------------------------------------
| WALL | 0.02 | 3.13 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1336.18854657 -2.1D-07 0.00005 0.00005 0.00024 0.00041 407.9
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 1.86475 -0.00005
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1336.18854657 -2.1D-07 0.00005 0.00005 0.00024 0.00041 407.9
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 1.86475 -0.00005
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Lu 71.0000 -0.11399457 0.00000000 -0.00000000
2 F 9.0000 1.75075582 0.00000000 -0.00000000
Atomic Mass
-----------
Lu 174.940900
F 18.998400
Effective nuclear repulsion energy (a.u.) 181.3348664833
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
14.4813256347 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 1.86475 -0.24720
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 F | 1 Lu | 3.52387 | 1.86475
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 375.0s wall: 406.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1885465726 1.57D-04 5.53D-05 378.5
Total DFT energy = -1336.188546572603
One electron energy = -2595.628595736604
Coulomb energy = 1225.887604411801
Exchange-Corr. energy = -76.270080019390
Nuclear repulsion energy = 109.822524771590
Numeric. integr. density = 51.000001684447
Total iterative time = 1.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541705D+01
MO Center= 1.8D+00, -3.4D-14, -1.0D-13, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550075 2 F s 121 0.467595 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953962D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020302 1 Lu s 5 -1.001792 1 Lu s
3 -0.598905 1 Lu s 6 -0.447546 1 Lu s
2 0.207787 1 Lu s 8 0.053415 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.295046D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324216 1 Lu pz
18 -0.269906 1 Lu py 19 0.262731 1 Lu pz
12 0.205372 1 Lu py 13 -0.199912 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.295046D+01
MO Center= -1.1D-01, 1.3D-09, 1.4D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324216 1 Lu py
19 -0.269906 1 Lu pz 18 -0.262731 1 Lu py
13 0.205372 1 Lu pz 12 0.199912 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294651D+01
MO Center= -1.1D-01, -2.8D-10, -2.8D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465242 1 Lu px 17 -0.376527 1 Lu px
11 0.286792 1 Lu px 20 0.032787 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.268267D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722924 1 Lu dyy 40 -0.722923 1 Lu dzz
44 0.199954 1 Lu dyy 46 -0.199954 1 Lu dzz
50 0.045391 1 Lu dyy 52 -0.045391 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.268267D+00
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445847 1 Lu dyz 45 0.399909 1 Lu dyz
51 0.090780 1 Lu dyz 109 -0.026762 1 Lu gxxyz
116 -0.025917 1 Lu gyyyz 118 -0.025917 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.265635D+00
MO Center= -1.1D-01, -3.2D-10, -3.2D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835426 1 Lu dxx 38 -0.417654 1 Lu dyy
40 -0.417655 1 Lu dzz 41 0.231501 1 Lu dxx
44 -0.113654 1 Lu dyy 46 -0.113654 1 Lu dzz
47 0.054311 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.265401D+00
MO Center= -1.1D-01, -2.1D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025660 1 Lu dxz 36 1.019609 1 Lu dxy
43 -0.283362 1 Lu dxz 42 0.281690 1 Lu dxy
49 -0.064191 1 Lu dxz 48 0.063812 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.265401D+00
MO Center= -1.1D-01, -1.7D-11, -1.3D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025660 1 Lu dxy 37 1.019609 1 Lu dxz
42 0.283362 1 Lu dxy 43 0.281690 1 Lu dxz
48 0.064191 1 Lu dxy 49 0.063812 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.850553D+00
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.778630 1 Lu s 8 -0.743579 1 Lu s
7 -0.593604 1 Lu s 4 -0.532109 1 Lu s
6 0.312367 1 Lu s 3 0.277665 1 Lu s
2 -0.086832 1 Lu s 108 0.047301 1 Lu gxxyy
110 0.047301 1 Lu gxxzz 117 0.047431 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.666011D+00
MO Center= 2.2D-01, -1.9D-11, -2.7D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446362 1 Lu px 20 0.403587 1 Lu px
14 0.314466 1 Lu px 125 0.225269 2 F s
11 0.154969 1 Lu px 129 0.155651 2 F s
17 -0.099085 1 Lu px 121 -0.076219 2 F s
95 0.069204 1 Lu fxxx 26 0.063414 1 Lu px
Vector 13 Occ=1.000000D+00 E=-1.632517D+00
MO Center= -1.2D-01, -1.6D-09, -1.6D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371265 1 Lu pz 24 0.363869 1 Lu py
22 0.315089 1 Lu pz 21 0.308813 1 Lu py
16 0.254441 1 Lu pz 15 0.249373 1 Lu py
13 0.125254 1 Lu pz 12 0.122759 1 Lu py
28 0.079579 1 Lu pz 19 -0.078884 1 Lu pz
Vector 14 Occ=1.000000D+00 E=-1.632517D+00
MO Center= -1.2D-01, -7.5D-11, -4.6D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.371265 1 Lu py 25 -0.363869 1 Lu pz
21 0.315089 1 Lu py 22 -0.308813 1 Lu pz
15 0.254441 1 Lu py 16 -0.249373 1 Lu pz
12 0.125254 1 Lu py 13 -0.122759 1 Lu pz
27 0.079579 1 Lu py 18 -0.078884 1 Lu py
Vector 15 Occ=1.000000D+00 E=-1.443532D+00
MO Center= 1.4D+00, 8.3D-11, 8.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533584 2 F s 129 0.427492 2 F s
23 -0.226840 1 Lu px 20 -0.204490 1 Lu px
121 -0.179432 2 F s 14 -0.169004 1 Lu px
120 -0.116958 2 F s 11 -0.082820 1 Lu px
88 -0.059506 1 Lu fxyy 90 -0.059506 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521848D-01
MO Center= -1.1D-01, 4.8D-10, 4.9D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218805 1 Lu fyzz 72 1.055709 1 Lu fyyz
83 0.560266 1 Lu fyzz 82 0.485294 1 Lu fyyz
71 -0.406424 1 Lu fyyy 93 0.402101 1 Lu fyzz
74 -0.352038 1 Lu fzzz 92 0.348294 1 Lu fyyz
81 -0.186789 1 Lu fyyy 84 -0.161794 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.521848D-01
MO Center= -1.1D-01, 6.5D-10, 6.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218805 1 Lu fyyz 73 -1.055709 1 Lu fyzz
82 0.560266 1 Lu fyyz 83 -0.485294 1 Lu fyzz
74 -0.406424 1 Lu fzzz 92 0.402101 1 Lu fyyz
71 0.352038 1 Lu fyyy 93 -0.348294 1 Lu fyzz
84 -0.186789 1 Lu fzzz 81 0.161794 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.490442D-01
MO Center= -1.1D-01, -9.9D-11, -1.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634577 1 Lu fxyz 79 1.211631 1 Lu fxyz
89 0.865135 1 Lu fxyz 99 0.325586 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490392D-01
MO Center= -1.1D-01, -3.4D-10, -3.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317290 1 Lu fxyy 70 -1.317290 1 Lu fxzz
78 0.605820 1 Lu fxyy 80 -0.605820 1 Lu fxzz
88 0.432564 1 Lu fxyy 90 -0.432564 1 Lu fxzz
98 0.162782 1 Lu fxyy 100 -0.162782 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481866D-01
MO Center= -1.1D-01, -2.8D-11, -2.2D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.202510 1 Lu fxxy 67 -1.145896 1 Lu fxxz
76 0.551956 1 Lu fxxy 77 -0.525969 1 Lu fxxz
86 0.394861 1 Lu fxxy 87 -0.376271 1 Lu fxxz
71 -0.300726 1 Lu fyyy 73 -0.301322 1 Lu fyzz
72 0.287135 1 Lu fyyz 74 0.286567 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481866D-01
MO Center= -1.1D-01, 1.9D-08, 2.0D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202510 1 Lu fxxz 66 1.145896 1 Lu fxxy
77 0.551956 1 Lu fxxz 76 0.525969 1 Lu fxxy
87 0.394861 1 Lu fxxz 86 0.376271 1 Lu fxxy
72 -0.301321 1 Lu fyyz 74 -0.300726 1 Lu fzzz
71 -0.286568 1 Lu fyyy 73 -0.287135 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.480033D-01
MO Center= -8.5D-02, -1.9D-08, -2.0D-08, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011235 1 Lu fxyy 70 1.011235 1 Lu fxzz
65 -0.675230 1 Lu fxxx 78 0.461000 1 Lu fxyy
80 0.461000 1 Lu fxzz 88 0.326259 1 Lu fxyy
90 0.326259 1 Lu fxzz 75 -0.314369 1 Lu fxxx
85 -0.227576 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173166D-01
MO Center= 1.6D+00, 6.6D-10, 6.6D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433797 2 F px 130 0.358304 2 F px
122 0.296358 2 F px 53 -0.144839 1 Lu dxx
68 -0.130472 1 Lu fxyy 70 -0.130472 1 Lu fxzz
23 0.090238 1 Lu px 5 -0.086893 1 Lu s
65 0.086334 1 Lu fxxx 9 -0.084297 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036069D-01
MO Center= 1.6D+00, 5.0D-11, 4.6D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308286 2 F py 128 -0.305671 2 F pz
131 0.284200 2 F py 132 -0.281789 2 F pz
123 0.212575 2 F py 124 -0.210772 2 F pz
54 0.124881 1 Lu dxy 55 -0.123821 1 Lu dxz
66 -0.099480 1 Lu fxxy 67 0.098636 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.036069D-01
MO Center= 1.6D+00, -4.1D-10, -4.1D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308286 2 F pz 127 0.305671 2 F py
132 0.284200 2 F pz 131 0.281789 2 F py
124 0.212575 2 F pz 123 0.210772 2 F py
55 0.124881 1 Lu dxz 54 0.123821 1 Lu dxy
67 -0.099480 1 Lu fxxz 66 -0.098636 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.549599D-01
MO Center= -4.3D-01, 5.4D-09, 5.6D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884282 1 Lu s 8 -0.563900 1 Lu s
7 -0.394325 1 Lu s 5 0.233302 1 Lu s
6 0.196197 1 Lu s 29 -0.178229 1 Lu px
56 0.157744 1 Lu dyy 58 0.157744 1 Lu dzz
4 -0.150029 1 Lu s 10 0.136138 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.390015D-01
MO Center= -1.2D-01, -4.3D-09, -4.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477367 1 Lu dyy 58 -0.477367 1 Lu dzz
62 0.298226 1 Lu dyy 64 -0.298226 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199182 1 Lu dyy 40 0.199182 1 Lu dzz
44 0.070896 1 Lu dyy 46 -0.070896 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389970D-01
MO Center= -1.2D-01, -1.8D-08, -1.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596524 1 Lu dyz
51 0.513982 1 Lu dyz 39 -0.398377 1 Lu dyz
45 0.141820 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294736D-01
MO Center= -7.6D-01, -1.3D-09, -4.9D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.486555 1 Lu dxy 55 0.481753 1 Lu dxz
60 0.383448 1 Lu dxy 61 0.379664 1 Lu dxz
27 -0.297663 1 Lu py 28 -0.294725 1 Lu pz
30 -0.283382 1 Lu py 31 -0.280585 1 Lu pz
48 0.252801 1 Lu dxy 49 0.250306 1 Lu dxz
Vector 30 Occ=0.000000D+00 E=-2.294736D-01
MO Center= -7.6D-01, 3.5D-09, 2.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.486555 1 Lu dxz 54 0.481753 1 Lu dxy
61 -0.383448 1 Lu dxz 60 0.379664 1 Lu dxy
28 0.297663 1 Lu pz 27 -0.294725 1 Lu py
31 0.283382 1 Lu pz 30 -0.280585 1 Lu py
49 -0.252801 1 Lu dxz 48 0.250306 1 Lu dxy
Vector 31 Occ=0.000000D+00 E=-2.176742D-01
MO Center= -1.0D+00, 3.4D-09, 3.4D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440868 1 Lu px 53 -0.325849 1 Lu dxx
59 -0.312201 1 Lu dxx 29 0.303390 1 Lu px
32 0.238464 1 Lu px 56 0.229621 1 Lu dyy
58 0.229621 1 Lu dzz 10 -0.219550 1 Lu s
23 -0.211400 1 Lu px 62 0.210255 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675859D-01
MO Center= 3.6D-01, 7.0D-09, 7.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.499769 1 Lu dxy 55 0.496750 1 Lu dxz
60 0.345007 1 Lu dxy 61 0.342923 1 Lu dxz
27 0.322558 1 Lu py 28 0.320609 1 Lu pz
33 0.315185 1 Lu py 34 0.313280 1 Lu pz
30 0.268610 1 Lu py 48 0.269644 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.675859D-01
MO Center= 3.6D-01, 1.0D-09, 1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.499769 1 Lu dxz 54 0.496750 1 Lu dxy
61 -0.345007 1 Lu dxz 60 0.342923 1 Lu dxy
28 -0.322558 1 Lu pz 27 0.320609 1 Lu py
34 -0.315185 1 Lu pz 33 0.313280 1 Lu py
31 -0.268610 1 Lu pz 49 -0.269644 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.045479D-01
MO Center= 6.0D-02, -1.6D-09, -1.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.206848 1 Lu s 62 -1.324573 1 Lu dyy
64 -1.324573 1 Lu dzz 59 -1.312860 1 Lu dxx
56 -0.616354 1 Lu dyy 58 -0.616354 1 Lu dzz
53 -0.503694 1 Lu dxx 29 0.227180 1 Lu px
50 -0.187961 1 Lu dyy 52 -0.187961 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401219D-02
MO Center= -3.2D-01, -7.4D-10, -7.8D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383667 1 Lu px 26 0.932305 1 Lu px
59 0.780752 1 Lu dxx 10 -0.769504 1 Lu s
29 -0.668900 1 Lu px 53 0.521610 1 Lu dxx
95 -0.456875 1 Lu fxxx 98 -0.401964 1 Lu fxyy
100 -0.401964 1 Lu fxzz 133 -0.391979 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379786D-02
MO Center= -5.9D-02, 3.9D-09, 4.0D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.343272 1 Lu pz 30 1.322974 1 Lu py
34 -1.112264 1 Lu pz 33 -1.095456 1 Lu py
28 -1.038515 1 Lu pz 27 -1.022822 1 Lu py
102 0.479473 1 Lu fyyz 104 0.479478 1 Lu fzzz
101 0.472233 1 Lu fyyy 103 0.472227 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379786D-02
MO Center= -5.9D-02, -6.1D-10, -3.3D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.343272 1 Lu py 31 -1.322974 1 Lu pz
33 -1.112264 1 Lu py 34 1.095456 1 Lu pz
27 -1.038515 1 Lu py 28 1.022822 1 Lu pz
101 0.479478 1 Lu fyyy 103 0.479473 1 Lu fyzz
102 -0.472227 1 Lu fyyz 104 -0.472233 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174691D-03
MO Center= -1.5D-01, 1.3D-09, 1.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353158 1 Lu px 133 -4.276778 2 F s
9 3.841560 1 Lu s 59 2.149403 1 Lu dxx
134 1.560901 2 F px 26 -1.110024 1 Lu px
10 -1.010894 1 Lu s 32 -0.977130 1 Lu px
98 0.530535 1 Lu fxyy 100 0.530535 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.906518D-02
MO Center= -1.1D-01, 1.6D-08, 1.7D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867367 1 Lu dyz 57 -1.015274 1 Lu dyz
51 -0.472935 1 Lu dyz 39 0.325872 1 Lu dyz
45 -0.120071 1 Lu dyz 109 0.043671 1 Lu gxxyz
116 0.034057 1 Lu gyyyz 118 0.034057 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910275D-02
MO Center= -1.1D-01, 5.0D-09, 5.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933681 1 Lu dyy 64 -0.933681 1 Lu dzz
56 -0.507617 1 Lu dyy 58 0.507617 1 Lu dzz
50 -0.236486 1 Lu dyy 52 0.236486 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001181D-02
MO Center= -2.2D-01, -2.0D-08, -2.1D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.466611 1 Lu dxz 60 1.458702 1 Lu dxy
55 -0.707724 1 Lu dxz 54 -0.703908 1 Lu dxy
49 -0.303295 1 Lu dxz 48 -0.301659 1 Lu dxy
37 0.209139 1 Lu dxz 36 0.208011 1 Lu dxy
31 0.136626 1 Lu pz 30 0.135889 1 Lu py
Vector 42 Occ=0.000000D+00 E= 6.001181D-02
MO Center= -2.2D-01, -5.3D-09, -5.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.466611 1 Lu dxy 61 -1.458702 1 Lu dxz
54 -0.707724 1 Lu dxy 55 0.703908 1 Lu dxz
48 -0.303295 1 Lu dxy 49 0.301659 1 Lu dxz
36 0.209139 1 Lu dxy 37 -0.208011 1 Lu dxz
30 0.136626 1 Lu py 31 -0.135889 1 Lu pz
Vector 43 Occ=0.000000D+00 E= 6.754863D-02
MO Center= 5.2D-01, -3.3D-09, -3.4D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380971 1 Lu s 133 -2.091271 2 F s
10 1.855314 1 Lu s 62 -1.668344 1 Lu dyy
64 -1.668344 1 Lu dzz 53 -1.239132 1 Lu dxx
134 0.928269 2 F px 26 0.853578 1 Lu px
129 0.694035 2 F s 47 -0.574864 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294428D-01
MO Center= -9.4D-01, 2.9D-09, 2.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529889 1 Lu s 10 4.179100 1 Lu s
59 -3.815950 1 Lu dxx 62 -2.802530 1 Lu dyy
64 -2.802530 1 Lu dzz 56 -1.582362 1 Lu dyy
58 -1.582362 1 Lu dzz 133 1.419326 2 F s
53 -1.063050 1 Lu dxx 50 -0.781314 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542623D-01
MO Center= 2.2D+00, 1.1D-09, 1.0D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.834271 1 Lu s 134 -1.796590 2 F px
62 -0.930080 1 Lu dyy 64 -0.930080 1 Lu dzz
133 -0.908311 2 F s 26 -0.883463 1 Lu px
32 0.692080 1 Lu px 130 0.526773 2 F px
95 0.389661 1 Lu fxxx 98 0.387035 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743612D-01
MO Center= 1.7D+00, 5.9D-10, 6.0D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.592007 2 F pz 135 1.572067 2 F py
61 -1.378767 1 Lu dxz 60 -1.361498 1 Lu dxy
31 -0.612771 1 Lu pz 30 -0.605096 1 Lu py
132 -0.396962 2 F pz 131 -0.391990 2 F py
34 -0.193959 1 Lu pz 33 -0.191529 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.743612D-01
MO Center= 1.7D+00, 7.4D-11, 8.0D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.592007 2 F py 136 -1.572067 2 F pz
60 -1.378767 1 Lu dxy 61 1.361498 1 Lu dxz
30 -0.612771 1 Lu py 31 0.605096 1 Lu pz
131 -0.396962 2 F py 132 0.391990 2 F pz
33 -0.193959 1 Lu py 34 0.191529 1 Lu pz
Vector 48 Occ=0.000000D+00 E= 3.367039D-01
MO Center= 1.0D+00, -5.2D-10, -5.4D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325967 2 F s 9 -9.731714 1 Lu s
29 -7.529405 1 Lu px 134 -4.666057 2 F px
129 -3.384713 2 F s 59 -2.823865 1 Lu dxx
10 0.691131 1 Lu s 62 0.684585 1 Lu dyy
64 0.684585 1 Lu dzz 56 0.520374 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802539D-01
MO Center= -1.1D-01, 4.5D-09, 4.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.985629 1 Lu pz 27 5.947553 1 Lu py
102 -2.312869 1 Lu fyyz 104 -2.312870 1 Lu fzzz
101 -2.298157 1 Lu fyyy 103 -2.298157 1 Lu fyzz
97 -2.279516 1 Lu fxxz 96 -2.265015 1 Lu fxxy
31 -2.250202 1 Lu pz 30 -2.235888 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.802539D-01
MO Center= -1.1D-01, 7.0D-10, 7.8D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.985629 1 Lu py 28 -5.947553 1 Lu pz
101 -2.312870 1 Lu fyyy 103 -2.312869 1 Lu fyzz
102 2.298157 1 Lu fyyz 104 2.298157 1 Lu fzzz
96 -2.279516 1 Lu fxxy 97 2.265015 1 Lu fxxz
30 -2.250202 1 Lu py 31 2.235888 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.342668D-01
MO Center= 1.6D-01, -1.2D-09, -1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.640284 1 Lu px 95 -3.787794 1 Lu fxxx
29 -3.750710 1 Lu px 98 -3.602177 1 Lu fxyy
100 -3.602177 1 Lu fxzz 9 2.955511 1 Lu s
59 -1.704888 1 Lu dxx 88 -1.500597 1 Lu fxyy
90 -1.500597 1 Lu fxzz 133 1.486412 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694249D-01
MO Center= -1.8D-01, 2.1D-09, 2.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958483 1 Lu s 53 -4.660927 1 Lu dxx
56 -4.461936 1 Lu dyy 58 -4.461936 1 Lu dzz
62 -4.112044 1 Lu dyy 64 -4.112044 1 Lu dzz
59 -3.869806 1 Lu dxx 10 3.727427 1 Lu s
26 -1.428111 1 Lu px 47 -1.416051 1 Lu dxx
Vector 53 Occ=0.000000D+00 E= 7.678142D-01
MO Center= -1.1D-01, 1.6D-10, 1.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.638274 1 Lu dyy 58 -1.638274 1 Lu dzz
115 -0.767199 1 Lu gyyyy 119 0.767199 1 Lu gzzzz
108 -0.748901 1 Lu gxxyy 110 0.748901 1 Lu gxxzz
62 -0.584695 1 Lu dyy 64 0.584695 1 Lu dzz
38 0.288821 1 Lu dyy 40 -0.288821 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.679052D-01
MO Center= -1.1D-01, -2.5D-10, -2.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.276304 1 Lu dyz 116 -1.533869 1 Lu gyyyz
118 -1.533869 1 Lu gyzzz 109 -1.497435 1 Lu gxxyz
63 -1.169289 1 Lu dyz 39 0.577657 1 Lu dyz
45 -0.564840 1 Lu dyz 51 -0.519384 1 Lu dyz
147 0.029136 2 F dyz 99 0.025261 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.794036D-01
MO Center= -2.9D-01, -3.4D-09, -3.4D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.448012 1 Lu s 53 2.233796 1 Lu dxx
26 1.828617 1 Lu px 56 -1.234208 1 Lu dyy
58 -1.234208 1 Lu dzz 129 -1.133702 2 F s
59 -0.937482 1 Lu dxx 133 -0.925850 2 F s
134 0.893427 2 F px 105 -0.847649 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 7.849267D-01
MO Center= -2.6D-01, -7.0D-09, -7.1D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.306749 1 Lu dxy 55 2.316469 1 Lu dxz
106 -1.072139 1 Lu gxxxy 107 -1.076657 1 Lu gxxxz
111 -1.066804 1 Lu gxyyy 112 -1.071313 1 Lu gxyyz
113 -1.066818 1 Lu gxyzz 114 -1.071299 1 Lu gxzzz
60 -0.976780 1 Lu dxy 61 -0.980896 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.849267D-01
MO Center= -2.6D-01, -2.6D-09, -2.6D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.316469 1 Lu dxy 55 -2.306749 1 Lu dxz
106 -1.076657 1 Lu gxxxy 107 1.072139 1 Lu gxxxz
111 -1.071299 1 Lu gxyyy 112 1.066818 1 Lu gxyyz
113 -1.071313 1 Lu gxyzz 114 1.066804 1 Lu gxzzz
60 -0.980896 1 Lu dxy 61 0.976780 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 8.084674D-01
MO Center= -9.4D-02, 3.1D-09, 3.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.072336 1 Lu fxyz 69 -0.837268 1 Lu fxyz
89 -0.625069 1 Lu fxyz 147 0.134118 2 F dyz
79 -0.088824 1 Lu fxyz 57 -0.037629 1 Lu dyz
Vector 59 Occ=0.000000D+00 E= 8.084754D-01
MO Center= -9.4D-02, 2.3D-09, 2.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.036184 1 Lu fxyy 100 -2.036184 1 Lu fxzz
68 -0.418617 1 Lu fxyy 70 0.418617 1 Lu fxzz
88 -0.312578 1 Lu fxyy 90 0.312578 1 Lu fxzz
146 0.067048 2 F dyy 148 -0.067048 2 F dzz
78 -0.044390 1 Lu fxyy 80 0.044390 1 Lu fxzz
Vector 60 Occ=0.000000D+00 E= 8.171188D-01
MO Center= -1.2D-01, -1.2D-10, -7.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.915066 1 Lu fyzz 102 1.625793 1 Lu fyyz
101 -0.636553 1 Lu fyyy 104 -0.540401 1 Lu fzzz
73 -0.395524 1 Lu fyzz 72 -0.335780 1 Lu fyyz
93 -0.284909 1 Lu fyzz 92 -0.241873 1 Lu fyyz
71 0.131808 1 Lu fyyy 74 0.111898 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 8.171188D-01
MO Center= -1.2D-01, -6.3D-11, -5.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.915066 1 Lu fyyz 103 -1.625793 1 Lu fyzz
104 -0.636553 1 Lu fzzz 101 0.540401 1 Lu fyyy
72 -0.395524 1 Lu fyyz 73 0.335780 1 Lu fyzz
92 -0.284909 1 Lu fyyz 93 0.241873 1 Lu fyzz
74 0.131808 1 Lu fzzz 71 -0.111898 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 8.555078D-01
MO Center= 2.0D-01, 2.8D-09, 2.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.920175 1 Lu fxxy 97 1.874082 1 Lu fxxz
27 -0.486261 1 Lu py 28 -0.474588 1 Lu pz
66 -0.359168 1 Lu fxxy 67 -0.350546 1 Lu fxxz
54 0.339897 1 Lu dxy 55 0.331738 1 Lu dxz
135 -0.303413 2 F py 136 -0.296130 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.555078D-01
MO Center= 2.0D-01, -2.6D-10, -2.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.920175 1 Lu fxxz 96 1.874082 1 Lu fxxy
28 0.486261 1 Lu pz 27 -0.474588 1 Lu py
67 0.359168 1 Lu fxxz 66 -0.350546 1 Lu fxxy
55 -0.339897 1 Lu dxz 54 0.331738 1 Lu dxy
136 0.303413 2 F pz 135 -0.296130 2 F py
Vector 64 Occ=0.000000D+00 E= 1.177997D+00
MO Center= 1.6D+00, 1.3D-09, 1.3D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.722504 2 F s 9 -4.210663 1 Lu s
129 -3.138802 2 F s 29 -2.946163 1 Lu px
95 -2.489740 1 Lu fxxx 23 1.948202 1 Lu px
26 1.854289 1 Lu px 130 -1.632686 2 F px
125 1.178160 2 F s 88 -1.152058 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.270337D+00
MO Center= 9.7D-01, 7.4D-10, 7.3D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.370078 1 Lu s 133 -3.246468 2 F s
26 2.712472 1 Lu px 98 -2.350835 1 Lu fxyy
100 -2.350835 1 Lu fxzz 134 1.911694 2 F px
29 1.673682 1 Lu px 56 -1.122976 1 Lu dyy
58 -1.122976 1 Lu dzz 130 -1.114094 2 F px
Vector 66 Occ=0.000000D+00 E= 1.273143D+00
MO Center= 1.7D+00, -1.1D-10, -1.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.314545 1 Lu fxxz 96 1.305269 1 Lu fxxy
132 1.299854 2 F pz 131 -1.290682 2 F py
28 1.026784 1 Lu pz 27 -1.019539 1 Lu py
136 -0.871017 2 F pz 135 0.864871 2 F py
25 0.658907 1 Lu pz 24 -0.654257 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.273143D+00
MO Center= 1.7D+00, 5.9D-10, 5.8D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.314545 1 Lu fxxy 97 1.305269 1 Lu fxxz
131 -1.299854 2 F py 132 -1.290682 2 F pz
27 -1.026784 1 Lu py 28 -1.019539 1 Lu pz
135 0.871017 2 F py 136 0.864871 2 F pz
24 -0.658907 1 Lu py 25 -0.654257 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.317373D+00
MO Center= 5.3D-01, -3.9D-09, -3.9D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.439570 1 Lu px 95 -6.398726 1 Lu fxxx
98 -5.577708 1 Lu fxyy 100 -5.577708 1 Lu fxzz
133 -4.929893 2 F s 129 4.753391 2 F s
23 4.092994 1 Lu px 88 -2.890058 1 Lu fxyy
90 -2.890058 1 Lu fxzz 85 -2.821663 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.369783D+00
MO Center= -7.4D-02, 3.3D-09, 3.3D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.619512 1 Lu pz 27 9.488782 1 Lu py
102 -5.701069 1 Lu fyyz 104 -5.701338 1 Lu fzzz
101 -5.623857 1 Lu fyyy 103 -5.623591 1 Lu fyzz
97 -5.503555 1 Lu fxxz 96 -5.428762 1 Lu fxxy
25 3.180964 1 Lu pz 24 3.137734 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.369783D+00
MO Center= -7.4D-02, 2.0D-10, 2.2D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.619512 1 Lu py 28 -9.488782 1 Lu pz
101 -5.701338 1 Lu fyyy 103 -5.701069 1 Lu fyzz
102 5.623591 1 Lu fyyz 104 5.623857 1 Lu fzzz
96 -5.503555 1 Lu fxxy 97 5.428762 1 Lu fxxz
24 3.180964 1 Lu py 25 -3.137734 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.447308D+00
MO Center= 6.3D-01, -5.4D-10, -5.5D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.096462 1 Lu px 129 -7.124712 2 F s
98 -7.043561 1 Lu fxyy 100 -7.043561 1 Lu fxzz
133 6.012242 2 F s 95 -4.643497 1 Lu fxxx
29 -4.356142 1 Lu px 130 2.341019 2 F px
85 -2.170009 1 Lu fxxx 134 -2.019452 2 F px
Vector 72 Occ=0.000000D+00 E= 1.649284D+00
MO Center= -1.2D-01, -2.0D-10, -2.1D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.102122 1 Lu s 8 10.940268 1 Lu s
7 7.450899 1 Lu s 6 -7.367993 1 Lu s
47 -6.121294 1 Lu dxx 50 -6.070828 1 Lu dyy
52 -6.070828 1 Lu dzz 53 -6.079878 1 Lu dxx
56 -5.313539 1 Lu dyy 58 -5.313539 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854126D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.751206 1 Lu gxxyz 147 1.647067 2 F dyz
99 -0.486154 1 Lu fxyz 116 -0.269530 1 Lu gyyyz
118 -0.269530 1 Lu gyzzz 69 0.152303 1 Lu fxyz
57 -0.151245 1 Lu dyz 89 -0.131454 1 Lu fxyz
51 0.065964 1 Lu dyz 79 0.064963 1 Lu fxyz
Vector 74 Occ=0.000000D+00 E= 1.854128D+00
MO Center= 1.5D+00, -3.2D-11, -3.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.875533 1 Lu gxxyy 110 -0.875533 1 Lu gxxzz
146 0.823542 2 F dyy 148 -0.823542 2 F dzz
98 -0.243055 1 Lu fxyy 100 0.243055 1 Lu fxzz
115 -0.134713 1 Lu gyyyy 119 0.134713 1 Lu gzzzz
68 0.076153 1 Lu fxyy 70 -0.076153 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.920663D+00
MO Center= 8.5D-01, 2.6D-10, 2.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.535293 1 Lu gxxxz 106 1.513959 1 Lu gxxxy
145 -0.974349 2 F dxz 144 -0.960809 2 F dxy
97 -0.659707 1 Lu fxxz 96 -0.650539 1 Lu fxxy
55 -0.554433 1 Lu dxz 112 -0.549769 1 Lu gxyyz
114 -0.549850 1 Lu gxzzz 54 -0.546729 1 Lu dxy
Vector 76 Occ=0.000000D+00 E= 1.920663D+00
MO Center= 8.5D-01, 1.4D-12, -1.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.535293 1 Lu gxxxy 107 -1.513959 1 Lu gxxxz
144 -0.974349 2 F dxy 145 0.960809 2 F dxz
96 -0.659707 1 Lu fxxy 97 0.650539 1 Lu fxxz
54 -0.554433 1 Lu dxy 111 -0.549850 1 Lu gxyyy
113 -0.549769 1 Lu gxyzz 55 0.546729 1 Lu dxz
Vector 77 Occ=0.000000D+00 E= 2.265537D+00
MO Center= 3.9D-01, 1.5D-10, 1.6D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.716198 1 Lu px 95 -2.965407 1 Lu fxxx
8 -2.886544 1 Lu s 26 2.839709 1 Lu px
9 -2.630420 1 Lu s 108 -2.304581 1 Lu gxxyy
110 -2.304581 1 Lu gxxzz 88 -2.205807 1 Lu fxyy
90 -2.205807 1 Lu fxzz 98 -2.041031 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.304406D+00
MO Center= -1.1D-01, 1.9D-10, 2.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409283 1 Lu gyyzz 115 -0.753395 1 Lu gyyyy
119 -0.753395 1 Lu gzzzz 7 -0.218030 1 Lu s
8 0.217290 1 Lu s 6 0.050827 1 Lu s
47 -0.029859 1 Lu dxx 108 -0.029903 1 Lu gxxyy
110 -0.029903 1 Lu gxxzz 50 -0.028615 1 Lu dyy
Vector 79 Occ=0.000000D+00 E= 2.304427D+00
MO Center= -1.1D-01, 2.1D-10, 2.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.311534D+00
MO Center= -1.1D-01, 1.0D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.602163 1 Lu gxyyz 113 -4.264817 1 Lu gxyzz
114 -1.534530 1 Lu gxzzz 111 1.422046 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.311534D+00
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.602163 1 Lu gxyzz 112 4.264817 1 Lu gxyyz
111 -1.534530 1 Lu gxyyy 114 -1.422046 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.368048D+00
MO Center= 6.3D-02, 1.4D-10, 1.4D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.538257 1 Lu gxxyz 116 -1.031868 1 Lu gyyyz
118 -1.031868 1 Lu gyzzz 147 -0.529224 2 F dyz
99 0.122508 1 Lu fxyz 89 0.101947 1 Lu fxyz
51 -0.063745 1 Lu dyz 69 -0.063380 1 Lu fxyz
79 -0.033201 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.368118D+00
MO Center= 6.3D-02, 8.8D-11, 9.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.269225 1 Lu gxxyy 110 -3.269225 1 Lu gxxzz
115 -0.515872 1 Lu gyyyy 119 0.515872 1 Lu gzzzz
146 -0.264588 2 F dyy 148 0.264588 2 F dzz
98 0.061362 1 Lu fxyy 100 -0.061362 1 Lu fxzz
88 0.050804 1 Lu fxyy 90 -0.050804 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.709510D+00
MO Center= 4.1D-01, 7.5D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.601248 1 Lu gxyyz 114 2.600730 1 Lu gxzzz
111 2.564906 1 Lu gxyyy 113 2.565417 1 Lu gxyzz
55 -1.154904 1 Lu dxz 54 -1.138996 1 Lu dxy
49 -0.907080 1 Lu dxz 48 -0.894585 1 Lu dxy
145 -0.768817 2 F dxz 144 -0.758227 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.709510D+00
MO Center= 4.1D-01, 1.8D-10, 1.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.600730 1 Lu gxyyy 113 2.601248 1 Lu gxyzz
112 -2.565417 1 Lu gxyyz 114 -2.564906 1 Lu gxzzz
54 -1.154904 1 Lu dxy 55 1.138996 1 Lu dxz
48 -0.907080 1 Lu dxy 49 0.894585 1 Lu dxz
144 -0.768817 2 F dxy 145 0.758227 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.732222D+00
MO Center= 8.9D-03, -7.6D-11, -7.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.943899 1 Lu gxxyy 110 2.943899 1 Lu gxxzz
23 2.595831 1 Lu px 53 -2.519626 1 Lu dxx
117 -2.428336 1 Lu gyyzz 129 1.814957 2 F s
47 -1.718811 1 Lu dxx 105 1.391513 1 Lu gxxxx
115 -1.214038 1 Lu gyyyy 119 -1.214038 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.764865D+00
MO Center= -1.1D-01, 1.7D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.189032 1 Lu gyyyy 119 -2.189032 1 Lu gzzzz
108 2.149923 1 Lu gxxyy 110 -2.149923 1 Lu gxxzz
50 -1.900648 1 Lu dyy 52 1.900648 1 Lu dzz
56 -1.345872 1 Lu dyy 58 1.345872 1 Lu dzz
38 0.354760 1 Lu dyy 40 -0.354760 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.765101D+00
MO Center= -1.1D-01, -2.2D-10, -2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.378042 1 Lu gyyyz 118 4.378042 1 Lu gyzzz
109 4.299910 1 Lu gxxyz 51 -3.801029 1 Lu dyz
57 -2.691994 1 Lu dyz 39 0.709521 1 Lu dyz
63 0.584997 1 Lu dyz 45 0.184677 1 Lu dyz
147 0.055372 2 F dyz 89 -0.038295 1 Lu fxyz
Vector 89 Occ=0.000000D+00 E= 2.787861D+00
MO Center= 3.8D-02, -3.2D-10, -3.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.426503 1 Lu gxxxy 107 3.419744 1 Lu gxxxz
48 -2.534837 1 Lu dxy 49 -2.529838 1 Lu dxz
111 2.464895 1 Lu gxyyy 112 2.460243 1 Lu gxyyz
113 2.465106 1 Lu gxyzz 114 2.460033 1 Lu gxzzz
54 -1.664540 1 Lu dxy 55 -1.661257 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.787861D+00
MO Center= 3.8D-02, -4.2D-11, -3.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.419744 1 Lu gxxxy 107 -3.426503 1 Lu gxxxz
48 -2.529838 1 Lu dxy 49 2.534837 1 Lu dxz
111 2.460033 1 Lu gxyyy 112 -2.465106 1 Lu gxyyz
113 2.460243 1 Lu gxyzz 114 -2.464895 1 Lu gxzzz
54 -1.661257 1 Lu dxy 55 1.664540 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.293257D+00
MO Center= -1.2D-01, 2.1D-09, 2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.705836 1 Lu pz 24 13.273413 1 Lu py
28 9.025085 1 Lu pz 27 8.740341 1 Lu py
102 -7.269221 1 Lu fyyz 104 -7.268486 1 Lu fzzz
87 -7.193976 1 Lu fxxz 97 -7.202173 1 Lu fxxz
92 -7.045856 1 Lu fyyz 94 -7.047518 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.293257D+00
MO Center= -1.2D-01, 4.6D-11, 8.8D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.705836 1 Lu py 25 -13.273413 1 Lu pz
27 9.025085 1 Lu py 28 -8.740341 1 Lu pz
101 -7.268486 1 Lu fyyy 103 -7.269221 1 Lu fyzz
86 -7.193976 1 Lu fxxy 96 -7.202173 1 Lu fxxy
91 -7.047518 1 Lu fyyy 93 -7.045856 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.339353D+00
MO Center= -1.8D-01, -1.4D-09, -1.4D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.168556 1 Lu px 26 13.277833 1 Lu px
98 -10.442645 1 Lu fxyy 100 -10.442645 1 Lu fxzz
95 -10.359738 1 Lu fxxx 85 -9.943650 1 Lu fxxx
88 -9.962062 1 Lu fxyy 90 -9.962062 1 Lu fxzz
75 -3.238155 1 Lu fxxx 78 -3.232889 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.426327D+00
MO Center= 8.7D-01, 1.9D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.505694 2 F s 9 3.415945 1 Lu s
133 -3.147439 2 F s 105 -1.970740 1 Lu gxxxx
130 -1.776816 2 F px 95 -1.672316 1 Lu fxxx
23 1.600526 1 Lu px 117 1.521190 1 Lu gyyzz
29 1.506664 1 Lu px 50 -1.449308 1 Lu dyy
Vector 95 Occ=0.000000D+00 E= 3.479757D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.669424 1 Lu fyzz 92 1.821800 1 Lu fyyz
103 -1.351940 1 Lu fyzz 102 -0.922657 1 Lu fyyz
91 -0.883738 1 Lu fyyy 73 -0.812610 1 Lu fyzz
94 -0.603124 1 Lu fzzz 83 -0.568307 1 Lu fyzz
72 -0.554581 1 Lu fyyz 101 0.456836 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.479757D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.669425 1 Lu fyyz 93 -1.821800 1 Lu fyzz
102 -1.351940 1 Lu fyyz 103 0.922657 1 Lu fyzz
94 -0.883738 1 Lu fzzz 72 -0.812610 1 Lu fyyz
91 0.603124 1 Lu fyyy 82 -0.568307 1 Lu fyyz
73 0.554581 1 Lu fyzz 104 0.456836 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.497307D+00
MO Center= -1.1D-01, -3.6D-10, -3.5D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.265160 1 Lu fxyz 99 -2.705357 1 Lu fxyz
69 -1.605179 1 Lu fxyz 79 -1.117574 1 Lu fxyz
147 0.140525 2 F dyz 109 -0.060180 1 Lu gxxyz
116 0.054333 1 Lu gyyyz 118 0.054333 1 Lu gyzzz
57 -0.036282 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.497327D+00
MO Center= -1.1D-01, 7.5D-11, 7.7D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632563 1 Lu fxyy 90 -2.632563 1 Lu fxzz
98 -1.352642 1 Lu fxyy 100 1.352642 1 Lu fxzz
68 -0.802607 1 Lu fxyy 70 0.802607 1 Lu fxzz
78 -0.558767 1 Lu fxyy 80 0.558767 1 Lu fxzz
146 0.070254 2 F dyy 148 -0.070254 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.657340D+00
MO Center= -5.7D-02, -1.6D-09, -1.6D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.033491 1 Lu fxxy 87 2.037117 1 Lu fxxz
96 -1.784862 1 Lu fxxy 97 -1.788045 1 Lu fxxz
91 -0.930794 1 Lu fyyy 92 -0.932254 1 Lu fyyz
93 -0.930595 1 Lu fyzz 94 -0.932454 1 Lu fzzz
24 0.708635 1 Lu py 25 0.709898 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.657340D+00
MO Center= -5.7D-02, -2.6D-11, -4.7D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.037117 1 Lu fxxy 87 -2.033491 1 Lu fxxz
96 -1.788045 1 Lu fxxy 97 1.784862 1 Lu fxxz
91 -0.932454 1 Lu fyyy 92 0.930595 1 Lu fyyz
93 -0.932254 1 Lu fyzz 94 0.930794 1 Lu fzzz
24 0.709898 1 Lu py 25 -0.708635 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.972058D+00
MO Center= 6.4D-02, 1.7D-10, 1.7D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.245266 1 Lu s 7 13.362284 1 Lu s
6 -11.310015 1 Lu s 50 -9.257358 1 Lu dyy
52 -9.257358 1 Lu dzz 47 -9.087391 1 Lu dxx
9 6.605235 1 Lu s 44 -4.573259 1 Lu dyy
46 -4.573259 1 Lu dzz 41 -4.541151 1 Lu dxx
Vector 102 Occ=0.000000D+00 E= 3.985742D+00
MO Center= 1.2D+00, -4.8D-10, -4.8D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 15.415438 1 Lu s 7 10.712474 1 Lu s
6 -9.065031 1 Lu s 50 -7.530184 1 Lu dyy
52 -7.530184 1 Lu dzz 47 -7.217112 1 Lu dxx
129 -6.905520 2 F s 133 4.410974 2 F s
41 -3.642991 1 Lu dxx 44 -3.631865 1 Lu dyy
Vector 103 Occ=0.000000D+00 E= 4.103423D+00
MO Center= 5.8D-01, -7.7D-10, -7.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 19.985503 1 Lu s 7 14.187361 1 Lu s
6 -11.852043 1 Lu s 47 -10.055038 1 Lu dxx
50 -9.364434 1 Lu dyy 52 -9.364434 1 Lu dzz
9 6.172579 1 Lu s 41 -4.809118 1 Lu dxx
44 -4.760124 1 Lu dyy 46 -4.760124 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280054D+00
MO Center= 1.7D+00, 3.2D-11, 4.3D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.096869 2 F pz 127 1.056299 2 F py
124 0.905900 2 F pz 123 -0.872393 2 F py
132 0.695128 2 F pz 131 -0.669417 2 F py
25 0.630180 1 Lu pz 24 -0.606872 1 Lu py
22 0.468855 1 Lu pz 21 -0.451513 1 Lu py
Vector 105 Occ=0.000000D+00 E= 6.280054D+00
MO Center= 1.7D+00, 3.9D-10, 3.8D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.096869 2 F py 128 1.056299 2 F pz
123 -0.905900 2 F py 124 -0.872393 2 F pz
131 -0.695128 2 F py 132 -0.669417 2 F pz
24 -0.630180 1 Lu py 25 -0.606872 1 Lu pz
21 -0.468855 1 Lu py 22 -0.451513 1 Lu pz
Vector 106 Occ=0.000000D+00 E= 6.427259D+00
MO Center= 1.2D+00, 2.0D-09, 2.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.244456 1 Lu px 88 -6.777933 1 Lu fxyy
90 -6.777933 1 Lu fxzz 85 -6.402892 1 Lu fxxx
20 5.084971 1 Lu px 26 4.412814 1 Lu px
95 -3.980069 1 Lu fxxx 98 -3.493563 1 Lu fxyy
100 -3.493563 1 Lu fxzz 75 -2.562830 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.778838D+00
MO Center= -1.1D-01, 1.7D-09, 1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.157044 1 Lu pz 24 18.735905 1 Lu py
87 -12.545850 1 Lu fxxz 92 -12.549602 1 Lu fyyz
94 -12.549573 1 Lu fzzz 86 -12.270048 1 Lu fxxy
91 -12.273690 1 Lu fyyy 93 -12.273718 1 Lu fyzz
22 10.338221 1 Lu pz 21 10.110951 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.778838D+00
MO Center= -1.1D-01, 5.0D-10, 5.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.157044 1 Lu py 25 -18.735905 1 Lu pz
86 -12.545850 1 Lu fxxy 91 -12.549573 1 Lu fyyy
93 -12.549602 1 Lu fyzz 87 12.270048 1 Lu fxxz
92 12.273718 1 Lu fyyz 94 12.273690 1 Lu fzzz
21 10.338221 1 Lu py 22 -10.110951 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.877531D+00
MO Center= -8.3D-02, 3.1D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.141357 1 Lu px 85 -16.567104 1 Lu fxxx
88 -16.417297 1 Lu fxyy 90 -16.417297 1 Lu fxzz
20 13.448442 1 Lu px 26 9.030631 1 Lu px
98 -8.438324 1 Lu fxyy 100 -8.438324 1 Lu fxzz
95 -8.136252 1 Lu fxxx 75 -6.386720 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.976626D+00
MO Center= -1.1D-01, -2.4D-09, -2.3D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.607075 1 Lu dyz 45 -4.778174 1 Lu dyz
109 -4.779023 1 Lu gxxyz 116 -4.794413 1 Lu gyyyz
118 -4.794413 1 Lu gyzzz 57 1.728998 1 Lu dyz
39 1.542147 1 Lu dyz 63 -0.331548 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.976657D+00
MO Center= -1.1D-01, 1.7D-10, -4.9D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.803486 1 Lu dyy 52 -3.803486 1 Lu dzz
44 -2.389077 1 Lu dyy 46 2.389077 1 Lu dzz
108 -2.389380 1 Lu gxxyy 110 2.389380 1 Lu gxxzz
115 -2.397125 1 Lu gyyyy 119 2.397125 1 Lu gzzzz
56 0.864410 1 Lu dyy 58 -0.864410 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.000195D+00
MO Center= -1.0D-01, -4.8D-09, -4.7D-09, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.405326 1 Lu dxy 49 5.344279 1 Lu dxz
111 -3.430324 1 Lu gxyyy 113 -3.430389 1 Lu gxyzz
106 -3.408786 1 Lu gxxxy 42 -3.389955 1 Lu dxy
112 -3.391647 1 Lu gxyyz 114 -3.391582 1 Lu gxzzz
107 -3.370288 1 Lu gxxxz 43 -3.351670 1 Lu dxz
Vector 113 Occ=0.000000D+00 E= 7.000195D+00
MO Center= -1.0D-01, 8.7D-11, -1.3D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.405326 1 Lu dxz 48 5.344279 1 Lu dxy
112 3.430389 1 Lu gxyyz 114 3.430324 1 Lu gxzzz
107 3.408786 1 Lu gxxxz 43 3.389955 1 Lu dxz
111 -3.391582 1 Lu gxyyy 113 -3.391647 1 Lu gxyzz
106 -3.370288 1 Lu gxxxy 42 -3.351670 1 Lu dxy
Vector 114 Occ=0.000000D+00 E= 7.341005D+00
MO Center= 2.3D-01, 2.2D-09, 2.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.768454 1 Lu dxx 105 -3.250787 1 Lu gxxxx
41 -2.552761 1 Lu dxx 117 2.525102 1 Lu gyyzz
50 -1.857050 1 Lu dyy 52 -1.857050 1 Lu dzz
44 1.358597 1 Lu dyy 46 1.358597 1 Lu dzz
115 1.262562 1 Lu gyyyy 119 1.262562 1 Lu gzzzz
Vector 115 Occ=0.000000D+00 E= 8.629084D+00
MO Center= -1.1D-01, -2.5D-10, -2.6D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.076546 1 Lu s 7 37.445282 1 Lu s
6 -31.187599 1 Lu s 47 -20.650685 1 Lu dxx
50 -20.291351 1 Lu dyy 52 -20.291351 1 Lu dzz
44 -14.606868 1 Lu dyy 46 -14.606868 1 Lu dzz
41 -14.432031 1 Lu dxx 9 6.789217 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.886158D+00
MO Center= 1.7D+00, -2.8D-13, -2.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974655 2 F dyy 142 -0.974655 2 F dzz
146 -0.453149 2 F dyy 148 0.453149 2 F dzz
78 -0.077543 1 Lu fxyy 80 0.077543 1 Lu fxzz
98 0.076156 1 Lu fxyy 100 -0.076156 1 Lu fxzz
108 0.073296 1 Lu gxxyy 110 -0.073296 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.886159D+00
MO Center= 1.7D+00, -3.5D-13, -3.7D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949310 2 F dyz 147 -0.906298 2 F dyz
79 -0.155100 1 Lu fxyz 99 0.152312 1 Lu fxyz
109 0.146582 1 Lu gxxyz 69 0.114902 1 Lu fxyz
116 -0.098176 1 Lu gyyyz 118 -0.098176 1 Lu gyzzz
57 0.069926 1 Lu dyz 51 0.054476 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.088361D+00
MO Center= 1.7D+00, 1.1D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.417522 2 F dxz 138 1.370130 2 F dxy
145 -0.779098 2 F dxz 144 -0.753051 2 F dxy
107 -0.290306 1 Lu gxxxz 106 -0.280600 1 Lu gxxxy
28 -0.212850 1 Lu pz 27 -0.205734 1 Lu py
97 -0.205307 1 Lu fxxz 96 -0.198443 1 Lu fxxy
Vector 119 Occ=0.000000D+00 E= 9.088361D+00
MO Center= 1.7D+00, 9.7D-13, 9.0D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.417522 2 F dxy 139 -1.370130 2 F dxz
144 -0.779098 2 F dxy 145 0.753051 2 F dxz
106 -0.290306 1 Lu gxxxy 107 0.280600 1 Lu gxxxz
27 -0.212850 1 Lu py 28 0.205734 1 Lu pz
96 -0.205307 1 Lu fxxy 97 0.198443 1 Lu fxxz
Vector 120 Occ=0.000000D+00 E= 9.661954D+00
MO Center= 1.7D+00, -9.1D-13, -3.8D-13, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.317833 1 Lu s 7 2.319272 1 Lu s
129 2.112967 2 F s 6 -1.997656 1 Lu s
26 -1.534217 1 Lu px 50 -1.509628 1 Lu dyy
52 -1.509628 1 Lu dzz 20 -1.481644 1 Lu px
85 1.262326 1 Lu fxxx 130 -1.255037 2 F px
Vector 121 Occ=0.000000D+00 E= 1.067317D+01
MO Center= -1.1D-01, -1.0D-10, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.230951 1 Lu fyyz 92 -2.245963 1 Lu fyyz
83 -2.088051 1 Lu fyzz 72 -1.734584 1 Lu fyyz
93 1.451487 1 Lu fyzz 73 1.121001 1 Lu fyzz
84 -1.077427 1 Lu fzzz 94 0.748200 1 Lu fzzz
102 0.710339 1 Lu fyyz 81 0.696304 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067317D+01
MO Center= -1.1D-01, -6.6D-11, -5.3D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.230951 1 Lu fyzz 93 -2.245963 1 Lu fyzz
82 2.088051 1 Lu fyyz 73 -1.734584 1 Lu fyzz
92 -1.451487 1 Lu fyyz 72 -1.121001 1 Lu fyyz
81 -1.077427 1 Lu fyyy 91 0.748200 1 Lu fyyy
103 0.710340 1 Lu fyzz 84 -0.696304 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.068639D+01
MO Center= -1.1D-01, -4.0D-10, -4.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284345 1 Lu fxyz 89 -4.380727 1 Lu fxyz
69 -3.369151 1 Lu fxyz 99 1.398900 1 Lu fxyz
147 -0.070942 2 F dyz 141 0.069932 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.068647D+01
MO Center= -1.1D-01, -2.3D-10, -2.3D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142176 1 Lu fxyy 80 -3.142176 1 Lu fxzz
88 -2.190381 1 Lu fxyy 90 2.190381 1 Lu fxzz
68 -1.684570 1 Lu fxyy 70 1.684570 1 Lu fxzz
98 0.699453 1 Lu fxyy 100 -0.699453 1 Lu fxzz
146 -0.035469 2 F dyy 148 0.035469 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.076556D+01
MO Center= -1.1D-01, -2.1D-10, -2.2D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.877296 1 Lu fxxz 76 2.835599 1 Lu fxxy
87 -2.013441 1 Lu fxxz 86 -1.984263 1 Lu fxxy
67 -1.510562 1 Lu fxxz 66 -1.488672 1 Lu fxxy
97 0.767657 1 Lu fxxz 96 0.756533 1 Lu fxxy
82 -0.687229 1 Lu fyyz 84 -0.686991 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.076556D+01
MO Center= -1.1D-01, -4.6D-11, -5.3D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.877296 1 Lu fxxy 77 -2.835599 1 Lu fxxz
86 -2.013441 1 Lu fxxy 87 1.984263 1 Lu fxxz
66 -1.510562 1 Lu fxxy 67 1.488672 1 Lu fxxz
96 0.767657 1 Lu fxxy 97 -0.756533 1 Lu fxxz
81 -0.686991 1 Lu fyyy 83 -0.687229 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.094898D+01
MO Center= -1.2D-01, -3.4D-10, -3.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.415618 1 Lu fxyy 80 2.415618 1 Lu fxzz
88 -2.116150 1 Lu fxyy 90 -2.116150 1 Lu fxzz
75 -1.772368 1 Lu fxxx 68 -1.306748 1 Lu fxyy
70 -1.306748 1 Lu fxzz 98 1.228118 1 Lu fxyy
100 1.228118 1 Lu fxzz 85 1.159447 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.328624D+01
MO Center= -1.1D-01, -5.8D-10, -6.1D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.555349 1 Lu pz 21 22.475074 1 Lu py
25 17.021616 1 Lu pz 24 16.240985 1 Lu py
87 -13.968072 1 Lu fxxz 92 -13.962556 1 Lu fyyz
94 -13.962626 1 Lu fzzz 86 -13.327480 1 Lu fxxy
91 -13.322284 1 Lu fyyy 93 -13.322217 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.328624D+01
MO Center= -1.1D-01, 4.9D-12, 2.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.555349 1 Lu py 22 -22.475074 1 Lu pz
24 17.021616 1 Lu py 25 -16.240985 1 Lu pz
86 -13.968072 1 Lu fxxy 91 -13.962626 1 Lu fyyy
93 -13.962556 1 Lu fyzz 87 13.327480 1 Lu fxxz
92 13.322217 1 Lu fyyz 94 13.322284 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.333972D+01
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.678249 1 Lu px 23 23.822751 1 Lu px
85 -19.544142 1 Lu fxxx 88 -19.480656 1 Lu fxyy
90 -19.480656 1 Lu fxzz 75 -14.027213 1 Lu fxxx
78 -14.070592 1 Lu fxyy 80 -14.070592 1 Lu fxzz
17 -10.982496 1 Lu px 26 6.541428 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009710D+01
MO Center= -1.1D-01, 4.5D-10, 4.7D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.389992 1 Lu s 7 32.108639 1 Lu s
41 -15.224967 1 Lu dxx 44 -15.244551 1 Lu dyy
46 -15.244551 1 Lu dzz 47 -15.121329 1 Lu dxx
50 -15.076016 1 Lu dyy 52 -15.076016 1 Lu dzz
6 -12.473408 1 Lu s 5 -11.176164 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282769D+01
MO Center= 1.7D+00, 2.1D-12, 2.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.441120 2 F s 129 5.937328 2 F s
133 -3.595044 2 F s 137 -3.375654 2 F dxx
140 -3.375573 2 F dyy 142 -3.375573 2 F dzz
143 -2.811925 2 F dxx 146 -2.808703 2 F dyy
148 -2.808703 2 F dzz 121 -2.131772 2 F s
Vector 133 Occ=0.000000D+00 E= 2.506017D+01
MO Center= -1.1D-01, -1.0D-11, -9.3D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.235657 1 Lu py 22 -23.342230 1 Lu pz
24 11.636463 1 Lu py 76 -11.284826 1 Lu fxxy
81 -11.285025 1 Lu fyyy 83 -11.285036 1 Lu fyzz
25 -11.207495 1 Lu pz 77 10.868821 1 Lu fxxz
82 10.869023 1 Lu fyyz 84 10.869012 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.506017D+01
MO Center= -1.1D-01, -2.7D-10, -2.8D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.235657 1 Lu pz 21 23.342230 1 Lu py
25 11.636463 1 Lu pz 77 -11.284826 1 Lu fxxz
82 -11.285036 1 Lu fyyz 84 -11.285025 1 Lu fzzz
24 11.207495 1 Lu py 76 -10.868821 1 Lu fxxy
81 -10.869012 1 Lu fyyy 83 -10.869023 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.510024D+01
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.862402 1 Lu px 23 16.424816 1 Lu px
75 -15.760095 1 Lu fxxx 78 -15.778130 1 Lu fxyy
80 -15.778130 1 Lu fxzz 85 -15.056134 1 Lu fxxx
88 -15.024506 1 Lu fxyy 90 -15.024506 1 Lu fxzz
26 4.253149 1 Lu px 98 -4.190906 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.438487D+01
MO Center= -1.1D-01, -9.5D-10, -9.8D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.021788 1 Lu pz 21 22.193027 1 Lu py
77 -13.542327 1 Lu fxxz 82 -13.541967 1 Lu fyyz
84 -13.541964 1 Lu fzzz 76 -13.054816 1 Lu fxxy
81 -13.054467 1 Lu fyyy 83 -13.054469 1 Lu fyzz
19 12.791023 1 Lu pz 18 12.330559 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.438487D+01
MO Center= -1.1D-01, 5.0D-13, 7.4D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.021788 1 Lu py 22 -22.193027 1 Lu pz
76 -13.542327 1 Lu fxxy 81 -13.541964 1 Lu fyyy
83 -13.541967 1 Lu fyzz 77 13.054816 1 Lu fxxz
82 13.054469 1 Lu fyyz 84 13.054467 1 Lu fzzz
18 12.791023 1 Lu py 19 -12.330559 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.444302D+01
MO Center= -1.1D-01, -9.2D-11, -9.2D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.174934 1 Lu px 75 -18.907146 1 Lu fxxx
78 -18.913919 1 Lu fxyy 80 -18.913919 1 Lu fxzz
17 17.715812 1 Lu px 65 -17.100315 1 Lu fxxx
68 -17.098690 1 Lu fxyy 70 -17.098690 1 Lu fxzz
23 13.896052 1 Lu px 85 -13.123261 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.093977D+01
MO Center= -1.1D-01, 1.4D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300824 1 Lu s 35 -8.061305 1 Lu dxx
38 -8.061199 1 Lu dyy 40 -8.061199 1 Lu dzz
8 3.424535 1 Lu s 5 2.681619 1 Lu s
2 -2.312274 1 Lu s 7 2.272450 1 Lu s
3 2.080003 1 Lu s 41 -1.834831 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488888D+01
MO Center= 1.7D+00, 6.3D-15, -5.1D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170134 2 F s 129 5.018672 2 F s
121 -4.202756 2 F s 133 -3.274137 2 F s
120 2.760916 2 F s 143 -2.153051 2 F dxx
146 -2.145261 2 F dyy 148 -2.145261 2 F dzz
137 -2.088206 2 F dxx 140 -2.089161 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032691D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.982806 1 Lu s 3 -11.333558 1 Lu s
7 10.729497 1 Lu s 5 -9.129715 1 Lu s
4 8.413576 1 Lu s 6 -7.587392 1 Lu s
2 6.420176 1 Lu s 41 -4.960286 1 Lu dxx
44 -4.966829 1 Lu dyy 46 -4.966829 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264332D+02
MO Center= -1.1D-01, 2.3D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.508519 1 Lu pz 21 9.235249 1 Lu py
16 5.197057 1 Lu pz 15 5.047696 1 Lu py
25 4.103756 1 Lu pz 77 -4.077390 1 Lu fxxz
82 -4.077192 1 Lu fyyz 84 -4.077192 1 Lu fzzz
24 3.985816 1 Lu py 76 -3.960208 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264332D+02
MO Center= -1.1D-01, 5.6D-13, 2.9D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.508519 1 Lu py 22 -9.235249 1 Lu pz
15 5.197057 1 Lu py 16 -5.047696 1 Lu pz
24 4.103756 1 Lu py 76 -4.077390 1 Lu fxxy
81 -4.077192 1 Lu fyyy 83 -4.077192 1 Lu fyzz
25 -3.985816 1 Lu pz 77 3.960208 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264511D+02
MO Center= -1.1D-01, -1.1D-10, -1.1D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.359187 1 Lu px 14 7.241395 1 Lu px
23 5.823118 1 Lu px 75 -5.737651 1 Lu fxxx
78 -5.740626 1 Lu fxyy 80 -5.740626 1 Lu fxzz
85 -5.436504 1 Lu fxxx 88 -5.429143 1 Lu fxyy
90 -5.429143 1 Lu fxzz 11 4.675286 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540637D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313947 1 Lu s 3 18.950608 1 Lu s
35 -18.180334 1 Lu dxx 38 -18.180188 1 Lu dyy
40 -18.180188 1 Lu dzz 2 -14.813101 1 Lu s
4 -8.170584 1 Lu s 5 7.901594 1 Lu s
8 6.247693 1 Lu s 7 3.550620 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387291D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.191145 1 Lu s 35 -86.265440 1 Lu dxx
38 -86.262036 1 Lu dyy 40 -86.262036 1 Lu dzz
8 60.615801 1 Lu s 7 41.491242 1 Lu s
2 -34.741744 1 Lu s 3 32.216724 1 Lu s
41 -27.930714 1 Lu dxx 44 -27.948792 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.725886D+02
MO Center= -1.2D-01, -3.0D-11, -3.1D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.322225 1 Lu s 35 -66.637466 1 Lu dxx
38 -66.634347 1 Lu dyy 40 -66.634347 1 Lu dzz
8 52.293140 1 Lu s 7 36.645868 1 Lu s
41 -23.699515 1 Lu dxx 44 -23.716097 1 Lu dyy
46 -23.716097 1 Lu dzz 47 -16.134634 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.541636D+01
MO Center= 1.8D+00, -1.3D-13, -6.7D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550071 2 F s 121 0.467638 2 F s
Vector 2 Occ=1.000000D+00 E=-1.953755D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020231 1 Lu s 5 -1.001505 1 Lu s
3 -0.598885 1 Lu s 6 -0.447404 1 Lu s
2 0.207778 1 Lu s 8 0.052927 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.294947D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333071 1 Lu py 16 -0.324213 1 Lu pz
18 -0.269804 1 Lu py 19 0.262628 1 Lu pz
12 0.205386 1 Lu py 13 -0.199924 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.294947D+01
MO Center= -1.1D-01, 1.5D-09, 1.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333071 1 Lu pz 15 0.324213 1 Lu py
19 -0.269804 1 Lu pz 18 -0.262628 1 Lu py
13 0.205386 1 Lu pz 12 0.199924 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.294345D+01
MO Center= -1.1D-01, -4.1D-10, -4.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465084 1 Lu px 17 -0.376358 1 Lu px
11 0.286733 1 Lu px 20 0.030851 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.267498D+00
MO Center= -1.1D-01, -1.6D-10, -1.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722951 1 Lu dyy 40 -0.722951 1 Lu dzz
44 0.199999 1 Lu dyy 46 -0.199999 1 Lu dzz
50 0.045141 1 Lu dyy 52 -0.045141 1 Lu dzz
Vector 7 Occ=1.000000D+00 E=-6.267498D+00
MO Center= -1.1D-01, 1.9D-10, 1.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445902 1 Lu dyz 45 0.399998 1 Lu dyz
51 0.090282 1 Lu dyz 109 -0.026433 1 Lu gxxyz
116 -0.025696 1 Lu gyyyz 118 -0.025696 1 Lu gyzzz
Vector 8 Occ=1.000000D+00 E=-6.263649D+00
MO Center= -1.1D-01, -3.0D-11, -2.6D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025703 1 Lu dxz 36 1.019885 1 Lu dxy
43 -0.283115 1 Lu dxz 42 0.281509 1 Lu dxy
49 -0.064104 1 Lu dxz 48 0.063741 1 Lu dxy
Vector 9 Occ=1.000000D+00 E=-6.263649D+00
MO Center= -1.1D-01, -1.8D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025703 1 Lu dxy 37 1.019885 1 Lu dxz
42 0.283115 1 Lu dxy 43 0.281509 1 Lu dxz
48 0.064104 1 Lu dxy 49 0.063741 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.262379D+00
MO Center= -1.1D-01, -1.6D-10, -1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835508 1 Lu dxx 38 -0.417625 1 Lu dyy
40 -0.417625 1 Lu dzz 41 0.231165 1 Lu dxx
44 -0.113755 1 Lu dyy 46 -0.113755 1 Lu dzz
47 0.054709 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.844897D+00
MO Center= -1.1D-01, 1.2D-09, 1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776563 1 Lu s 8 -0.773757 1 Lu s
7 -0.613526 1 Lu s 4 -0.530682 1 Lu s
6 0.329762 1 Lu s 3 0.276957 1 Lu s
2 -0.086605 1 Lu s 117 0.044079 1 Lu gyyzz
108 0.042175 1 Lu gxxyy 110 0.042175 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.664718D+00
MO Center= 2.1D-01, -1.7D-10, -1.7D-10, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446385 1 Lu px 20 0.390893 1 Lu px
14 0.313273 1 Lu px 125 0.223165 2 F s
129 0.157522 2 F s 11 0.154251 1 Lu px
17 -0.097717 1 Lu px 26 0.082949 1 Lu px
121 -0.075836 2 F s 85 0.059363 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.631130D+00
MO Center= -1.2D-01, -1.5D-09, -1.5D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.344184 1 Lu pz 24 0.338327 1 Lu py
22 0.311224 1 Lu pz 21 0.305929 1 Lu py
16 0.253849 1 Lu pz 15 0.249530 1 Lu py
13 0.124953 1 Lu pz 12 0.122827 1 Lu py
28 0.085275 1 Lu pz 27 0.083824 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.631130D+00
MO Center= -1.2D-01, -3.8D-11, -1.8D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.344184 1 Lu py 25 -0.338327 1 Lu pz
21 0.311224 1 Lu py 22 -0.305929 1 Lu pz
15 0.253849 1 Lu py 16 -0.249530 1 Lu pz
12 0.124953 1 Lu py 13 -0.122827 1 Lu pz
27 0.085275 1 Lu py 28 -0.083824 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.441569D+00
MO Center= 1.4D+00, 1.2D-10, 1.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533643 2 F s 129 0.425881 2 F s
23 -0.226694 1 Lu px 20 -0.196980 1 Lu px
121 -0.179406 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057993 1 Lu px 88 -0.058223 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513613D-01
MO Center= -1.1D-01, 9.1D-10, 9.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217489 1 Lu fyzz 72 1.056747 1 Lu fyyz
83 0.560534 1 Lu fyzz 82 0.486529 1 Lu fyyz
71 -0.405968 1 Lu fyyy 93 0.399275 1 Lu fyzz
74 -0.352369 1 Lu fzzz 92 0.346560 1 Lu fyyz
81 -0.186894 1 Lu fyyy 84 -0.162219 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.513613D-01
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217489 1 Lu fyyz 73 -1.056747 1 Lu fyzz
82 0.560534 1 Lu fyyz 83 -0.486529 1 Lu fyzz
74 -0.405968 1 Lu fzzz 92 0.399275 1 Lu fyyz
71 0.352369 1 Lu fyyy 93 -0.346560 1 Lu fyzz
84 -0.186894 1 Lu fzzz 81 0.162219 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.476938D-01
MO Center= -1.1D-01, -1.6D-10, -1.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634429 1 Lu fxyz 79 1.211570 1 Lu fxyz
89 0.863339 1 Lu fxyz 99 0.329768 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476873D-01
MO Center= -1.1D-01, -8.3D-10, -8.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317215 1 Lu fxyy 70 -1.317216 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164884 1 Lu fxyy 100 -0.164884 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460406D-01
MO Center= -1.1D-01, 5.6D-11, -1.9D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.203672 1 Lu fxxy 67 -1.144901 1 Lu fxxz
76 0.552337 1 Lu fxxy 77 -0.525369 1 Lu fxxz
86 0.392027 1 Lu fxxy 87 -0.372886 1 Lu fxxz
71 -0.300889 1 Lu fyyy 73 -0.301415 1 Lu fyzz
72 0.286698 1 Lu fyyz 74 0.286198 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460406D-01
MO Center= -1.1D-01, 6.4D-09, 6.8D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203672 1 Lu fxxz 66 1.144901 1 Lu fxxy
77 0.552337 1 Lu fxxz 76 0.525369 1 Lu fxxy
87 0.392027 1 Lu fxxz 86 0.372886 1 Lu fxxy
72 -0.301415 1 Lu fyyz 74 -0.300889 1 Lu fzzz
71 -0.286198 1 Lu fyyy 73 -0.286698 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454947D-01
MO Center= -8.5D-02, -6.3D-09, -6.5D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011851 1 Lu fxyy 70 1.011851 1 Lu fxzz
65 -0.675045 1 Lu fxxx 78 0.464314 1 Lu fxyy
80 0.464314 1 Lu fxzz 88 0.333067 1 Lu fxyy
90 0.333067 1 Lu fxzz 75 -0.310676 1 Lu fxxx
85 -0.220384 1 Lu fxxx 98 0.121025 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152144D-01
MO Center= 1.6D+00, 6.2D-10, 6.2D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432126 2 F px 130 0.357006 2 F px
122 0.295388 2 F px 53 -0.152640 1 Lu dxx
68 -0.129489 1 Lu fxyy 70 -0.129489 1 Lu fxzz
23 0.116426 1 Lu px 8 0.110717 1 Lu s
9 -0.096566 1 Lu s 5 -0.090710 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021736D-01
MO Center= 1.6D+00, 4.1D-11, 3.4D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.307334 2 F pz 127 0.305493 2 F py
132 -0.281643 2 F pz 131 0.279956 2 F py
124 -0.211487 2 F pz 123 0.210220 2 F py
55 -0.129665 1 Lu dxz 54 0.128888 1 Lu dxy
67 0.099613 1 Lu fxxz 66 -0.099016 1 Lu fxxy
Vector 25 Occ=1.000000D+00 E=-7.021736D-01
MO Center= 1.6D+00, -4.1D-10, -4.0D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307334 2 F py 128 0.305493 2 F pz
131 0.281643 2 F py 132 0.279956 2 F pz
123 0.211487 2 F py 124 0.210220 2 F pz
54 0.129665 1 Lu dxy 55 0.128888 1 Lu dxz
66 -0.099613 1 Lu fxxy 67 -0.099016 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.563872D-01
MO Center= -2.8D-01, -4.8D-09, -4.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.726897 1 Lu s 8 -1.394817 1 Lu s
7 -0.926892 1 Lu s 133 -0.869522 2 F s
26 -0.712818 1 Lu px 6 0.626108 1 Lu s
29 0.550122 1 Lu px 50 0.432367 1 Lu dyy
52 0.432367 1 Lu dzz 98 0.323465 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629522D-01
MO Center= -1.2D-01, -1.0D-08, -1.0D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588992 1 Lu dyy 58 -0.588992 1 Lu dzz
50 0.284213 1 Lu dyy 52 -0.284213 1 Lu dzz
62 0.248274 1 Lu dyy 64 -0.248274 1 Lu dzz
38 -0.189167 1 Lu dyy 40 0.189167 1 Lu dzz
108 -0.085269 1 Lu gxxyy 110 0.085269 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629410D-01
MO Center= -1.2D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177676 1 Lu dyz 51 0.568447 1 Lu dyz
63 0.496884 1 Lu dyz 39 -0.378317 1 Lu dyz
109 -0.170476 1 Lu gxxyz 116 -0.152114 1 Lu gyyyz
118 -0.152114 1 Lu gyzzz 45 0.097462 1 Lu dyz
99 -0.059265 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316621D-01
MO Center= -1.0D+00, -2.3D-07, -2.3D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.932185 1 Lu px 29 0.777464 1 Lu px
95 -0.550266 1 Lu fxxx 98 -0.546007 1 Lu fxyy
100 -0.546007 1 Lu fxzz 133 -0.408101 2 F s
53 -0.400245 1 Lu dxx 85 -0.314776 1 Lu fxxx
88 -0.314899 1 Lu fxyy 90 -0.314899 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310793D-01
MO Center= -6.4D-01, 2.3D-07, 2.3D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.856799 1 Lu py 28 0.858651 1 Lu pz
54 -0.668814 1 Lu dxy 55 -0.670260 1 Lu dxz
101 -0.404504 1 Lu fyyy 102 -0.405367 1 Lu fyyz
103 -0.404492 1 Lu fyzz 104 -0.405378 1 Lu fzzz
96 -0.388067 1 Lu fxxy 97 -0.388905 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310793D-01
MO Center= -6.4D-01, 4.0D-09, 6.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.858651 1 Lu py 28 -0.856799 1 Lu pz
54 -0.670260 1 Lu dxy 55 0.668814 1 Lu dxz
101 -0.405378 1 Lu fyyy 102 0.404492 1 Lu fyyz
103 -0.405367 1 Lu fyzz 104 0.404504 1 Lu fzzz
96 -0.388905 1 Lu fxxy 97 0.388067 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847449D-01
MO Center= 4.7D-01, 1.7D-08, 1.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.555098 1 Lu dxy 61 0.546767 1 Lu dxz
30 0.502840 1 Lu py 31 0.495294 1 Lu pz
27 0.482855 1 Lu py 28 0.475609 1 Lu pz
54 0.368988 1 Lu dxy 55 0.363451 1 Lu dxz
96 -0.332699 1 Lu fxxy 97 -0.327706 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.847449D-01
MO Center= 4.7D-01, 3.2D-09, 3.6D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.555098 1 Lu dxz 60 0.546767 1 Lu dxy
31 -0.502840 1 Lu pz 30 0.495294 1 Lu py
28 -0.482855 1 Lu pz 27 0.475609 1 Lu py
55 -0.368988 1 Lu dxz 54 0.363451 1 Lu dxy
97 0.332699 1 Lu fxxz 96 -0.327706 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.682080D-02
MO Center= 1.7D+00, -3.4D-09, -3.6D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574826 1 Lu s 133 -1.440828 2 F s
29 0.928863 1 Lu px 9 0.802734 1 Lu s
32 0.716685 1 Lu px 62 -0.528748 1 Lu dyy
64 -0.528748 1 Lu dzz 56 -0.440613 1 Lu dyy
58 -0.440613 1 Lu dzz 59 0.408450 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.024968D-03
MO Center= -2.3D+00, -4.5D-08, -4.9D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667261 1 Lu s 62 -1.373851 1 Lu dyy
64 -1.373851 1 Lu dzz 9 1.278294 1 Lu s
59 -1.207544 1 Lu dxx 53 -0.889791 1 Lu dxx
29 0.880856 1 Lu px 32 -0.874190 1 Lu px
56 -0.678138 1 Lu dyy 58 -0.678138 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.073107D-03
MO Center= 3.6D-01, 4.3D-08, 4.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.999026 1 Lu pz 33 0.981991 1 Lu py
31 -0.920047 1 Lu pz 30 -0.904359 1 Lu py
61 0.337352 1 Lu dxz 60 0.331600 1 Lu dxy
55 -0.283948 1 Lu dxz 54 -0.279106 1 Lu dxy
25 0.250464 1 Lu pz 24 0.246194 1 Lu py
Vector 37 Occ=0.000000D+00 E= 1.073107D-03
MO Center= 3.6D-01, -1.5D-09, 1.3D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -0.999026 1 Lu py 34 0.981991 1 Lu pz
30 0.920047 1 Lu py 31 -0.904359 1 Lu pz
60 -0.337352 1 Lu dxy 61 0.331600 1 Lu dxz
54 0.283948 1 Lu dxy 55 -0.279106 1 Lu dxz
24 -0.250464 1 Lu py 25 0.246194 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 2.740020D-02
MO Center= 8.1D-01, -5.2D-09, -5.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671191 1 Lu px 133 -2.902173 2 F s
10 -2.466734 1 Lu s 59 2.159001 1 Lu dxx
9 1.834373 1 Lu s 26 -1.273282 1 Lu px
32 -1.236986 1 Lu px 134 0.845742 2 F px
62 0.665578 1 Lu dyy 64 0.665578 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.197753D-02
MO Center= -5.5D-01, -4.0D-09, -4.2D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.306301 1 Lu py 28 1.311038 1 Lu pz
60 -1.265995 1 Lu dxy 61 -1.270585 1 Lu dxz
30 -0.698121 1 Lu py 31 -0.700652 1 Lu pz
54 0.578082 1 Lu dxy 55 0.580178 1 Lu dxz
101 -0.569928 1 Lu fyyy 102 -0.572047 1 Lu fyyz
Vector 40 Occ=0.000000D+00 E= 7.197753D-02
MO Center= -5.5D-01, -1.1D-08, -1.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.311038 1 Lu py 28 -1.306301 1 Lu pz
60 -1.270585 1 Lu dxy 61 1.265995 1 Lu dxz
30 -0.700652 1 Lu py 31 0.698121 1 Lu pz
54 0.580178 1 Lu dxy 55 -0.578082 1 Lu dxz
101 -0.571994 1 Lu fyyy 102 0.569981 1 Lu fyyz
Vector 41 Occ=0.000000D+00 E= 8.314068D-02
MO Center= -1.1D-01, 1.3D-08, 1.3D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827377 1 Lu dyz 57 -0.858595 1 Lu dyz
51 -0.436773 1 Lu dyz 39 0.338356 1 Lu dyz
45 -0.150263 1 Lu dyz 116 -0.065301 1 Lu gyyyz
118 -0.065301 1 Lu gyzzz 109 -0.058924 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323758D-02
MO Center= -1.1D-01, 1.0D-08, 1.0D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913711 1 Lu dyy 64 -0.913711 1 Lu dzz
56 -0.429178 1 Lu dyy 58 0.429178 1 Lu dzz
50 -0.218335 1 Lu dyy 52 0.218335 1 Lu dzz
38 0.169158 1 Lu dyy 40 -0.169158 1 Lu dzz
44 -0.075137 1 Lu dyy 46 0.075137 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886780D-02
MO Center= 1.4D-01, -3.9D-09, -3.9D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.436370 1 Lu s 133 -2.131362 2 F s
59 1.393204 1 Lu dxx 134 1.236366 2 F px
29 1.133699 1 Lu px 26 0.939459 1 Lu px
62 -0.710050 1 Lu dyy 64 -0.710050 1 Lu dzz
53 -0.611432 1 Lu dxx 95 -0.374950 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415935D-01
MO Center= 6.1D-01, 1.6D-09, 1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890199 1 Lu s 59 -2.733883 1 Lu dxx
10 1.914450 1 Lu s 62 -1.414274 1 Lu dyy
64 -1.414274 1 Lu dzz 133 1.403602 2 F s
134 1.329938 2 F px 32 -0.890704 1 Lu px
26 0.885402 1 Lu px 56 -0.833894 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702650D-01
MO Center= 1.5D+00, -1.1D-09, -1.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.573202 2 F py 136 1.577069 2 F pz
60 -1.432931 1 Lu dxy 61 -1.436453 1 Lu dxz
30 -0.607585 1 Lu py 31 -0.609079 1 Lu pz
131 -0.389670 2 F py 132 -0.390628 2 F pz
27 0.254466 1 Lu py 28 0.255091 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.702650D-01
MO Center= 1.5D+00, -1.1D-10, 3.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.577069 2 F py 136 1.573202 2 F pz
60 1.436453 1 Lu dxy 61 -1.432931 1 Lu dxz
30 0.609079 1 Lu py 31 -0.607585 1 Lu pz
131 0.390628 2 F py 132 -0.389670 2 F pz
27 -0.255091 1 Lu py 28 0.254466 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.903954D-01
MO Center= 6.7D-01, -9.9D-10, -1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.212006 1 Lu s 9 2.676640 1 Lu s
62 -2.629143 1 Lu dyy 64 -2.629143 1 Lu dzz
59 -2.268418 1 Lu dxx 134 -1.537251 2 F px
133 1.229234 2 F s 56 -1.095661 1 Lu dyy
58 -1.095661 1 Lu dzz 53 -0.945158 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129459D-01
MO Center= 1.0D+00, 1.1D-09, 1.1D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210783 2 F s 9 -11.532883 1 Lu s
29 -6.949653 1 Lu px 134 -4.597971 2 F px
129 -3.231176 2 F s 59 -2.263200 1 Lu dxx
26 -1.659689 1 Lu px 62 1.428151 1 Lu dyy
64 1.428151 1 Lu dzz 56 1.021672 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816320D-01
MO Center= -2.4D-01, 4.5D-09, 4.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.045604 1 Lu pz 27 6.009661 1 Lu py
97 -2.368319 1 Lu fxxz 96 -2.354239 1 Lu fxxy
31 -2.317990 1 Lu pz 102 -2.321971 1 Lu fyyz
104 -2.321764 1 Lu fzzz 30 -2.304209 1 Lu py
101 -2.307960 1 Lu fyyy 103 -2.308166 1 Lu fyzz
Vector 50 Occ=0.000000D+00 E= 3.816320D-01
MO Center= -2.4D-01, 1.5D-09, 1.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.045604 1 Lu py 28 -6.009661 1 Lu pz
96 -2.368319 1 Lu fxxy 97 2.354239 1 Lu fxxz
30 -2.317990 1 Lu py 101 -2.321764 1 Lu fyyy
103 -2.321971 1 Lu fyzz 31 2.304209 1 Lu pz
102 2.308166 1 Lu fyyz 104 2.307960 1 Lu fzzz
Vector 51 Occ=0.000000D+00 E= 4.308631D-01
MO Center= -2.7D-01, 6.8D-09, 6.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794601 1 Lu px 29 -4.884408 1 Lu px
95 -3.894815 1 Lu fxxx 98 -3.704418 1 Lu fxyy
100 -3.704418 1 Lu fxzz 133 3.233218 2 F s
88 -1.508492 1 Lu fxyy 90 -1.508492 1 Lu fxzz
85 -1.480420 1 Lu fxxx 59 -1.305458 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491932D-01
MO Center= -2.4D-01, 1.6D-09, 1.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419215 1 Lu s 53 -4.525192 1 Lu dxx
56 -4.468503 1 Lu dyy 58 -4.468503 1 Lu dzz
59 -4.305791 1 Lu dxx 62 -4.165463 1 Lu dyy
64 -4.165463 1 Lu dzz 10 3.920916 1 Lu s
47 -1.210273 1 Lu dxx 50 -1.180936 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 7.152960D-01
MO Center= -1.5D-01, -5.6D-11, -2.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652027 1 Lu dyy 58 -1.652027 1 Lu dzz
108 -0.822195 1 Lu gxxyy 110 0.822195 1 Lu gxxzz
115 -0.820889 1 Lu gyyyy 119 0.820889 1 Lu gzzzz
62 -0.634891 1 Lu dyy 64 0.634891 1 Lu dzz
44 -0.296663 1 Lu dyy 46 0.296663 1 Lu dzz
Vector 54 Occ=0.000000D+00 E= 7.153251D-01
MO Center= -1.5D-01, -3.1D-09, -3.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.303789 1 Lu dyz 109 -1.644292 1 Lu gxxyz
116 -1.641468 1 Lu gyyyz 118 -1.641468 1 Lu gyzzz
63 -1.269610 1 Lu dyz 45 -0.593222 1 Lu dyz
39 0.574406 1 Lu dyz 99 -0.489923 1 Lu fxyz
51 -0.398358 1 Lu dyz 69 0.096463 1 Lu fxyz
Vector 55 Occ=0.000000D+00 E= 7.605072D-01
MO Center= -2.7D-01, 4.0D-11, 6.4D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.473284 1 Lu s 53 2.303633 1 Lu dxx
26 1.644275 1 Lu px 56 -1.328502 1 Lu dyy
58 -1.328502 1 Lu dzz 129 -1.143299 2 F s
59 -1.041202 1 Lu dxx 23 -0.960107 1 Lu px
117 0.919452 1 Lu gyyzz 134 0.885314 2 F px
Vector 56 Occ=0.000000D+00 E= 7.675923D-01
MO Center= -3.1D-01, -3.3D-09, -3.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342792 1 Lu dxy 55 2.342542 1 Lu dxz
106 -1.127383 1 Lu gxxxy 107 -1.127263 1 Lu gxxxz
111 -1.114522 1 Lu gxyyy 112 -1.114536 1 Lu gxyyz
113 -1.114655 1 Lu gxyzz 114 -1.114403 1 Lu gxzzz
60 -1.055903 1 Lu dxy 61 -1.055790 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 7.675923D-01
MO Center= -3.1D-01, -8.7D-11, -1.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.342542 1 Lu dxy 55 -2.342792 1 Lu dxz
106 -1.127263 1 Lu gxxxy 107 1.127383 1 Lu gxxxz
111 -1.114403 1 Lu gxyyy 112 1.114655 1 Lu gxyyz
113 -1.114536 1 Lu gxyzz 114 1.114522 1 Lu gxzzz
60 -1.055790 1 Lu dxy 61 1.055903 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 7.974906D-01
MO Center= -1.2D-01, -1.2D-09, -1.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.917490 1 Lu fyzz 102 1.630379 1 Lu fyyz
101 -0.639834 1 Lu fyyy 104 -0.544030 1 Lu fzzz
73 -0.394626 1 Lu fyzz 72 -0.335538 1 Lu fyyz
93 -0.298458 1 Lu fyzz 92 -0.253769 1 Lu fyyz
71 0.131464 1 Lu fyyy 74 0.111780 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 7.974906D-01
MO Center= -1.2D-01, -1.1D-09, -1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.917490 1 Lu fyyz 103 -1.630379 1 Lu fyzz
104 -0.639834 1 Lu fzzz 101 0.544030 1 Lu fyyy
72 -0.394626 1 Lu fyyz 73 0.335538 1 Lu fyzz
92 -0.298458 1 Lu fyyz 93 0.253769 1 Lu fyzz
74 0.131464 1 Lu fzzz 71 -0.111780 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 8.078444D-01
MO Center= -4.3D-02, 1.7D-09, 1.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.019801 1 Lu fxyy 100 -2.019801 1 Lu fxzz
68 -0.417260 1 Lu fxyy 70 0.417260 1 Lu fxzz
88 -0.307099 1 Lu fxyy 90 0.307099 1 Lu fxzz
56 0.193055 1 Lu dyy 58 -0.193055 1 Lu dzz
108 -0.100057 1 Lu gxxyy 110 0.100057 1 Lu gxxzz
Vector 61 Occ=0.000000D+00 E= 8.079554D-01
MO Center= -4.2D-02, 7.1D-10, 7.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.039196 1 Lu fxyz 69 -0.834518 1 Lu fxyz
89 -0.613888 1 Lu fxyz 57 0.388089 1 Lu dyz
109 -0.201229 1 Lu gxxyz 116 -0.176392 1 Lu gyyyz
118 -0.176392 1 Lu gyzzz 63 -0.147973 1 Lu dyz
147 0.137778 2 F dyz 79 -0.091837 1 Lu fxyz
Vector 62 Occ=0.000000D+00 E= 8.517474D-01
MO Center= 2.1D-01, 2.0D-09, 1.9D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.872145 1 Lu fxxy 97 1.822851 1 Lu fxxz
27 -0.393139 1 Lu py 28 -0.382788 1 Lu pz
66 -0.361096 1 Lu fxxy 67 -0.351588 1 Lu fxxz
54 0.348581 1 Lu dxy 55 0.339402 1 Lu dxz
135 -0.304687 2 F py 136 -0.296664 2 F pz
Vector 63 Occ=0.000000D+00 E= 8.517474D-01
MO Center= 2.1D-01, -4.0D-11, -3.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.872145 1 Lu fxxz 96 1.822851 1 Lu fxxy
28 0.393139 1 Lu pz 27 -0.382788 1 Lu py
67 0.361096 1 Lu fxxz 66 -0.351588 1 Lu fxxy
55 -0.348581 1 Lu dxz 54 0.339402 1 Lu dxy
136 0.304687 2 F pz 135 -0.296664 2 F py
Vector 64 Occ=0.000000D+00 E= 1.167426D+00
MO Center= 1.4D+00, 1.1D-09, 1.1D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.563759 2 F s 9 -4.519260 1 Lu s
95 -3.147337 1 Lu fxxx 29 -3.083381 1 Lu px
129 -2.943401 2 F s 26 2.857385 1 Lu px
23 2.371749 1 Lu px 130 -1.498762 2 F px
88 -1.457617 1 Lu fxyy 90 -1.457617 1 Lu fxzz
Vector 65 Occ=0.000000D+00 E= 1.260504D+00
MO Center= 9.9D-01, 5.0D-08, 4.9D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.162581 1 Lu s 26 4.321133 1 Lu px
98 -3.317208 1 Lu fxyy 100 -3.317208 1 Lu fxzz
133 -2.802803 2 F s 95 -2.051852 1 Lu fxxx
134 1.830488 2 F px 56 -1.464717 1 Lu dyy
58 -1.464717 1 Lu dzz 23 1.406038 1 Lu px
Vector 66 Occ=0.000000D+00 E= 1.263511D+00
MO Center= 4.1D-01, 4.2D-10, -6.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -8.217317 1 Lu pz 27 7.781976 1 Lu py
97 5.238553 1 Lu fxxz 96 -4.961023 1 Lu fxxy
102 4.939507 1 Lu fyyz 104 4.939418 1 Lu fzzz
101 -4.677735 1 Lu fyyy 103 -4.677820 1 Lu fyzz
25 -3.273262 1 Lu pz 24 3.099850 1 Lu py
Vector 67 Occ=0.000000D+00 E= 1.263511D+00
MO Center= 4.1D-01, -2.5D-08, -2.3D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.217318 1 Lu py 28 7.781977 1 Lu pz
96 -5.238553 1 Lu fxxy 97 -4.961023 1 Lu fxxz
101 -4.939419 1 Lu fyyy 103 -4.939508 1 Lu fyzz
102 -4.677821 1 Lu fyyz 104 -4.677736 1 Lu fzzz
24 3.273262 1 Lu py 25 3.099850 1 Lu pz
Vector 68 Occ=0.000000D+00 E= 1.275268D+00
MO Center= 1.2D+00, -1.0D-07, -1.0D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.529783 1 Lu py 28 5.508094 1 Lu pz
101 -3.355265 1 Lu fyyy 102 -3.342092 1 Lu fyyz
103 -3.355252 1 Lu fyzz 104 -3.342105 1 Lu fzzz
96 -2.646304 1 Lu fxxy 97 -2.635925 1 Lu fxxz
24 1.881277 1 Lu py 25 1.873898 1 Lu pz
Vector 69 Occ=0.000000D+00 E= 1.275268D+00
MO Center= 1.2D+00, 9.4D-10, -1.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.508096 1 Lu py 28 -5.529784 1 Lu pz
101 -3.342105 1 Lu fyyy 102 3.355253 1 Lu fyyz
103 -3.342093 1 Lu fyzz 104 3.355265 1 Lu fzzz
96 -2.635926 1 Lu fxxy 97 2.646305 1 Lu fxxz
24 1.873899 1 Lu py 25 -1.881277 1 Lu pz
Vector 70 Occ=0.000000D+00 E= 1.277662D+00
MO Center= 5.3D-01, 7.7D-08, 7.7D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.533960 1 Lu px 95 -6.699820 1 Lu fxxx
98 -6.271860 1 Lu fxyy 100 -6.271860 1 Lu fxzz
23 4.386254 1 Lu px 133 -4.123744 2 F s
129 3.849158 2 F s 88 -3.142924 1 Lu fxyy
90 -3.142924 1 Lu fxzz 85 -3.117055 1 Lu fxxx
Vector 71 Occ=0.000000D+00 E= 1.416628D+00
MO Center= 8.1D-01, 7.0D-10, 7.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.505577 1 Lu px 129 -7.755775 2 F s
133 6.976361 2 F s 98 -6.117503 1 Lu fxyy
100 -6.117503 1 Lu fxzz 29 -4.593629 1 Lu px
95 -3.743709 1 Lu fxxx 130 2.395889 2 F px
134 -2.346587 2 F px 59 -2.265652 1 Lu dxx
Vector 72 Occ=0.000000D+00 E= 1.597946D+00
MO Center= -7.6D-02, 2.6D-10, 2.6D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.234103 1 Lu s 8 11.675919 1 Lu s
7 7.974308 1 Lu s 6 -7.782504 1 Lu s
50 -6.437888 1 Lu dyy 52 -6.437888 1 Lu dzz
53 -6.409106 1 Lu dxx 47 -6.361523 1 Lu dxx
56 -5.274098 1 Lu dyy 58 -5.274098 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 1.854853D+00
MO Center= 1.5D+00, -1.1D-10, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.742833 1 Lu gxxyz 147 1.649261 2 F dyz
99 -0.488996 1 Lu fxyz 116 -0.250169 1 Lu gyyyz
118 -0.250169 1 Lu gyzzz 69 0.153728 1 Lu fxyz
57 -0.148094 1 Lu dyz 89 -0.133634 1 Lu fxyz
79 0.065916 1 Lu fxyz 51 0.042606 1 Lu dyz
Vector 74 Occ=0.000000D+00 E= 1.854856D+00
MO Center= 1.5D+00, -3.2D-11, -3.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.871297 1 Lu gxxyy 110 -0.871297 1 Lu gxxzz
146 0.824643 2 F dyy 148 -0.824643 2 F dzz
98 -0.244459 1 Lu fxyy 100 0.244459 1 Lu fxzz
115 -0.125029 1 Lu gyyyy 119 0.125029 1 Lu gzzzz
68 0.076865 1 Lu fxyy 70 -0.076865 1 Lu fxzz
Vector 75 Occ=0.000000D+00 E= 1.924162D+00
MO Center= 8.5D-01, 3.5D-10, 3.6D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.548718 1 Lu gxxxz 106 1.521920 1 Lu gxxxy
145 -0.978858 2 F dxz 144 -0.961921 2 F dxy
97 -0.630046 1 Lu fxxz 96 -0.619144 1 Lu fxxy
55 -0.562099 1 Lu dxz 54 -0.552373 1 Lu dxy
112 -0.519377 1 Lu gxyyz 114 -0.519722 1 Lu gxzzz
Vector 76 Occ=0.000000D+00 E= 1.924162D+00
MO Center= 8.5D-01, -4.3D-12, -8.6D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.548718 1 Lu gxxxy 107 -1.521920 1 Lu gxxxz
144 -0.978858 2 F dxy 145 0.961921 2 F dxz
96 -0.630046 1 Lu fxxy 97 0.619144 1 Lu fxxz
54 -0.562099 1 Lu dxy 55 0.552373 1 Lu dxz
111 -0.519722 1 Lu gxyyy 113 -0.519377 1 Lu gxyzz
Vector 77 Occ=0.000000D+00 E= 2.263681D+00
MO Center= 4.1D-01, 1.1D-10, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.812444 1 Lu px 95 -2.908898 1 Lu fxxx
8 -2.655927 1 Lu s 26 2.613391 1 Lu px
9 -2.297679 1 Lu s 88 -2.222133 1 Lu fxyy
90 -2.222133 1 Lu fxzz 108 -2.116861 1 Lu gxxyy
110 -2.116861 1 Lu gxxzz 98 -1.936734 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.320486D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.409786 1 Lu gyyzz 115 -0.753146 1 Lu gyyyy
119 -0.753146 1 Lu gzzzz 8 0.219555 1 Lu s
7 -0.216670 1 Lu s 6 0.049565 1 Lu s
47 -0.030479 1 Lu dxx 50 -0.029873 1 Lu dyy
52 -0.029873 1 Lu dzz 108 -0.028295 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.320558D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.325952D+00
MO Center= -1.1D-01, 1.2D-10, 1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.824021 1 Lu gxyyz 113 -4.011604 1 Lu gxyzz
114 -1.608793 1 Lu gxzzz 111 1.337855 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.325952D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.824021 1 Lu gxyzz 112 4.011604 1 Lu gxyyz
111 -1.608793 1 Lu gxyyy 114 -1.337855 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.379764D+00
MO Center= 5.9D-02, 1.2D-10, 1.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.553963 1 Lu gxxyz 116 -1.022874 1 Lu gyyyz
118 -1.022874 1 Lu gyzzz 147 -0.522702 2 F dyz
99 0.121505 1 Lu fxyz 89 0.102821 1 Lu fxyz
51 -0.076910 1 Lu dyz 69 -0.063624 1 Lu fxyz
79 -0.033221 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.379847D+00
MO Center= 5.9D-02, 8.6D-11, 8.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.277480 1 Lu gxxyy 110 -3.277480 1 Lu gxxzz
115 -0.510980 1 Lu gyyyy 119 0.510980 1 Lu gzzzz
146 -0.261318 2 F dyy 148 0.261318 2 F dzz
98 0.060896 1 Lu fxyy 100 -0.060896 1 Lu fxzz
88 0.051081 1 Lu fxyy 90 -0.051081 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.713117D+00
MO Center= 3.4D-01, 2.3D-09, 2.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.832684 1 Lu gxyyz 114 2.831962 1 Lu gxzzz
111 2.807183 1 Lu gxyyy 113 2.807899 1 Lu gxyzz
55 -1.294456 1 Lu dxz 54 -1.283130 1 Lu dxy
49 -1.164030 1 Lu dxz 48 -1.153845 1 Lu dxy
145 -0.718997 2 F dxz 144 -0.712706 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.713117D+00
MO Center= 3.4D-01, 3.1D-10, 2.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.831962 1 Lu gxyyy 113 2.832684 1 Lu gxyzz
112 -2.807899 1 Lu gxyyz 114 -2.807183 1 Lu gxzzz
54 -1.294456 1 Lu dxy 55 1.283130 1 Lu dxz
48 -1.164030 1 Lu dxy 49 1.153845 1 Lu dxz
144 -0.718997 2 F dxy 145 0.712706 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.720595D+00
MO Center= 1.1D-02, -1.0D-09, -1.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.009599 1 Lu gxxyy 110 3.009599 1 Lu gxxzz
23 2.673473 1 Lu px 53 -2.500931 1 Lu dxx
117 -2.424408 1 Lu gyyzz 129 1.736007 2 F s
47 -1.621839 1 Lu dxx 105 1.356841 1 Lu gxxxx
115 -1.212187 1 Lu gyyyy 119 -1.212187 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.732101D+00
MO Center= -1.1D-01, -2.2D-11, -2.7D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.183396 1 Lu gyyyy 119 -2.183396 1 Lu gzzzz
108 2.119297 1 Lu gxxyy 110 -2.119297 1 Lu gxxzz
50 -1.920134 1 Lu dyy 52 1.920134 1 Lu dzz
56 -1.307473 1 Lu dyy 58 1.307473 1 Lu dzz
38 0.356931 1 Lu dyy 40 -0.356931 1 Lu dzz
Vector 88 Occ=0.000000D+00 E= 2.732209D+00
MO Center= -1.1D-01, -4.7D-10, -4.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.366654 1 Lu gyyyz 118 4.366654 1 Lu gyzzz
109 4.239752 1 Lu gxxyz 51 -3.840248 1 Lu dyz
57 -2.615027 1 Lu dyz 39 0.713850 1 Lu dyz
63 0.578584 1 Lu dyz 45 0.191825 1 Lu dyz
89 -0.054903 1 Lu fxyz 147 0.049961 2 F dyz
Vector 89 Occ=0.000000D+00 E= 2.782420D+00
MO Center= 1.1D-01, -4.7D-10, -4.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.473829 1 Lu gxxxy 107 3.436208 1 Lu gxxxz
48 -2.446818 1 Lu dxy 49 -2.420320 1 Lu dxz
111 2.191924 1 Lu gxyyy 113 2.192309 1 Lu gxyzz
112 2.168567 1 Lu gxyyz 114 2.168186 1 Lu gxzzz
54 -1.515207 1 Lu dxy 55 -1.498798 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.782420D+00
MO Center= 1.1D-01, -1.2D-11, -2.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.473829 1 Lu gxxxz 106 3.436208 1 Lu gxxxy
49 2.446818 1 Lu dxz 48 -2.420320 1 Lu dxy
112 -2.192309 1 Lu gxyyz 114 -2.191924 1 Lu gxzzz
111 2.168186 1 Lu gxyyy 113 2.168567 1 Lu gxyzz
55 1.515207 1 Lu dxz 54 -1.498798 1 Lu dxy
Vector 91 Occ=0.000000D+00 E= 3.244890D+00
MO Center= -1.2D-01, 1.2D-09, 1.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.913634 1 Lu pz 24 13.633388 1 Lu py
28 8.849459 1 Lu pz 27 8.671215 1 Lu py
87 -7.376267 1 Lu fxxz 86 -7.227696 1 Lu fxxy
92 -7.201467 1 Lu fyyz 94 -7.201702 1 Lu fzzz
102 -7.190079 1 Lu fyyz 104 -7.189932 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.244890D+00
MO Center= -1.2D-01, -3.9D-12, -1.4D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.913634 1 Lu py 25 -13.633388 1 Lu pz
27 8.849459 1 Lu py 28 -8.671215 1 Lu pz
86 -7.376267 1 Lu fxxy 87 7.227696 1 Lu fxxz
91 -7.201702 1 Lu fyyy 93 -7.201467 1 Lu fyzz
101 -7.189932 1 Lu fyyy 103 -7.190079 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.320276D+00
MO Center= -1.8D-01, -8.0D-10, -8.1D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 19.221041 1 Lu px 26 13.075162 1 Lu px
98 -10.339172 1 Lu fxyy 100 -10.339172 1 Lu fxzz
95 -10.218112 1 Lu fxxx 85 -10.005595 1 Lu fxxx
88 -9.990690 1 Lu fxyy 90 -9.990690 1 Lu fxzz
75 -3.282320 1 Lu fxxx 78 -3.285452 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.422864D+00
MO Center= 8.7D-01, 1.7D-09, 1.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.549730 2 F s 9 3.590562 1 Lu s
133 -3.159024 2 F s 8 2.171230 1 Lu s
105 -1.893552 1 Lu gxxxx 50 -1.801004 1 Lu dyy
52 -1.801004 1 Lu dzz 130 -1.794747 2 F px
23 1.776525 1 Lu px 95 -1.755211 1 Lu fxxx
Vector 95 Occ=0.000000D+00 E= 3.482201D+00
MO Center= -1.1D-01, -1.9D-10, -1.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.664177 1 Lu fyzz 92 1.817924 1 Lu fyyz
103 -1.346383 1 Lu fyzz 102 -0.918716 1 Lu fyyz
91 -0.886314 1 Lu fyyy 73 -0.814439 1 Lu fyzz
94 -0.604784 1 Lu fzzz 83 -0.567465 1 Lu fyzz
72 -0.555740 1 Lu fyyz 101 0.449961 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.482201D+00
MO Center= -1.1D-01, -2.5D-10, -2.9D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.664177 1 Lu fyyz 93 -1.817924 1 Lu fyzz
102 -1.346383 1 Lu fyyz 103 0.918716 1 Lu fyzz
94 -0.886314 1 Lu fzzz 72 -0.814439 1 Lu fyyz
91 0.604784 1 Lu fyyy 82 -0.567465 1 Lu fyyz
73 0.555740 1 Lu fyzz 104 0.449961 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.504296D+00
MO Center= -1.1D-01, -3.7D-10, -3.6D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.263637 1 Lu fxyz 99 -2.708243 1 Lu fxyz
69 -1.605155 1 Lu fxyz 79 -1.114218 1 Lu fxyz
147 0.141240 2 F dyz 116 0.073006 1 Lu gyyyz
118 0.073006 1 Lu gyzzz 57 -0.053326 1 Lu dyz
109 -0.043671 1 Lu gxxyz 51 -0.037674 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.504301D+00
MO Center= -1.1D-01, 6.5D-11, 6.5D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631791 1 Lu fxyy 90 -2.631791 1 Lu fxzz
98 -1.354018 1 Lu fxyy 100 1.354018 1 Lu fxzz
68 -0.802607 1 Lu fxyy 70 0.802607 1 Lu fxzz
78 -0.557084 1 Lu fxyy 80 0.557084 1 Lu fxzz
146 0.070603 2 F dyy 148 -0.070603 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.664327D+00
MO Center= -5.7D-02, -1.5D-09, -1.5D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.036741 1 Lu fxxy 87 2.040966 1 Lu fxxz
96 -1.813159 1 Lu fxxy 97 -1.816920 1 Lu fxxz
91 -0.924347 1 Lu fyyy 92 -0.926146 1 Lu fyyz
93 -0.924229 1 Lu fyzz 94 -0.926265 1 Lu fzzz
24 0.738235 1 Lu py 25 0.739766 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.664327D+00
MO Center= -5.7D-02, -6.0D-12, -3.2D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.040966 1 Lu fxxy 87 -2.036741 1 Lu fxxz
96 -1.816920 1 Lu fxxy 97 1.813159 1 Lu fxxz
91 -0.926265 1 Lu fyyy 92 0.924229 1 Lu fyyz
93 -0.926146 1 Lu fyzz 94 0.924347 1 Lu fzzz
24 0.739766 1 Lu py 25 -0.738235 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 3.975111D+00
MO Center= 5.3D-01, 1.2D-10, 1.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 11.160046 1 Lu s 7 7.754168 1 Lu s
129 6.651556 2 F s 6 -6.551833 1 Lu s
47 -5.327399 1 Lu dxx 50 -5.306027 1 Lu dyy
52 -5.306027 1 Lu dzz 9 4.797110 1 Lu s
133 -3.499245 2 F s 26 -3.478807 1 Lu px
Vector 102 Occ=0.000000D+00 E= 3.980868D+00
MO Center= 6.2D-01, -3.4D-10, -3.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 23.397679 1 Lu s 7 16.282107 1 Lu s
6 -13.736704 1 Lu s 50 -11.305961 1 Lu dyy
52 -11.305961 1 Lu dzz 47 -11.059744 1 Lu dxx
9 5.692868 1 Lu s 41 -5.530724 1 Lu dxx
44 -5.531687 1 Lu dyy 46 -5.531687 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.098418D+00
MO Center= 6.7D-01, -7.1D-10, -7.0D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 18.009832 1 Lu s 7 12.818677 1 Lu s
6 -10.669304 1 Lu s 47 -9.131445 1 Lu dxx
50 -8.380330 1 Lu dyy 52 -8.380330 1 Lu dzz
9 5.507882 1 Lu s 41 -4.344578 1 Lu dxx
44 -4.293142 1 Lu dyy 46 -4.293142 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.280863D+00
MO Center= 1.7D+00, 2.7D-11, 4.0D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.102594 2 F pz 127 1.050814 2 F py
124 0.910891 2 F pz 123 -0.868114 2 F py
132 0.698317 2 F pz 131 -0.665523 2 F py
25 0.586617 1 Lu pz 24 -0.559069 1 Lu py
22 0.438305 1 Lu pz 49 0.426839 1 Lu dxz
Vector 105 Occ=0.000000D+00 E= 6.280863D+00
MO Center= 1.7D+00, 3.5D-10, 3.4D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.102594 2 F py 128 1.050814 2 F pz
123 -0.910891 2 F py 124 -0.868114 2 F pz
131 -0.698317 2 F py 132 -0.665523 2 F pz
24 -0.586617 1 Lu py 25 -0.559069 1 Lu pz
21 -0.438305 1 Lu py 48 -0.426839 1 Lu dxy
Vector 106 Occ=0.000000D+00 E= 6.427329D+00
MO Center= 1.2D+00, 2.1D-09, 2.1D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 10.226882 1 Lu px 88 -6.775694 1 Lu fxyy
90 -6.775694 1 Lu fxzz 85 -6.395873 1 Lu fxxx
20 5.110243 1 Lu px 26 4.344807 1 Lu px
95 -3.942767 1 Lu fxxx 98 -3.448909 1 Lu fxyy
100 -3.448909 1 Lu fxzz 75 -2.565467 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.767186D+00
MO Center= -1.1D-01, 1.4D-09, 1.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.157560 1 Lu pz 24 18.313348 1 Lu py
87 -12.569462 1 Lu fxxz 92 -12.582509 1 Lu fyyz
94 -12.582538 1 Lu fzzz 86 -12.015566 1 Lu fxxy
91 -12.028066 1 Lu fyyy 93 -12.028038 1 Lu fyzz
22 10.431533 1 Lu pz 21 9.971849 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.767186D+00
MO Center= -1.1D-01, 7.9D-10, 9.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.157560 1 Lu py 25 -18.313348 1 Lu pz
86 -12.569462 1 Lu fxxy 91 -12.582538 1 Lu fyyy
93 -12.582509 1 Lu fyzz 87 12.015566 1 Lu fxxz
92 12.028038 1 Lu fyyz 94 12.028066 1 Lu fzzz
21 10.431533 1 Lu py 22 -9.971849 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 6.881600D+00
MO Center= -7.2D-02, 3.7D-09, 3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.050007 1 Lu px 85 -16.522198 1 Lu fxxx
88 -16.383807 1 Lu fxyy 90 -16.383807 1 Lu fxzz
20 13.491044 1 Lu px 26 8.898654 1 Lu px
98 -8.340755 1 Lu fxyy 100 -8.340755 1 Lu fxzz
95 -8.054480 1 Lu fxxx 75 -6.388868 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 6.981000D+00
MO Center= -1.1D-01, -2.5D-09, -2.4D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.592841 1 Lu dyz 45 -4.774297 1 Lu dyz
109 -4.758614 1 Lu gxxyz 116 -4.765966 1 Lu gyyyz
118 -4.765966 1 Lu gyzzz 57 1.698630 1 Lu dyz
39 1.542508 1 Lu dyz 63 -0.327959 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 6.981158D+00
MO Center= -1.1D-01, -2.0D-10, -4.1D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.796418 1 Lu dyy 52 -3.796418 1 Lu dzz
44 -2.387144 1 Lu dyy 46 2.387144 1 Lu dzz
108 -2.379191 1 Lu gxxyy 110 2.379191 1 Lu gxxzz
115 -2.382982 1 Lu gyyyy 119 2.382982 1 Lu gzzzz
56 0.849295 1 Lu dyy 58 -0.849295 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.006536D+00
MO Center= -1.1D-01, -5.0D-09, -4.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.424077 1 Lu dxy 49 5.321155 1 Lu dxz
111 -3.435287 1 Lu gxyyy 113 -3.435406 1 Lu gxyzz
42 -3.402379 1 Lu dxy 106 -3.415983 1 Lu gxxxy
112 -3.370219 1 Lu gxyyz 114 -3.370102 1 Lu gxzzz
43 -3.337819 1 Lu dxz 107 -3.351165 1 Lu gxxxz
Vector 113 Occ=0.000000D+00 E= 7.006536D+00
MO Center= -1.1D-01, 1.6D-10, 1.5D-12, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.424077 1 Lu dxz 48 5.321155 1 Lu dxy
112 3.435406 1 Lu gxyyz 114 3.435287 1 Lu gxzzz
43 3.402379 1 Lu dxz 107 3.415983 1 Lu gxxxz
111 -3.370102 1 Lu gxyyy 113 -3.370219 1 Lu gxyzz
42 -3.337819 1 Lu dxy 106 -3.351165 1 Lu gxxxy
Vector 114 Occ=0.000000D+00 E= 7.347630D+00
MO Center= 2.2D-01, 2.1D-09, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.844040 1 Lu dxx 105 -3.255652 1 Lu gxxxx
41 -2.512532 1 Lu dxx 117 2.502588 1 Lu gyyzz
50 -1.786971 1 Lu dyy 52 -1.786971 1 Lu dzz
44 1.405266 1 Lu dyy 46 1.405266 1 Lu dzz
108 -1.261186 1 Lu gxxyy 110 -1.261186 1 Lu gxxzz
Vector 115 Occ=0.000000D+00 E= 8.639344D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 52.983833 1 Lu s 7 37.383028 1 Lu s
6 -31.126808 1 Lu s 47 -20.602091 1 Lu dxx
50 -20.252260 1 Lu dyy 52 -20.252260 1 Lu dzz
44 -14.583658 1 Lu dyy 46 -14.583658 1 Lu dzz
41 -14.417026 1 Lu dxx 9 6.779187 1 Lu s
Vector 116 Occ=0.000000D+00 E= 8.887176D+00
MO Center= 1.7D+00, 1.5D-13, 9.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974653 2 F dyy 142 -0.974653 2 F dzz
146 -0.453105 2 F dyy 148 0.453105 2 F dzz
78 -0.077718 1 Lu fxyy 80 0.077718 1 Lu fxzz
98 0.076329 1 Lu fxyy 100 -0.076329 1 Lu fxzz
108 0.075760 1 Lu gxxyy 110 -0.075760 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 8.887177D+00
MO Center= 1.7D+00, 1.4D-13, 9.6D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949306 2 F dyz 147 -0.906210 2 F dyz
79 -0.155458 1 Lu fxyz 99 0.152661 1 Lu fxyz
109 0.151539 1 Lu gxxyz 69 0.115189 1 Lu fxyz
116 -0.094093 1 Lu gyyyz 118 -0.094093 1 Lu gyzzz
57 0.067643 1 Lu dyz 51 0.048991 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.089985D+00
MO Center= 1.7D+00, 1.0D-11, 1.1D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.412980 2 F dxz 138 1.374800 2 F dxy
145 -0.776777 2 F dxz 144 -0.755788 2 F dxy
107 -0.293736 1 Lu gxxxz 106 -0.285799 1 Lu gxxxy
97 -0.213393 1 Lu fxxz 96 -0.207627 1 Lu fxxy
28 -0.201620 1 Lu pz 27 -0.196172 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.089985D+00
MO Center= 1.7D+00, 6.9D-13, 6.6D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.412980 2 F dxy 139 -1.374800 2 F dxz
144 -0.776777 2 F dxy 145 0.755788 2 F dxz
106 -0.293736 1 Lu gxxxy 107 0.285799 1 Lu gxxxz
96 -0.213393 1 Lu fxxy 97 0.207627 1 Lu fxxz
27 -0.201620 1 Lu py 28 0.196172 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.663233D+00
MO Center= 1.7D+00, -2.4D-12, -2.0D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.313375 1 Lu s 7 2.316637 1 Lu s
129 2.108902 2 F s 6 -1.993930 1 Lu s
26 -1.514922 1 Lu px 50 -1.509539 1 Lu dyy
52 -1.509539 1 Lu dzz 20 -1.463895 1 Lu px
130 -1.253812 2 F px 85 1.242927 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.067771D+01
MO Center= -1.1D-01, -9.9D-11, -1.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.268807 1 Lu fyyz 92 -2.273660 1 Lu fyyz
83 -2.028182 1 Lu fyzz 72 -1.754477 1 Lu fyyz
93 1.410727 1 Lu fyzz 73 1.088593 1 Lu fyzz
84 -1.090395 1 Lu fzzz 94 0.757270 1 Lu fzzz
102 0.718102 1 Lu fyyz 81 0.676552 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.067771D+01
MO Center= -1.1D-01, -6.6D-11, -5.0D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.268807 1 Lu fyzz 93 -2.273660 1 Lu fyzz
82 2.028182 1 Lu fyyz 73 -1.754477 1 Lu fyzz
92 -1.410727 1 Lu fyyz 72 -1.088593 1 Lu fyyz
81 -1.090395 1 Lu fyyy 91 0.757270 1 Lu fyyy
103 0.718102 1 Lu fyzz 84 -0.676552 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.069123D+01
MO Center= -1.1D-01, -4.4D-10, -4.4D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284880 1 Lu fxyz 89 -4.383174 1 Lu fxyz
69 -3.368423 1 Lu fxyz 99 1.400792 1 Lu fxyz
147 -0.071117 2 F dyz 141 0.070059 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.069133D+01
MO Center= -1.1D-01, -2.5D-10, -2.5D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142444 1 Lu fxyy 80 -3.142444 1 Lu fxzz
88 -2.191607 1 Lu fxyy 90 2.191607 1 Lu fxzz
68 -1.684205 1 Lu fxyy 70 1.684205 1 Lu fxzz
98 0.700391 1 Lu fxyy 100 -0.700391 1 Lu fxzz
146 -0.035556 2 F dyy 148 0.035556 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.077301D+01
MO Center= -1.1D-01, -2.2D-10, -2.3D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.825878 1 Lu fxxz 76 2.796072 1 Lu fxxy
87 -2.058266 1 Lu fxxz 86 -2.036556 1 Lu fxxy
67 -1.511187 1 Lu fxxz 66 -1.495248 1 Lu fxxy
97 0.755906 1 Lu fxxz 96 0.747933 1 Lu fxxy
82 -0.732067 1 Lu fyyz 84 -0.731643 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.077301D+01
MO Center= -1.1D-01, -4.3D-11, -4.9D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.825878 1 Lu fxxy 77 -2.796072 1 Lu fxxz
86 -2.058266 1 Lu fxxy 87 2.036556 1 Lu fxxz
66 -1.511187 1 Lu fxxy 67 1.495248 1 Lu fxxz
96 0.755906 1 Lu fxxy 97 -0.747933 1 Lu fxxz
81 -0.731643 1 Lu fyyy 83 -0.732067 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.095843D+01
MO Center= -1.2D-01, -3.5D-10, -3.5D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.486066 1 Lu fxyy 80 2.486066 1 Lu fxzz
88 -2.039348 1 Lu fxyy 90 -2.039348 1 Lu fxzz
75 -1.702497 1 Lu fxxx 68 -1.299818 1 Lu fxyy
70 -1.299818 1 Lu fxzz 98 1.246257 1 Lu fxyy
100 1.246257 1 Lu fxzz 85 1.237648 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.331442D+01
MO Center= -1.1D-01, -6.4D-10, -6.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.558063 1 Lu pz 21 22.369498 1 Lu py
25 16.970224 1 Lu pz 24 16.114032 1 Lu py
87 -13.932351 1 Lu fxxz 92 -13.944301 1 Lu fyyz
94 -13.944459 1 Lu fzzz 86 -13.229428 1 Lu fxxy
91 -13.240925 1 Lu fyyy 93 -13.240775 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.331442D+01
MO Center= -1.1D-01, 1.5D-14, 2.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.558063 1 Lu py 22 -22.369498 1 Lu pz
24 16.970224 1 Lu py 25 -16.114032 1 Lu pz
86 -13.932351 1 Lu fxxy 91 -13.944459 1 Lu fyyy
93 -13.944301 1 Lu fyzz 87 13.229428 1 Lu fxxz
92 13.240775 1 Lu fyyz 94 13.240925 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.335029D+01
MO Center= -1.2D-01, 2.1D-10, 2.1D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.630253 1 Lu px 23 23.741078 1 Lu px
85 -19.482796 1 Lu fxxx 88 -19.439233 1 Lu fxyy
90 -19.439233 1 Lu fxzz 75 -14.007115 1 Lu fxxx
78 -14.030636 1 Lu fxyy 80 -14.030636 1 Lu fxzz
17 -10.971826 1 Lu px 26 6.482473 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.009994D+01
MO Center= -1.1D-01, 5.0D-10, 5.1D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.345044 1 Lu s 7 32.077986 1 Lu s
41 -15.213589 1 Lu dxx 44 -15.234228 1 Lu dyy
46 -15.234228 1 Lu dzz 47 -15.103368 1 Lu dxx
50 -15.055537 1 Lu dyy 52 -15.055537 1 Lu dzz
6 -12.447051 1 Lu s 5 -11.175649 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.282816D+01
MO Center= 1.7D+00, 2.4D-12, 2.4D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.442563 2 F s 129 5.933013 2 F s
133 -3.594369 2 F s 137 -3.375647 2 F dxx
140 -3.375773 2 F dyy 142 -3.375773 2 F dzz
143 -2.811751 2 F dxx 146 -2.807999 2 F dyy
148 -2.807999 2 F dzz 121 -2.131860 2 F s
Vector 133 Occ=0.000000D+00 E= 2.507415D+01
MO Center= -1.1D-01, -8.9D-12, -1.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.221583 1 Lu py 22 -23.414194 1 Lu pz
24 11.615826 1 Lu py 25 -11.228630 1 Lu pz
76 -11.275923 1 Lu fxxy 81 -11.273505 1 Lu fyyy
83 -11.273528 1 Lu fyzz 77 10.900058 1 Lu fxxz
82 10.897742 1 Lu fyyz 84 10.897720 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.507415D+01
MO Center= -1.1D-01, -2.4D-10, -2.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.221583 1 Lu pz 21 23.414194 1 Lu py
25 11.615826 1 Lu pz 24 11.228630 1 Lu py
77 -11.275923 1 Lu fxxz 82 -11.273528 1 Lu fyyz
84 -11.273505 1 Lu fzzz 76 -10.900058 1 Lu fxxy
81 -10.897720 1 Lu fyyy 83 -10.897742 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.511771D+01
MO Center= -1.1D-01, 5.2D-11, 5.2D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.869842 1 Lu px 23 16.409902 1 Lu px
75 -15.761505 1 Lu fxxx 78 -15.775715 1 Lu fxyy
80 -15.775715 1 Lu fxzz 85 -15.048261 1 Lu fxxx
88 -15.020894 1 Lu fxyy 90 -15.020894 1 Lu fxzz
26 4.237257 1 Lu px 98 -4.177713 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.439036D+01
MO Center= -1.1D-01, -9.6D-10, -1.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.055092 1 Lu pz 21 22.175402 1 Lu py
77 -13.560305 1 Lu fxxz 82 -13.559462 1 Lu fyyz
84 -13.559457 1 Lu fzzz 76 -13.042899 1 Lu fxxy
81 -13.042082 1 Lu fyyy 83 -13.042087 1 Lu fyzz
19 12.803865 1 Lu pz 18 12.315321 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.439036D+01
MO Center= -1.1D-01, -8.5D-13, 1.4D-12, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.055092 1 Lu py 22 -22.175402 1 Lu pz
76 -13.560305 1 Lu fxxy 81 -13.559457 1 Lu fyyy
83 -13.559462 1 Lu fyzz 77 13.042899 1 Lu fxxz
82 13.042087 1 Lu fyyz 84 13.042082 1 Lu fzzz
18 12.803865 1 Lu py 19 -12.315321 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.445136D+01
MO Center= -1.1D-01, -8.0D-11, -8.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.183174 1 Lu px 75 -18.910519 1 Lu fxxx
78 -18.916589 1 Lu fxyy 80 -18.916589 1 Lu fxzz
17 17.715642 1 Lu px 65 -17.100639 1 Lu fxxx
68 -17.099237 1 Lu fxyy 70 -17.099237 1 Lu fxzz
23 13.893390 1 Lu px 85 -13.123092 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.094591D+01
MO Center= -1.1D-01, 1.5D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296574 1 Lu s 35 -8.058535 1 Lu dxx
38 -8.058407 1 Lu dyy 40 -8.058407 1 Lu dzz
8 3.420915 1 Lu s 5 2.681158 1 Lu s
2 -2.311420 1 Lu s 7 2.269927 1 Lu s
3 2.079325 1 Lu s 41 -1.833437 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.488711D+01
MO Center= 1.7D+00, 6.1D-14, 5.2D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.170261 2 F s 129 5.017612 2 F s
121 -4.202721 2 F s 133 -3.273937 2 F s
120 2.760920 2 F s 143 -2.152933 2 F dxx
146 -2.145051 2 F dyy 148 -2.145051 2 F dzz
137 -2.088148 2 F dxx 140 -2.089128 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.032719D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.979578 1 Lu s 3 -11.333626 1 Lu s
7 10.727285 1 Lu s 5 -9.129680 1 Lu s
4 8.413580 1 Lu s 6 -7.586158 1 Lu s
2 6.420263 1 Lu s 41 -4.959419 1 Lu dxx
44 -4.966010 1 Lu dyy 46 -4.966010 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, 2.2D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.509944 1 Lu pz 21 9.237816 1 Lu py
16 5.196697 1 Lu pz 15 5.047993 1 Lu py
25 4.103165 1 Lu pz 77 -4.078019 1 Lu fxxz
82 -4.077717 1 Lu fyyz 84 -4.077716 1 Lu fzzz
24 3.985753 1 Lu py 76 -3.961326 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.264355D+02
MO Center= -1.1D-01, -1.2D-13, 9.4D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.509944 1 Lu py 22 -9.237816 1 Lu pz
15 5.196697 1 Lu py 16 -5.047993 1 Lu pz
24 4.103165 1 Lu py 76 -4.078019 1 Lu fxxy
81 -4.077716 1 Lu fyyy 83 -4.077717 1 Lu fyzz
25 -3.985753 1 Lu pz 77 3.961326 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.264598D+02
MO Center= -1.1D-01, -7.5D-11, -7.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.361705 1 Lu px 14 7.241399 1 Lu px
23 5.822918 1 Lu px 75 -5.738827 1 Lu fxxx
78 -5.741646 1 Lu fxyy 80 -5.741646 1 Lu fxzz
85 -5.436791 1 Lu fxxx 88 -5.429626 1 Lu fxyy
90 -5.429626 1 Lu fxzz 11 4.675417 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.540638D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.311859 1 Lu s 3 18.950310 1 Lu s
35 -18.178997 1 Lu dxx 38 -18.178847 1 Lu dyy
40 -18.178847 1 Lu dzz 2 -14.812732 1 Lu s
4 -8.170451 1 Lu s 5 7.901357 1 Lu s
8 6.246043 1 Lu s 7 3.549470 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.387343D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.186661 1 Lu s 35 -86.262128 1 Lu dxx
38 -86.258709 1 Lu dyy 40 -86.258709 1 Lu dzz
8 60.610428 1 Lu s 7 41.487492 1 Lu s
2 -34.741158 1 Lu s 3 32.216388 1 Lu s
41 -27.928779 1 Lu dxx 44 -27.946929 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.726252D+02
MO Center= -1.2D-01, -2.9D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.332284 1 Lu s 35 -66.642432 1 Lu dxx
38 -66.639304 1 Lu dyy 40 -66.639304 1 Lu dzz
8 52.294895 1 Lu s 7 36.647049 1 Lu s
41 -23.700649 1 Lu dxx 44 -23.717275 1 Lu dyy
46 -23.717275 1 Lu dzz 47 -16.135031 1 Lu dxx
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-130470-perm/dft-m06-2x-130470.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 412.8 date: Sun Oct 17 15:33:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188530360979
One electron energy = -2596.272894186627
Coulomb energy = 1226.221386240391
Exchange-Corr. energy = -76.272087520073
Nuclear repulsion energy = 110.135065105330
Numeric. integr. density = 51.000000788320
Total iterative time = 17.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443722D+00
MO Center= 1.3D+00, 8.7D-11, 8.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.532171 2 F s 129 0.426335 2 F s
23 -0.229993 1 Lu px 20 -0.207671 1 Lu px
121 -0.178926 2 F s 14 -0.171327 1 Lu px
120 -0.116621 2 F s 11 -0.083963 1 Lu px
88 -0.060207 1 Lu fxyy 90 -0.060207 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.513248D-01
MO Center= -1.1D-01, 4.7D-10, 4.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218828 1 Lu fyzz 72 1.055644 1 Lu fyyz
83 0.560281 1 Lu fyzz 82 0.485267 1 Lu fyyz
71 -0.406439 1 Lu fyyy 93 0.402108 1 Lu fyzz
74 -0.352022 1 Lu fzzz 92 0.348271 1 Lu fyyz
81 -0.186797 1 Lu fyyy 84 -0.161788 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.513248D-01
MO Center= -1.1D-01, 6.4D-10, 6.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218828 1 Lu fyyz 73 -1.055644 1 Lu fyzz
82 0.560281 1 Lu fyyz 83 -0.485267 1 Lu fyzz
74 -0.406439 1 Lu fzzz 92 0.402108 1 Lu fyyz
71 0.352023 1 Lu fyyy 93 -0.348271 1 Lu fyzz
84 -0.186797 1 Lu fzzz 81 0.161788 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.481879D-01
MO Center= -1.1D-01, -2.9D-10, -3.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634543 1 Lu fxyz 79 1.211625 1 Lu fxyz
89 0.865115 1 Lu fxyz 99 0.325744 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.481828D-01
MO Center= -1.1D-01, -2.3D-10, -2.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317273 1 Lu fxyy 70 -1.317273 1 Lu fxzz
78 0.605817 1 Lu fxyy 80 -0.605817 1 Lu fxzz
88 0.432553 1 Lu fxyy 90 -0.432553 1 Lu fxzz
98 0.162863 1 Lu fxyy 100 -0.162863 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.473800D-01
MO Center= -1.0D-01, -1.1D-10, -3.5D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.202316 1 Lu fxxy 67 -1.145708 1 Lu fxxz
76 0.551875 1 Lu fxxy 77 -0.525891 1 Lu fxxz
86 0.394809 1 Lu fxxy 87 -0.376221 1 Lu fxxz
71 -0.300670 1 Lu fyyy 73 -0.301291 1 Lu fyzz
72 0.287106 1 Lu fyyz 74 0.286513 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.473800D-01
MO Center= -1.0D-01, 2.3D-08, 2.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202316 1 Lu fxxz 66 1.145708 1 Lu fxxy
77 0.551875 1 Lu fxxz 76 0.525891 1 Lu fxxy
87 0.394809 1 Lu fxxz 86 0.376221 1 Lu fxxy
72 -0.301291 1 Lu fyyz 74 -0.300670 1 Lu fzzz
71 -0.286513 1 Lu fyyy 73 -0.287105 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.472262D-01
MO Center= -7.8D-02, -2.3D-08, -2.4D-08, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.010873 1 Lu fxyy 70 1.010872 1 Lu fxzz
65 -0.675000 1 Lu fxxx 78 0.460875 1 Lu fxyy
80 0.460875 1 Lu fxzz 88 0.326385 1 Lu fxyy
90 0.326385 1 Lu fxzz 75 -0.314220 1 Lu fxxx
85 -0.227321 1 Lu fxxx 98 0.116291 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.183067D-01
MO Center= 1.6D+00, 7.7D-10, 7.7D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433905 2 F px 130 0.357562 2 F px
122 0.296401 2 F px 53 -0.144979 1 Lu dxx
68 -0.133003 1 Lu fxyy 70 -0.133003 1 Lu fxzz
23 0.090354 1 Lu px 65 0.088013 1 Lu fxxx
5 -0.087094 1 Lu s 9 -0.083384 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.050654D-01
MO Center= 1.6D+00, 5.5D-11, 5.1D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307790 2 F py 128 -0.306144 2 F pz
131 0.283595 2 F py 132 -0.282078 2 F pz
123 0.212183 2 F py 124 -0.211048 2 F pz
54 0.124690 1 Lu dxy 55 -0.124023 1 Lu dxz
66 -0.101446 1 Lu fxxy 67 0.100903 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.050654D-01
MO Center= 1.6D+00, -4.9D-10, -4.9D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.307790 2 F pz 127 0.306144 2 F py
132 0.283595 2 F pz 131 0.282078 2 F py
124 0.212183 2 F pz 123 0.211048 2 F py
55 0.124690 1 Lu dxz 54 0.124023 1 Lu dxy
67 -0.101446 1 Lu fxxz 66 -0.100903 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.545771D-01
MO Center= -4.3D-01, 4.8D-09, 4.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884666 1 Lu s 8 -0.563710 1 Lu s
7 -0.394129 1 Lu s 5 0.233209 1 Lu s
6 0.196104 1 Lu s 29 -0.177060 1 Lu px
56 0.157774 1 Lu dyy 58 0.157774 1 Lu dzz
4 -0.149978 1 Lu s 10 0.136292 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.385342D-01
MO Center= -1.1D-01, -4.2D-09, -4.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477205 1 Lu dyy 58 -0.477205 1 Lu dzz
62 0.298811 1 Lu dyy 64 -0.298811 1 Lu dzz
50 0.256809 1 Lu dyy 52 -0.256809 1 Lu dzz
38 -0.199029 1 Lu dyy 40 0.199029 1 Lu dzz
44 0.070814 1 Lu dyy 46 -0.070814 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.385303D-01
MO Center= -1.1D-01, -1.7D-08, -1.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954251 1 Lu dyz 63 0.597710 1 Lu dyz
51 0.513580 1 Lu dyz 39 -0.398068 1 Lu dyz
45 0.141654 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.289884D-01
MO Center= -7.6D-01, -7.3D-10, -3.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.482947 1 Lu dxz 54 0.480391 1 Lu dxy
61 0.381549 1 Lu dxz 60 0.379531 1 Lu dxy
28 -0.297869 1 Lu pz 27 -0.296293 1 Lu py
31 -0.283964 1 Lu pz 30 -0.282461 1 Lu py
49 0.250745 1 Lu dxz 48 0.249418 1 Lu dxy
Vector 30 Occ=0.000000D+00 E=-2.289884D-01
MO Center= -7.6D-01, 3.1D-09, 3.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.482947 1 Lu dxy 55 -0.480391 1 Lu dxz
60 0.381549 1 Lu dxy 61 -0.379531 1 Lu dxz
27 -0.297869 1 Lu py 28 0.296293 1 Lu pz
30 -0.283964 1 Lu py 31 0.282461 1 Lu pz
48 0.250745 1 Lu dxy 49 -0.249418 1 Lu dxz
Vector 31 Occ=0.000000D+00 E=-2.170619D-01
MO Center= -1.0D+00, 2.9D-09, 2.8D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440455 1 Lu px 53 -0.323893 1 Lu dxx
59 -0.311108 1 Lu dxx 29 0.303764 1 Lu px
32 0.240748 1 Lu px 56 0.229164 1 Lu dyy
58 0.229164 1 Lu dzz 10 -0.221805 1 Lu s
23 -0.212642 1 Lu px 62 0.210964 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.669565D-01
MO Center= 3.6D-01, 7.9D-09, 7.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.506452 1 Lu dxy 55 0.494784 1 Lu dxz
60 0.352241 1 Lu dxy 61 0.344125 1 Lu dxz
27 0.324525 1 Lu py 33 0.318668 1 Lu py
28 0.317048 1 Lu pz 34 0.311326 1 Lu pz
48 0.272849 1 Lu dxy 30 0.268763 1 Lu py
Vector 33 Occ=0.000000D+00 E=-1.669565D-01
MO Center= 3.6D-01, 1.1D-09, 1.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.506452 1 Lu dxz 54 0.494784 1 Lu dxy
61 -0.352241 1 Lu dxz 60 0.344125 1 Lu dxy
28 -0.324525 1 Lu pz 34 -0.318668 1 Lu pz
27 0.317048 1 Lu py 33 0.311326 1 Lu py
49 -0.272849 1 Lu dxz 31 -0.268763 1 Lu pz
Vector 34 Occ=0.000000D+00 E=-1.044848D-01
MO Center= 9.6D-02, -9.6D-10, -1.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.202009 1 Lu s 62 -1.323783 1 Lu dyy
64 -1.323783 1 Lu dzz 59 -1.307410 1 Lu dxx
56 -0.616186 1 Lu dyy 58 -0.616186 1 Lu dzz
53 -0.500789 1 Lu dxx 29 0.223722 1 Lu px
50 -0.188030 1 Lu dyy 52 -0.188030 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.376986D-02
MO Center= -3.4D-01, -5.0D-10, -5.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.385187 1 Lu px 26 0.935455 1 Lu px
10 -0.800410 1 Lu s 59 0.792220 1 Lu dxx
29 -0.678231 1 Lu px 53 0.525574 1 Lu dxx
95 -0.457757 1 Lu fxxx 98 -0.403610 1 Lu fxyy
100 -0.403610 1 Lu fxzz 133 -0.388004 2 F s
Vector 36 Occ=0.000000D+00 E=-5.360478D-02
MO Center= -5.4D-02, 3.1D-09, 3.1D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.338880 1 Lu py 31 1.331132 1 Lu pz
33 -1.106680 1 Lu py 34 -1.100276 1 Lu pz
27 -1.034941 1 Lu py 28 -1.028952 1 Lu pz
101 0.477770 1 Lu fyyy 103 0.477764 1 Lu fyzz
102 0.474999 1 Lu fyyz 104 0.475005 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-5.360478D-02
MO Center= -5.4D-02, -5.1D-10, -3.1D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.338880 1 Lu pz 30 1.331132 1 Lu py
34 1.106680 1 Lu pz 33 -1.100276 1 Lu py
28 1.034941 1 Lu pz 27 -1.028952 1 Lu py
102 -0.477764 1 Lu fyyz 104 -0.477770 1 Lu fzzz
101 0.475005 1 Lu fyyy 103 0.474999 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 8.287559D-03
MO Center= -1.5D-01, 1.2D-09, 1.2D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.367737 1 Lu px 133 -4.322611 2 F s
9 3.879548 1 Lu s 59 2.157846 1 Lu dxx
134 1.569456 2 F px 26 -1.096136 1 Lu px
10 -1.010164 1 Lu s 32 -0.973960 1 Lu px
98 0.525069 1 Lu fxyy 100 0.525069 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.930752D-02
MO Center= -1.1D-01, 2.1D-08, 2.1D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867211 1 Lu dyz 57 -1.016699 1 Lu dyz
51 -0.473129 1 Lu dyz 39 0.326011 1 Lu dyz
45 -0.120040 1 Lu dyz 109 0.043943 1 Lu gxxyz
116 0.034370 1 Lu gyyyz 118 0.034370 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.934242D-02
MO Center= -1.1D-01, 6.2D-09, 6.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933612 1 Lu dyy 64 -0.933612 1 Lu dzz
56 -0.508344 1 Lu dyy 58 0.508344 1 Lu dzz
50 -0.236583 1 Lu dyy 52 0.236583 1 Lu dzz
38 0.163003 1 Lu dyy 40 -0.163003 1 Lu dzz
44 -0.060013 1 Lu dyy 46 0.060013 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.005485D-02
MO Center= -2.1D-01, -2.5D-08, -2.5D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.467803 1 Lu dxy 61 1.455576 1 Lu dxz
54 -0.709381 1 Lu dxy 55 -0.703472 1 Lu dxz
48 -0.303795 1 Lu dxy 49 -0.301265 1 Lu dxz
36 0.209534 1 Lu dxy 37 0.207789 1 Lu dxz
30 0.136710 1 Lu py 31 0.135571 1 Lu pz
Vector 42 Occ=0.000000D+00 E= 6.005485D-02
MO Center= -2.1D-01, -6.7D-09, -6.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.467803 1 Lu dxz 60 1.455576 1 Lu dxy
55 0.709381 1 Lu dxz 54 -0.703472 1 Lu dxy
49 0.303795 1 Lu dxz 48 -0.301265 1 Lu dxy
37 -0.209534 1 Lu dxz 36 0.207789 1 Lu dxy
31 -0.136710 1 Lu pz 30 0.135571 1 Lu py
Vector 43 Occ=0.000000D+00 E= 6.827017D-02
MO Center= 5.4D-01, -3.6D-09, -3.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.422534 1 Lu s 133 -2.077737 2 F s
10 1.889481 1 Lu s 62 -1.688236 1 Lu dyy
64 -1.688236 1 Lu dzz 53 -1.250565 1 Lu dxx
134 0.928796 2 F px 26 0.866172 1 Lu px
129 0.695972 2 F s 47 -0.579457 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.300119D-01
MO Center= -9.5D-01, 3.0D-09, 3.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.515509 1 Lu s 10 4.161349 1 Lu s
59 -3.812523 1 Lu dxx 62 -2.790350 1 Lu dyy
64 -2.790350 1 Lu dzz 56 -1.581178 1 Lu dyy
58 -1.581178 1 Lu dzz 133 1.427755 2 F s
53 -1.050779 1 Lu dxx 50 -0.779755 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.539830D-01
MO Center= 2.2D+00, 1.3D-09, 1.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.837092 1 Lu s 134 -1.807152 2 F px
62 -0.932090 1 Lu dyy 64 -0.932090 1 Lu dzz
133 -0.890578 2 F s 26 -0.885796 1 Lu px
32 0.692737 1 Lu px 130 0.528238 2 F px
95 0.392585 1 Lu fxxx 98 0.387692 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743005D-01
MO Center= 1.7D+00, 5.4D-10, 4.8D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.756090 2 F py 60 -1.522905 1 Lu dxy
136 1.397621 2 F pz 61 -1.212035 1 Lu dxz
30 -0.678684 1 Lu py 31 -0.540145 1 Lu pz
131 -0.436453 2 F py 132 -0.347360 2 F pz
33 -0.213207 1 Lu py 34 -0.169685 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.743005D-01
MO Center= 1.7D+00, 7.0D-11, 1.1D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.756090 2 F pz 61 -1.522905 1 Lu dxz
135 -1.397621 2 F py 60 1.212035 1 Lu dxy
31 -0.678684 1 Lu pz 30 0.540145 1 Lu py
132 -0.436453 2 F pz 131 0.347360 2 F py
34 -0.213207 1 Lu pz 33 0.169685 1 Lu py
Vector 48 Occ=0.000000D+00 E= 3.369596D-01
MO Center= 1.0D+00, -5.7D-10, -5.8D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.420356 2 F s 9 -9.812815 1 Lu s
29 -7.581484 1 Lu px 134 -4.679964 2 F px
129 -3.390554 2 F s 59 -2.830714 1 Lu dxx
10 0.693332 1 Lu s 62 0.690988 1 Lu dyy
64 0.690988 1 Lu dzz 56 0.519084 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.804871D-01
MO Center= -1.0D-01, 4.4D-09, 4.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.005949 1 Lu pz 27 5.929988 1 Lu py
102 -2.320799 1 Lu fyyz 104 -2.320785 1 Lu fzzz
97 -2.287659 1 Lu fxxz 101 -2.291432 1 Lu fyyy
103 -2.291446 1 Lu fyzz 31 -2.258059 1 Lu pz
96 -2.258726 1 Lu fxxy 30 -2.229500 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.804871D-01
MO Center= -1.0D-01, 7.1D-10, 7.6D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.005949 1 Lu py 28 -5.929988 1 Lu pz
101 -2.320785 1 Lu fyyy 103 -2.320799 1 Lu fyzz
96 -2.287659 1 Lu fxxy 102 2.291446 1 Lu fyyz
104 2.291432 1 Lu fzzz 30 -2.258059 1 Lu py
97 2.258726 1 Lu fxxz 31 2.229500 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.349742D-01
MO Center= 1.7D-01, -1.2D-09, -1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.652531 1 Lu px 95 -3.791771 1 Lu fxxx
29 -3.707318 1 Lu px 98 -3.604908 1 Lu fxyy
100 -3.604908 1 Lu fxzz 9 3.053745 1 Lu s
59 -1.704431 1 Lu dxx 88 -1.500712 1 Lu fxyy
90 -1.500712 1 Lu fxzz 85 -1.476692 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 5.700162D-01
MO Center= -1.8D-01, 2.1D-09, 2.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.953886 1 Lu s 53 -4.667790 1 Lu dxx
56 -4.458686 1 Lu dyy 58 -4.458686 1 Lu dzz
62 -4.109649 1 Lu dyy 64 -4.109649 1 Lu dzz
59 -3.862803 1 Lu dxx 10 3.723436 1 Lu s
26 -1.464529 1 Lu px 47 -1.417658 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441784D+00
MO Center= 1.3D+00, 1.3D-10, 1.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.532246 2 F s 129 0.424682 2 F s
23 -0.230047 1 Lu px 20 -0.200203 1 Lu px
121 -0.178901 2 F s 14 -0.170064 1 Lu px
120 -0.116612 2 F s 11 -0.083288 1 Lu px
26 -0.058653 1 Lu px 88 -0.058804 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.505023D-01
MO Center= -1.1D-01, 9.0D-10, 9.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217519 1 Lu fyzz 72 1.056677 1 Lu fyyz
83 0.560554 1 Lu fyzz 82 0.486501 1 Lu fyyz
71 -0.405983 1 Lu fyyy 93 0.399286 1 Lu fyzz
74 -0.352350 1 Lu fzzz 92 0.346538 1 Lu fyyz
81 -0.186902 1 Lu fyyy 84 -0.162211 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.505023D-01
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217519 1 Lu fyyz 73 -1.056677 1 Lu fyzz
82 0.560554 1 Lu fyyz 83 -0.486501 1 Lu fyzz
74 -0.405983 1 Lu fzzz 92 0.399286 1 Lu fyyz
71 0.352350 1 Lu fyyy 93 -0.346538 1 Lu fyzz
84 -0.186902 1 Lu fzzz 81 0.162211 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.468385D-01
MO Center= -1.1D-01, -2.4D-10, -2.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634399 1 Lu fxyz 79 1.211564 1 Lu fxyz
89 0.863324 1 Lu fxyz 99 0.329907 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.468319D-01
MO Center= -1.1D-01, -7.7D-10, -8.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317200 1 Lu fxyy 70 -1.317200 1 Lu fxzz
78 0.605791 1 Lu fxyy 80 -0.605791 1 Lu fxzz
88 0.431647 1 Lu fxyy 90 -0.431647 1 Lu fxzz
98 0.164956 1 Lu fxyy 100 -0.164956 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.452336D-01
MO Center= -1.0D-01, 3.8D-12, -6.8D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.203481 1 Lu fxxy 67 -1.144706 1 Lu fxxz
76 0.552238 1 Lu fxxy 77 -0.525268 1 Lu fxxz
86 0.391929 1 Lu fxxy 87 -0.372788 1 Lu fxxz
71 -0.300837 1 Lu fyyy 73 -0.301383 1 Lu fyzz
72 0.286664 1 Lu fyyz 74 0.286144 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.452336D-01
MO Center= -1.0D-01, 6.9D-09, 7.3D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203481 1 Lu fxxz 66 1.144706 1 Lu fxxy
77 0.552238 1 Lu fxxz 76 0.525268 1 Lu fxxy
87 0.391929 1 Lu fxxz 86 0.372788 1 Lu fxxy
72 -0.301382 1 Lu fyyz 74 -0.300837 1 Lu fzzz
71 -0.286145 1 Lu fyyy 73 -0.286663 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.447151D-01
MO Center= -7.9D-02, -6.7D-09, -7.0D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011490 1 Lu fxyy 70 1.011489 1 Lu fxzz
65 -0.674812 1 Lu fxxx 78 0.464198 1 Lu fxyy
80 0.464198 1 Lu fxzz 88 0.333185 1 Lu fxyy
90 0.333185 1 Lu fxzz 75 -0.310519 1 Lu fxxx
85 -0.220137 1 Lu fxxx 98 0.121137 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.162678D-01
MO Center= 1.6D+00, 7.3D-10, 7.3D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432258 2 F px 130 0.356217 2 F px
122 0.295455 2 F px 53 -0.152757 1 Lu dxx
68 -0.132058 1 Lu fxyy 70 -0.132058 1 Lu fxzz
23 0.116889 1 Lu px 8 0.110454 1 Lu s
9 -0.095039 1 Lu s 5 -0.090922 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036494D-01
MO Center= 1.6D+00, 4.3D-11, 3.9D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.306915 2 F py 128 -0.305920 2 F pz
131 0.281068 2 F py 132 -0.280157 2 F pz
123 0.211143 2 F py 124 -0.210459 2 F pz
54 0.129529 1 Lu dxy 55 -0.129110 1 Lu dxz
66 -0.101618 1 Lu fxxy 67 0.101289 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.036494D-01
MO Center= 1.6D+00, -4.8D-10, -4.8D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.305920 2 F py 128 0.306915 2 F pz
131 0.280157 2 F py 132 0.281068 2 F pz
123 0.210459 2 F py 124 0.211143 2 F pz
54 0.129110 1 Lu dxy 55 0.129529 1 Lu dxz
66 -0.101289 1 Lu fxxy 67 -0.101618 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.558445D-01
MO Center= -2.7D-01, -5.2D-09, -5.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.730026 1 Lu s 8 -1.395506 1 Lu s
7 -0.927189 1 Lu s 133 -0.872758 2 F s
26 -0.708986 1 Lu px 6 0.626416 1 Lu s
29 0.551723 1 Lu px 50 0.432661 1 Lu dyy
52 0.432661 1 Lu dzz 98 0.321818 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.623595D-01
MO Center= -1.2D-01, -1.0D-08, -1.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.589326 1 Lu dyy 58 -0.589326 1 Lu dzz
50 0.284174 1 Lu dyy 52 -0.284174 1 Lu dzz
62 0.248066 1 Lu dyy 64 -0.248066 1 Lu dzz
38 -0.189130 1 Lu dyy 40 0.189130 1 Lu dzz
108 -0.085359 1 Lu gxxyy 110 0.085359 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.623476D-01
MO Center= -1.2D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.178365 1 Lu dyz 51 0.568375 1 Lu dyz
63 0.496458 1 Lu dyz 39 -0.378241 1 Lu dyz
109 -0.170676 1 Lu gxxyz 116 -0.152386 1 Lu gyyyz
118 -0.152386 1 Lu gyzzz 45 0.097372 1 Lu dyz
99 -0.058833 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.308685D-01
MO Center= -1.0D+00, -2.5D-07, -2.5D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.933959 1 Lu px 29 0.781682 1 Lu px
95 -0.551569 1 Lu fxxx 98 -0.546825 1 Lu fxyy
100 -0.546825 1 Lu fxzz 133 -0.413137 2 F s
53 -0.398166 1 Lu dxx 85 -0.315029 1 Lu fxxx
88 -0.315269 1 Lu fxyy 90 -0.315269 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.303433D-01
MO Center= -6.4D-01, 2.5D-07, 2.5D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.860898 1 Lu py 28 0.859561 1 Lu pz
54 -0.669012 1 Lu dxy 55 -0.667973 1 Lu dxz
101 -0.406345 1 Lu fyyy 102 -0.405700 1 Lu fyyz
103 -0.406331 1 Lu fyzz 104 -0.405714 1 Lu fzzz
96 -0.390198 1 Lu fxxy 97 -0.389592 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.303433D-01
MO Center= -6.4D-01, 4.2D-09, 5.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.859561 1 Lu py 28 -0.860898 1 Lu pz
54 -0.667973 1 Lu dxy 55 0.669012 1 Lu dxz
101 -0.405714 1 Lu fyyy 102 0.406331 1 Lu fyyz
103 -0.405700 1 Lu fyzz 104 0.406345 1 Lu fzzz
96 -0.389592 1 Lu fxxy 97 0.390198 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.839642D-01
MO Center= 4.7D-01, 1.8D-08, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.555082 1 Lu dxy 61 0.550353 1 Lu dxz
30 0.499930 1 Lu py 31 0.495671 1 Lu pz
27 0.481845 1 Lu py 28 0.477740 1 Lu pz
54 0.370354 1 Lu dxy 55 0.367198 1 Lu dxz
96 -0.331651 1 Lu fxxy 97 -0.328826 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.839642D-01
MO Center= 4.7D-01, 3.4D-09, 3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.555082 1 Lu dxz 60 0.550353 1 Lu dxy
31 -0.499930 1 Lu pz 30 0.495671 1 Lu py
28 -0.481845 1 Lu pz 27 0.477740 1 Lu py
55 -0.370354 1 Lu dxz 54 0.367198 1 Lu dxy
97 0.331651 1 Lu fxxz 96 -0.328826 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.654038D-02
MO Center= 1.7D+00, -3.5D-09, -3.6D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.580343 1 Lu s 133 -1.437904 2 F s
29 0.923135 1 Lu px 9 0.806468 1 Lu s
32 0.717428 1 Lu px 62 -0.532397 1 Lu dyy
64 -0.532397 1 Lu dzz 56 -0.441310 1 Lu dyy
58 -0.441310 1 Lu dzz 59 0.406007 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-5.613405D-03
MO Center= -2.3D+00, -3.6D-08, -3.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.664574 1 Lu s 62 -1.375276 1 Lu dyy
64 -1.375276 1 Lu dzz 9 1.296483 1 Lu s
59 -1.207800 1 Lu dxx 29 0.895669 1 Lu px
53 -0.889182 1 Lu dxx 32 -0.880418 1 Lu px
56 -0.680244 1 Lu dyy 58 -0.680244 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.394858D-03
MO Center= 3.7D-01, 3.5D-08, 3.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.002581 1 Lu py 34 -0.977938 1 Lu pz
30 0.925991 1 Lu py 31 0.903230 1 Lu pz
60 -0.335737 1 Lu dxy 61 -0.327484 1 Lu dxz
54 0.285532 1 Lu dxy 55 0.278514 1 Lu dxz
24 -0.252139 1 Lu py 25 -0.245941 1 Lu pz
Vector 37 Occ=0.000000D+00 E= 1.394858D-03
MO Center= 3.7D-01, -1.1D-09, 1.4D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.002581 1 Lu pz 33 -0.977938 1 Lu py
31 -0.925991 1 Lu pz 30 0.903230 1 Lu py
61 0.335737 1 Lu dxz 60 -0.327484 1 Lu dxy
55 -0.285532 1 Lu dxz 54 0.278514 1 Lu dxy
25 0.252139 1 Lu pz 24 -0.245941 1 Lu py
Vector 38 Occ=0.000000D+00 E= 2.776884D-02
MO Center= 8.2D-01, -6.2D-09, -6.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.675692 1 Lu px 133 -2.922175 2 F s
10 -2.482958 1 Lu s 59 2.174825 1 Lu dxx
9 1.840420 1 Lu s 26 -1.266174 1 Lu px
32 -1.230749 1 Lu px 134 0.843142 2 F px
62 0.669589 1 Lu dyy 64 0.669589 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.221750D-02
MO Center= -5.4D-01, -3.5D-09, -3.6D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.310731 1 Lu py 28 1.303779 1 Lu pz
60 -1.267376 1 Lu dxy 61 -1.260654 1 Lu dxz
30 -0.699309 1 Lu py 31 -0.695600 1 Lu pz
54 0.580415 1 Lu dxy 55 0.577337 1 Lu dxz
101 -0.571857 1 Lu fyyy 103 -0.571913 1 Lu fyzz
Vector 40 Occ=0.000000D+00 E= 7.221750D-02
MO Center= -5.4D-01, -1.1D-08, -1.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.310731 1 Lu pz 27 1.303779 1 Lu py
61 1.267376 1 Lu dxz 60 -1.260654 1 Lu dxy
31 0.699309 1 Lu pz 30 -0.695600 1 Lu py
55 -0.580415 1 Lu dxz 54 0.577337 1 Lu dxy
102 0.571913 1 Lu fyyz 104 0.571857 1 Lu fzzz
Vector 41 Occ=0.000000D+00 E= 8.400097D-02
MO Center= -1.1D-01, 1.2D-08, 1.2D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827261 1 Lu dyz 57 -0.858006 1 Lu dyz
51 -0.436644 1 Lu dyz 39 0.338367 1 Lu dyz
45 -0.150333 1 Lu dyz 116 -0.065642 1 Lu gyyyz
118 -0.065642 1 Lu gyzzz 109 -0.059265 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.409433D-02
MO Center= -1.1D-01, 9.7D-09, 9.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913652 1 Lu dyy 64 -0.913652 1 Lu dzz
56 -0.428882 1 Lu dyy 58 0.428882 1 Lu dzz
50 -0.218268 1 Lu dyy 52 0.218268 1 Lu dzz
38 0.169164 1 Lu dyy 40 -0.169164 1 Lu dzz
44 -0.075173 1 Lu dyy 46 0.075173 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.963016D-02
MO Center= 1.8D-01, -4.2D-09, -4.3D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.483771 1 Lu s 133 -2.135754 2 F s
59 1.363094 1 Lu dxx 134 1.255099 2 F px
29 1.130980 1 Lu px 26 0.964748 1 Lu px
62 -0.723558 1 Lu dyy 64 -0.723558 1 Lu dzz
53 -0.618698 1 Lu dxx 95 -0.387184 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.420660D-01
MO Center= 6.1D-01, 1.8D-09, 1.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.864232 1 Lu s 59 -2.716774 1 Lu dxx
10 1.865890 1 Lu s 62 -1.380781 1 Lu dyy
64 -1.380781 1 Lu dzz 133 1.382085 2 F s
134 1.349392 2 F px 32 -0.897095 1 Lu px
26 0.866497 1 Lu px 56 -0.823585 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.704218D-01
MO Center= 1.5D+00, -1.4D-09, -1.4D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.588644 2 F py 136 -1.570741 2 F pz
60 1.451955 1 Lu dxy 61 1.435592 1 Lu dxz
30 0.614425 1 Lu py 31 0.607501 1 Lu pz
131 0.391933 2 F py 132 0.387516 2 F pz
27 -0.248819 1 Lu py 28 -0.246015 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.704218D-01
MO Center= 1.5D+00, -9.0D-11, 3.1D-12, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.588644 2 F pz 135 -1.570741 2 F py
61 -1.451955 1 Lu dxz 60 1.435592 1 Lu dxy
31 -0.614425 1 Lu pz 30 0.607501 1 Lu py
132 -0.391933 2 F pz 131 0.387516 2 F py
28 0.248819 1 Lu pz 27 -0.246015 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.908415D-01
MO Center= 6.5D-01, -7.2D-10, -7.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.228196 1 Lu s 9 2.734345 1 Lu s
62 -2.646820 1 Lu dyy 64 -2.646820 1 Lu dzz
59 -2.292077 1 Lu dxx 134 -1.521500 2 F px
133 1.242100 2 F s 56 -1.110800 1 Lu dyy
58 -1.110800 1 Lu dzz 53 -0.950048 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.135694D-01
MO Center= 1.0D+00, 1.2D-09, 1.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.307728 2 F s 9 -11.610576 1 Lu s
29 -6.996197 1 Lu px 134 -4.615259 2 F px
129 -3.232203 2 F s 59 -2.273154 1 Lu dxx
26 -1.676736 1 Lu px 62 1.431406 1 Lu dyy
64 1.431406 1 Lu dzz 56 1.018064 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.824609D-01
MO Center= -2.3D-01, 4.3D-09, 4.4D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.035088 1 Lu py 28 6.020541 1 Lu pz
96 -2.364015 1 Lu fxxy 97 -2.358317 1 Lu fxxz
30 -2.315564 1 Lu py 31 -2.309982 1 Lu pz
101 -2.317640 1 Lu fyyy 102 -2.312253 1 Lu fyyz
103 -2.317840 1 Lu fyzz 104 -2.312053 1 Lu fzzz
Vector 50 Occ=0.000000D+00 E= 3.824609D-01
MO Center= -2.3D-01, 1.6D-09, 1.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.020541 1 Lu py 28 -6.035088 1 Lu pz
96 -2.358317 1 Lu fxxy 97 2.364015 1 Lu fxxz
30 -2.309982 1 Lu py 31 2.315564 1 Lu pz
101 -2.312053 1 Lu fyyy 102 2.317840 1 Lu fyyz
103 -2.312253 1 Lu fyzz 104 2.317640 1 Lu fzzz
Vector 51 Occ=0.000000D+00 E= 4.315724D-01
MO Center= -2.6D-01, 6.8D-09, 6.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.811532 1 Lu px 29 -4.872420 1 Lu px
95 -3.901079 1 Lu fxxx 98 -3.710036 1 Lu fxyy
100 -3.710036 1 Lu fxzz 133 3.221127 2 F s
88 -1.510145 1 Lu fxyy 90 -1.510145 1 Lu fxzz
85 -1.482028 1 Lu fxxx 59 -1.317892 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.500437D-01
MO Center= -2.4D-01, 1.6D-09, 1.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.423423 1 Lu s 53 -4.529675 1 Lu dxx
56 -4.466304 1 Lu dyy 58 -4.466304 1 Lu dzz
59 -4.296840 1 Lu dxx 62 -4.163728 1 Lu dyy
64 -4.163728 1 Lu dzz 10 3.916057 1 Lu s
47 -1.211369 1 Lu dxx 50 -1.181121 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.205418 0.000000 -0.000000 0.003220 -0.000000 -0.000000
2 F 3.308449 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 439.9 date: Sun Oct 17 15:33:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188531529303
One electron energy = -2594.988624536400
Coulomb energy = 1225.556410542215
Exchange-Corr. energy = -76.268070801904
Nuclear repulsion energy = 109.511753266785
Numeric. integr. density = 51.000002632851
Total iterative time = 16.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443301D+00
MO Center= 1.4D+00, 9.9D-11, 9.8D-11, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.534963 2 F s 129 0.428640 2 F s
23 -0.223546 1 Lu px 20 -0.201232 1 Lu px
121 -0.179927 2 F s 14 -0.166672 1 Lu px
120 -0.117290 2 F s 11 -0.081671 1 Lu px
88 -0.058880 1 Lu fxyy 90 -0.058880 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.530225D-01
MO Center= -1.2D-01, 6.0D-10, 6.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.219271 1 Lu fyzz 72 1.055211 1 Lu fyyz
83 0.560475 1 Lu fyzz 82 0.485060 1 Lu fyyz
71 -0.406573 1 Lu fyyy 93 0.402257 1 Lu fyzz
74 -0.351866 1 Lu fzzz 92 0.348131 1 Lu fyyz
81 -0.186856 1 Lu fyyy 84 -0.161713 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.530225D-01
MO Center= -1.2D-01, 7.7D-10, 7.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.219271 1 Lu fyyz 73 -1.055210 1 Lu fyzz
82 0.560475 1 Lu fyyz 83 -0.485060 1 Lu fyzz
74 -0.406573 1 Lu fzzz 92 0.402257 1 Lu fyyz
71 0.351866 1 Lu fyyy 93 -0.348130 1 Lu fyzz
84 -0.186856 1 Lu fzzz 81 0.161713 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.498788D-01
MO Center= -1.2D-01, 1.6D-10, 1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634608 1 Lu fxyz 79 1.211638 1 Lu fxyz
89 0.865151 1 Lu fxyz 99 0.325441 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.498740D-01
MO Center= -1.2D-01, -3.8D-10, -4.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317305 1 Lu fxyy 70 -1.317306 1 Lu fxzz
78 0.605823 1 Lu fxyy 80 -0.605823 1 Lu fxzz
88 0.432574 1 Lu fxyy 90 -0.432574 1 Lu fxzz
98 0.162709 1 Lu fxyy 100 -0.162709 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.489737D-01
MO Center= -1.1D-01, -2.8D-11, -2.7D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.199309 1 Lu fxxy 67 -1.149612 1 Lu fxxz
76 0.550486 1 Lu fxxy 77 -0.527675 1 Lu fxxz
86 0.393820 1 Lu fxxy 87 -0.377501 1 Lu fxxz
71 -0.299932 1 Lu fyyy 73 -0.300501 1 Lu fyzz
72 0.288049 1 Lu fyyz 74 0.287504 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.489737D-01
MO Center= -1.1D-01, 1.2D-08, 1.3D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.199309 1 Lu fxxz 66 1.149612 1 Lu fxxy
77 0.550486 1 Lu fxxz 76 0.527675 1 Lu fxxy
87 0.393820 1 Lu fxxz 86 0.377501 1 Lu fxxy
72 -0.300501 1 Lu fyyz 74 -0.299933 1 Lu fzzz
71 -0.287504 1 Lu fyyy 73 -0.288049 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.487624D-01
MO Center= -9.1D-02, -1.1D-08, -1.2D-08, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011580 1 Lu fxyy 70 1.011580 1 Lu fxzz
65 -0.675452 1 Lu fxxx 78 0.461103 1 Lu fxyy
80 0.461103 1 Lu fxzz 88 0.326112 1 Lu fxyy
90 0.326112 1 Lu fxzz 75 -0.314527 1 Lu fxxx
85 -0.227850 1 Lu fxxx 98 0.115895 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.163043D-01
MO Center= 1.6D+00, -1.6D-09, -1.6D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433666 2 F px 130 0.359025 2 F px
122 0.296301 2 F px 53 -0.144825 1 Lu dxx
68 -0.127986 1 Lu fxyy 70 -0.127986 1 Lu fxzz
23 0.089889 1 Lu px 5 -0.086698 1 Lu s
9 -0.085118 1 Lu s 65 0.084696 1 Lu fxxx
Vector 24 Occ=1.000000D+00 E=-7.021432D-01
MO Center= 1.6D+00, -4.5D-11, -6.7D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.309211 2 F py 128 -0.304755 2 F pz
131 0.285203 2 F py 132 -0.281093 2 F pz
123 0.213263 2 F py 124 -0.210190 2 F pz
54 0.125239 1 Lu dxy 55 -0.123435 1 Lu dxz
66 -0.097700 1 Lu fxxy 67 0.096292 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.021432D-01
MO Center= 1.6D+00, 4.1D-10, 4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.309211 2 F pz 127 0.304755 2 F py
132 0.285203 2 F pz 131 0.281093 2 F py
124 0.213263 2 F pz 123 0.210190 2 F py
55 0.125239 1 Lu dxz 54 0.123435 1 Lu dxy
67 -0.097700 1 Lu fxxz 66 -0.096292 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.553276D-01
MO Center= -4.4D-01, 2.4D-09, 2.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.883715 1 Lu s 8 -0.563739 1 Lu s
7 -0.394295 1 Lu s 5 0.233405 1 Lu s
6 0.196139 1 Lu s 29 -0.178858 1 Lu px
56 0.157942 1 Lu dyy 58 0.157942 1 Lu dzz
4 -0.150092 1 Lu s 10 0.135834 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.394525D-01
MO Center= -1.2D-01, -4.6D-09, -5.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477535 1 Lu dyy 58 -0.477535 1 Lu dzz
62 0.297663 1 Lu dyy 64 -0.297663 1 Lu dzz
50 0.257211 1 Lu dyy 52 -0.257211 1 Lu dzz
38 -0.199328 1 Lu dyy 40 0.199328 1 Lu dzz
44 0.070971 1 Lu dyy 46 -0.070971 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.394474D-01
MO Center= -1.2D-01, -2.1D-08, -2.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954922 1 Lu dyz 63 0.595383 1 Lu dyz
51 0.514385 1 Lu dyz 39 -0.398670 1 Lu dyz
45 0.141971 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.299426D-01
MO Center= -7.6D-01, 1.5D-09, 1.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.488170 1 Lu dxz 54 0.485089 1 Lu dxy
61 0.383594 1 Lu dxz 60 0.381172 1 Lu dxy
28 -0.296119 1 Lu pz 27 -0.294250 1 Lu py
31 -0.281693 1 Lu pz 30 -0.279915 1 Lu py
49 0.253796 1 Lu dxz 48 0.252194 1 Lu dxy
Vector 30 Occ=0.000000D+00 E=-2.299426D-01
MO Center= -7.6D-01, 5.5D-09, 5.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.488170 1 Lu dxy 55 -0.485089 1 Lu dxz
60 0.383594 1 Lu dxy 61 -0.381172 1 Lu dxz
27 -0.296119 1 Lu py 28 0.294250 1 Lu pz
30 -0.281693 1 Lu py 31 0.279915 1 Lu pz
48 0.253796 1 Lu dxy 49 -0.252194 1 Lu dxz
Vector 31 Occ=0.000000D+00 E=-2.182673D-01
MO Center= -1.0D+00, 2.2D-08, 2.2D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440991 1 Lu px 53 -0.328003 1 Lu dxx
59 -0.313279 1 Lu dxx 29 0.302699 1 Lu px
32 0.236317 1 Lu px 56 0.229908 1 Lu dyy
58 0.229908 1 Lu dzz 10 -0.217646 1 Lu s
23 -0.210694 1 Lu px 62 0.209520 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.682019D-01
MO Center= 3.5D-01, -1.2D-09, -1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.508629 1 Lu dxy 55 -0.482893 1 Lu dxz
60 0.348480 1 Lu dxy 27 0.330517 1 Lu py
61 -0.330847 1 Lu dxz 33 0.321399 1 Lu py
28 -0.313793 1 Lu pz 34 -0.305137 1 Lu pz
30 0.276903 1 Lu py 48 0.274808 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.682019D-01
MO Center= 3.5D-01, -5.1D-09, -5.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.508629 1 Lu dxz 54 0.482893 1 Lu dxy
61 0.348480 1 Lu dxz 28 0.330517 1 Lu pz
60 0.330847 1 Lu dxy 34 0.321399 1 Lu pz
27 0.313793 1 Lu py 33 0.305137 1 Lu py
31 0.276903 1 Lu pz 49 0.274808 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.045936D-01
MO Center= 1.3D-02, -9.2D-09, -9.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.213005 1 Lu s 59 -1.319781 1 Lu dxx
62 -1.326073 1 Lu dyy 64 -1.326073 1 Lu dzz
56 -0.616886 1 Lu dyy 58 -0.616886 1 Lu dzz
53 -0.507979 1 Lu dxx 29 0.233333 1 Lu px
50 -0.188014 1 Lu dyy 52 -0.188014 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.425911D-02
MO Center= -2.9D-01, -2.4D-09, -2.4D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.382038 1 Lu px 26 0.929402 1 Lu px
59 0.765243 1 Lu dxx 10 -0.727429 1 Lu s
29 -0.659429 1 Lu px 53 0.516363 1 Lu dxx
95 -0.456142 1 Lu fxxx 98 -0.400465 1 Lu fxyy
100 -0.400465 1 Lu fxzz 133 -0.394952 2 F s
Vector 36 Occ=0.000000D+00 E=-5.396274D-02
MO Center= -6.5D-02, -9.2D-11, -2.1D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.367670 1 Lu py 31 -1.294070 1 Lu pz
33 -1.134409 1 Lu py 34 1.073362 1 Lu pz
27 -1.057575 1 Lu py 28 1.000663 1 Lu pz
101 0.488357 1 Lu fyyy 103 0.488351 1 Lu fyzz
96 0.467845 1 Lu fxxy 24 -0.462420 1 Lu py
Vector 37 Occ=0.000000D+00 E=-5.396274D-02
MO Center= -6.5D-02, 4.0D-09, 4.3D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.367670 1 Lu pz 30 1.294070 1 Lu py
34 -1.134409 1 Lu pz 33 -1.073362 1 Lu py
28 -1.057575 1 Lu pz 27 -1.000663 1 Lu py
102 0.488351 1 Lu fyyz 104 0.488357 1 Lu fzzz
97 0.467845 1 Lu fxxz 25 -0.462420 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 8.065134D-03
MO Center= -1.5D-01, 4.5D-09, 4.5D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.338610 1 Lu px 133 -4.231333 2 F s
9 3.803567 1 Lu s 59 2.141141 1 Lu dxx
134 1.552285 2 F px 26 -1.123718 1 Lu px
10 -1.012390 1 Lu s 32 -0.980223 1 Lu px
98 0.535868 1 Lu fxyy 100 0.535868 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.883667D-02
MO Center= -1.2D-01, 9.5D-09, 9.5D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867512 1 Lu dyz 57 -1.013908 1 Lu dyz
51 -0.472770 1 Lu dyz 39 0.325742 1 Lu dyz
45 -0.120099 1 Lu dyz 109 0.043391 1 Lu gxxyz
116 0.033774 1 Lu gyyyz 118 0.033774 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.887596D-02
MO Center= -1.2D-01, 3.1D-09, 3.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933746 1 Lu dyy 64 -0.933746 1 Lu dzz
56 -0.506922 1 Lu dyy 58 0.506922 1 Lu dzz
50 -0.236404 1 Lu dyy 52 0.236404 1 Lu dzz
38 0.162877 1 Lu dyy 40 -0.162877 1 Lu dzz
44 -0.060051 1 Lu dyy 46 0.060051 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 5.998140D-02
MO Center= -2.3D-01, -1.3D-08, -1.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.472771 1 Lu dxy 61 1.454479 1 Lu dxz
54 -0.709656 1 Lu dxy 55 -0.700842 1 Lu dxz
48 -0.304289 1 Lu dxy 49 -0.300510 1 Lu dxz
36 0.209772 1 Lu dxy 37 0.207166 1 Lu dxz
30 0.136865 1 Lu py 31 0.135165 1 Lu pz
Vector 42 Occ=0.000000D+00 E= 5.998140D-02
MO Center= -2.3D-01, -3.1D-09, -3.0D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.472771 1 Lu dxz 60 1.454479 1 Lu dxy
55 0.709656 1 Lu dxz 54 -0.700842 1 Lu dxy
49 0.304289 1 Lu dxz 48 -0.300510 1 Lu dxy
37 -0.209772 1 Lu dxz 36 0.207166 1 Lu dxy
31 -0.136865 1 Lu pz 30 0.135165 1 Lu py
Vector 43 Occ=0.000000D+00 E= 6.684908D-02
MO Center= 5.1D-01, 9.4D-09, 9.3D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.339868 1 Lu s 133 -2.104732 2 F s
10 1.821268 1 Lu s 62 -1.648550 1 Lu dyy
64 -1.648550 1 Lu dzz 53 -1.227584 1 Lu dxx
134 0.928152 2 F px 26 0.840707 1 Lu px
129 0.692001 2 F s 47 -0.570143 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.288965D-01
MO Center= -9.4D-01, -3.3D-09, -3.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.542632 1 Lu s 10 4.196522 1 Lu s
59 -3.818861 1 Lu dxx 62 -2.814266 1 Lu dyy
64 -2.814266 1 Lu dzz 56 -1.583253 1 Lu dyy
58 -1.583253 1 Lu dzz 133 1.410768 2 F s
53 -1.074833 1 Lu dxx 50 -0.782772 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.545628D-01
MO Center= 2.2D+00, -3.0D-09, -3.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.831161 1 Lu s 134 -1.786012 2 F px
62 -0.927811 1 Lu dyy 64 -0.927811 1 Lu dzz
133 -0.926323 2 F s 26 -0.880876 1 Lu px
32 0.691614 1 Lu px 130 0.525265 2 F px
95 0.386593 1 Lu fxxx 98 0.386212 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.744454D-01
MO Center= 1.7D+00, -1.0D-10, -9.6D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.628600 2 F py 136 -1.523996 2 F pz
60 -1.408576 1 Lu dxy 61 1.318104 1 Lu dxz
30 -0.624246 1 Lu py 31 0.584151 1 Lu pz
131 -0.407408 2 F py 132 0.381241 2 F pz
33 -0.199148 1 Lu py 34 0.186356 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.744454D-01
MO Center= 1.7D+00, -5.0D-10, -5.1D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.628600 2 F pz 135 1.523996 2 F py
61 -1.408576 1 Lu dxz 60 -1.318104 1 Lu dxy
31 -0.624246 1 Lu pz 30 -0.584151 1 Lu py
132 -0.407408 2 F pz 131 -0.381241 2 F py
34 -0.199148 1 Lu pz 33 -0.186356 1 Lu py
Vector 48 Occ=0.000000D+00 E= 3.364571D-01
MO Center= 1.0D+00, 2.6D-09, 2.6D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.231806 2 F s 9 -9.650248 1 Lu s
29 -7.477461 1 Lu px 134 -4.651942 2 F px
129 -3.378834 2 F s 59 -2.817060 1 Lu dxx
10 0.689149 1 Lu s 62 0.678005 1 Lu dyy
64 0.678005 1 Lu dzz 56 0.521426 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.800189D-01
MO Center= -1.1D-01, -5.3D-10, -6.0D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.088324 1 Lu pz 27 5.838885 1 Lu py
102 -2.352394 1 Lu fyyz 104 -2.352409 1 Lu fzzz
97 -2.318060 1 Lu fxxz 31 -2.288640 1 Lu pz
101 -2.256030 1 Lu fyyy 103 -2.256017 1 Lu fyzz
96 -2.223089 1 Lu fxxy 30 -2.194874 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.800189D-01
MO Center= -1.1D-01, 4.2D-10, 6.4D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.088324 1 Lu py 28 -5.838885 1 Lu pz
101 -2.352409 1 Lu fyyy 103 -2.352394 1 Lu fyzz
96 -2.318060 1 Lu fxxy 30 -2.288640 1 Lu py
102 2.256017 1 Lu fyyz 104 2.256030 1 Lu fzzz
97 2.223089 1 Lu fxxz 31 2.194874 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.335888D-01
MO Center= 1.5D-01, 4.1D-09, 4.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.625766 1 Lu px 29 -3.792176 1 Lu px
95 -3.782298 1 Lu fxxx 98 -3.598009 1 Lu fxyy
100 -3.598009 1 Lu fxzz 9 2.862210 1 Lu s
59 -1.705750 1 Lu dxx 133 1.551064 2 F s
88 -1.499403 1 Lu fxyy 90 -1.499403 1 Lu fxzz
Vector 52 Occ=0.000000D+00 E= 5.688507D-01
MO Center= -1.9D-01, 9.6D-10, 9.4D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.962946 1 Lu s 53 -4.654749 1 Lu dxx
56 -4.465239 1 Lu dyy 58 -4.465239 1 Lu dzz
62 -4.114532 1 Lu dyy 64 -4.114532 1 Lu dzz
59 -3.876788 1 Lu dxx 10 3.731517 1 Lu s
47 -1.414944 1 Lu dxx 50 -1.411937 1 Lu dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441317D+00
MO Center= 1.4D+00, 1.3D-10, 1.3D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.535004 2 F s 129 0.427070 2 F s
23 -0.223364 1 Lu px 20 -0.193771 1 Lu px
121 -0.179899 2 F s 14 -0.165405 1 Lu px
120 -0.117279 2 F s 11 -0.080994 1 Lu px
26 -0.057343 1 Lu px 88 -0.057625 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.521985D-01
MO Center= -1.2D-01, 1.0D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218045 1 Lu fyzz 72 1.056143 1 Lu fyyz
83 0.560785 1 Lu fyzz 82 0.486246 1 Lu fyyz
71 -0.406148 1 Lu fyyy 93 0.399454 1 Lu fyzz
74 -0.352163 1 Lu fzzz 92 0.346359 1 Lu fyyz
81 -0.186977 1 Lu fyyy 84 -0.162124 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.521985D-01
MO Center= -1.2D-01, 1.2D-09, 1.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218045 1 Lu fyyz 73 -1.056142 1 Lu fyzz
82 0.560785 1 Lu fyyz 83 -0.486246 1 Lu fyzz
74 -0.406148 1 Lu fzzz 92 0.399454 1 Lu fyyz
71 0.352163 1 Lu fyyy 93 -0.346359 1 Lu fyzz
84 -0.186977 1 Lu fzzz 81 0.162124 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.485283D-01
MO Center= -1.2D-01, 8.1D-12, 2.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634459 1 Lu fxyz 79 1.211577 1 Lu fxyz
89 0.863353 1 Lu fxyz 99 0.329631 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.485220D-01
MO Center= -1.2D-01, -8.3D-10, -8.7D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317231 1 Lu fxyy 70 -1.317231 1 Lu fxzz
78 0.605796 1 Lu fxyy 80 -0.605796 1 Lu fxzz
88 0.431664 1 Lu fxyy 90 -0.431664 1 Lu fxzz
98 0.164813 1 Lu fxyy 100 -0.164813 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.468285D-01
MO Center= -1.1D-01, 8.5D-11, 6.0D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.199562 1 Lu fxxy 67 -1.149581 1 Lu fxxz
76 0.550463 1 Lu fxxy 77 -0.527527 1 Lu fxxz
86 0.390723 1 Lu fxxy 87 -0.374443 1 Lu fxxz
71 -0.299866 1 Lu fyyy 73 -0.300371 1 Lu fyzz
72 0.287856 1 Lu fyyz 74 0.287372 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.468285D-01
MO Center= -1.1D-01, 5.1D-09, 5.3D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.199562 1 Lu fxxz 66 1.149581 1 Lu fxxy
77 0.550463 1 Lu fxxz 76 0.527527 1 Lu fxxy
87 0.390723 1 Lu fxxz 86 0.374443 1 Lu fxxy
72 -0.300371 1 Lu fyyz 74 -0.299866 1 Lu fzzz
71 -0.287372 1 Lu fyyy 73 -0.287855 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.462567D-01
MO Center= -9.2D-02, -4.0D-09, -4.2D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.012197 1 Lu fxyy 70 1.012197 1 Lu fxzz
65 -0.675268 1 Lu fxxx 78 0.464420 1 Lu fxyy
80 0.464420 1 Lu fxzz 88 0.332943 1 Lu fxyy
90 0.332942 1 Lu fxzz 75 -0.310832 1 Lu fxxx
85 -0.220634 1 Lu fxxx 98 0.120915 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.141485D-01
MO Center= 1.6D+00, -1.4D-09, -1.5D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.431982 2 F px 130 0.357790 2 F px
122 0.295317 2 F px 53 -0.152536 1 Lu dxx
68 -0.126979 1 Lu fxyy 70 -0.126979 1 Lu fxzz
23 0.115910 1 Lu px 8 0.110924 1 Lu s
9 -0.098094 1 Lu s 5 -0.090505 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.006973D-01
MO Center= 1.6D+00, -4.1D-11, -5.9D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308203 2 F py 128 -0.304614 2 F pz
131 0.282624 2 F py 132 -0.279333 2 F pz
123 0.212140 2 F py 124 -0.209670 2 F pz
54 0.129969 1 Lu dxy 55 -0.128455 1 Lu dxz
66 -0.097803 1 Lu fxxy 67 0.096664 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.006973D-01
MO Center= 1.6D+00, 5.2D-10, 5.3D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308203 2 F pz 127 0.304614 2 F py
132 0.282624 2 F pz 131 0.279333 2 F py
124 0.212140 2 F pz 123 0.209670 2 F py
55 0.129969 1 Lu dxz 54 0.128455 1 Lu dxy
67 -0.097803 1 Lu fxxz 66 -0.096664 1 Lu fxxy
Vector 26 Occ=0.000000D+00 E=-3.569242D-01
MO Center= -2.9D-01, 2.4D-08, 2.4D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.724223 1 Lu s 8 -1.394085 1 Lu s
7 -0.926545 1 Lu s 133 -0.866401 2 F s
26 -0.716164 1 Lu px 6 0.625750 1 Lu s
29 0.548570 1 Lu px 50 0.432034 1 Lu dyy
52 0.432034 1 Lu dzz 98 0.324819 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.635271D-01
MO Center= -1.3D-01, 1.8D-08, 1.8D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588698 1 Lu dyy 58 -0.588698 1 Lu dzz
50 0.284260 1 Lu dyy 52 -0.284260 1 Lu dzz
62 0.248481 1 Lu dyy 64 -0.248481 1 Lu dzz
38 -0.189197 1 Lu dyy 40 0.189197 1 Lu dzz
108 -0.085206 1 Lu gxxyy 110 0.085206 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.635187D-01
MO Center= -1.3D-01, 1.6D-08, 1.6D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177030 1 Lu dyz 51 0.568522 1 Lu dyz
63 0.497352 1 Lu dyz 39 -0.378373 1 Lu dyz
109 -0.170316 1 Lu gxxyz 116 -0.151903 1 Lu gyyyz
118 -0.151903 1 Lu gyzzz 45 0.097532 1 Lu dyz
99 -0.059717 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.324422D-01
MO Center= -1.0D+00, -1.1D-07, -1.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.929747 1 Lu px 29 0.772978 1 Lu px
95 -0.548508 1 Lu fxxx 98 -0.544796 1 Lu fxyy
100 -0.544796 1 Lu fxzz 53 -0.402356 1 Lu dxx
133 -0.402515 2 F s 85 -0.314271 1 Lu fxxx
88 -0.314260 1 Lu fxyy 90 -0.314260 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.318064D-01
MO Center= -6.5D-01, 1.0D-07, 1.0D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.854105 1 Lu py 28 0.856564 1 Lu pz
54 -0.669467 1 Lu dxy 55 -0.671394 1 Lu dxz
101 -0.403330 1 Lu fyyy 102 -0.404482 1 Lu fyyz
103 -0.403321 1 Lu fyzz 104 -0.404491 1 Lu fzzz
96 -0.386586 1 Lu fxxy 97 -0.387699 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.318064D-01
MO Center= -6.5D-01, -8.6D-09, -9.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.856564 1 Lu py 28 -0.854105 1 Lu pz
54 -0.671394 1 Lu dxy 55 0.669467 1 Lu dxz
101 -0.404491 1 Lu fyyy 102 0.403321 1 Lu fyyz
103 -0.404482 1 Lu fyzz 104 0.403330 1 Lu fzzz
96 -0.387699 1 Lu fxxy 97 0.386586 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.855099D-01
MO Center= 4.6D-01, -2.7D-08, -2.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.622307 1 Lu dxy 30 0.566939 1 Lu py
27 0.542742 1 Lu py 61 0.464610 1 Lu dxz
31 0.423273 1 Lu pz 54 0.412352 1 Lu dxy
28 0.405208 1 Lu pz 96 -0.374360 1 Lu fxxy
55 0.307859 1 Lu dxz 97 -0.279495 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.855099D-01
MO Center= 4.6D-01, -2.3D-10, -5.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.622307 1 Lu dxz 31 0.566939 1 Lu pz
28 0.542742 1 Lu pz 60 -0.464610 1 Lu dxy
30 -0.423273 1 Lu py 55 0.412352 1 Lu dxz
27 -0.405208 1 Lu py 97 -0.374360 1 Lu fxxz
54 -0.307859 1 Lu dxy 96 0.279495 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.706298D-02
MO Center= 1.7D+00, 1.0D-08, 1.0D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.569123 1 Lu s 133 -1.443526 2 F s
29 0.934699 1 Lu px 9 0.800091 1 Lu s
32 0.715825 1 Lu px 62 -0.525297 1 Lu dyy
64 -0.525297 1 Lu dzz 56 -0.440138 1 Lu dyy
58 -0.440138 1 Lu dzz 59 0.410726 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.523049D-03
MO Center= -2.3D+00, -1.3D-07, -1.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667977 1 Lu s 62 -1.372504 1 Lu dyy
64 -1.372504 1 Lu dzz 9 1.264433 1 Lu s
59 -1.204951 1 Lu dxx 53 -0.890246 1 Lu dxx
29 0.870784 1 Lu px 32 -0.869258 1 Lu px
56 -0.676353 1 Lu dyy 58 -0.676353 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 7.674823D-04
MO Center= 3.6D-01, 1.0D-07, 9.1D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.032040 1 Lu py 30 0.948001 1 Lu py
34 -0.948205 1 Lu pz 31 0.870992 1 Lu pz
60 -0.350617 1 Lu dxy 61 -0.322135 1 Lu dxz
54 0.292352 1 Lu dxy 55 0.268603 1 Lu dxz
24 -0.258118 1 Lu py 25 -0.237151 1 Lu pz
Vector 37 Occ=0.000000D+00 E= 7.674824D-04
MO Center= 3.6D-01, -8.1D-09, 8.2D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.032040 1 Lu pz 31 -0.948001 1 Lu pz
33 -0.948205 1 Lu py 30 0.870992 1 Lu py
61 0.350617 1 Lu dxz 60 -0.322135 1 Lu dxy
55 -0.292352 1 Lu dxz 54 0.268603 1 Lu dxy
25 0.258118 1 Lu pz 24 -0.237151 1 Lu py
Vector 38 Occ=0.000000D+00 E= 2.702173D-02
MO Center= 8.0D-01, 3.9D-08, 3.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.666378 1 Lu px 133 -2.883153 2 F s
10 -2.454959 1 Lu s 59 2.145409 1 Lu dxx
9 1.827503 1 Lu s 26 -1.279316 1 Lu px
32 -1.242267 1 Lu px 134 0.848543 2 F px
62 0.663016 1 Lu dyy 64 0.663016 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.171007D-02
MO Center= -5.5D-01, -2.6D-09, -2.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.330750 1 Lu py 28 1.288048 1 Lu pz
60 -1.293334 1 Lu dxy 61 -1.251832 1 Lu dxz
30 -0.712150 1 Lu py 31 -0.689298 1 Lu pz
54 0.588995 1 Lu dxy 101 -0.580557 1 Lu fyyy
103 -0.580608 1 Lu fyzz 55 0.570094 1 Lu dxz
Vector 40 Occ=0.000000D+00 E= 7.171007D-02
MO Center= -5.5D-01, 1.4D-08, 1.4D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.330750 1 Lu pz 27 1.288048 1 Lu py
61 1.293334 1 Lu dxz 60 -1.251832 1 Lu dxy
31 0.712150 1 Lu pz 30 -0.689298 1 Lu py
55 -0.588995 1 Lu dxz 102 0.580608 1 Lu fyyz
104 0.580557 1 Lu fzzz 54 0.570094 1 Lu dxy
Vector 41 Occ=0.000000D+00 E= 8.229928D-02
MO Center= -1.2D-01, -9.5D-09, -9.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827456 1 Lu dyz 57 -0.859172 1 Lu dyz
51 -0.436905 1 Lu dyz 39 0.338365 1 Lu dyz
45 -0.150210 1 Lu dyz 116 -0.064995 1 Lu gyyyz
118 -0.064995 1 Lu gyzzz 109 -0.058629 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.242515D-02
MO Center= -1.2D-01, -1.1D-08, -1.1D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913739 1 Lu dyy 64 -0.913739 1 Lu dzz
56 -0.429408 1 Lu dyy 58 0.429408 1 Lu dzz
50 -0.218397 1 Lu dyy 52 0.218397 1 Lu dzz
38 0.169165 1 Lu dyy 40 -0.169165 1 Lu dzz
44 -0.075118 1 Lu dyy 46 0.075118 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.810667D-02
MO Center= 1.1D-01, 7.8D-09, 7.8D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.385847 1 Lu s 133 -2.128687 2 F s
59 1.425268 1 Lu dxx 134 1.218045 2 F px
29 1.135982 1 Lu px 26 0.914958 1 Lu px
62 -0.694625 1 Lu dyy 64 -0.694625 1 Lu dzz
53 -0.603290 1 Lu dxx 10 -0.366394 1 Lu s
Vector 44 Occ=0.000000D+00 E= 1.411156D-01
MO Center= 6.1D-01, -7.0D-10, -7.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.917676 1 Lu s 59 -2.750285 1 Lu dxx
10 1.963080 1 Lu s 62 -1.448384 1 Lu dyy
64 -1.448384 1 Lu dzz 133 1.423699 2 F s
134 1.310362 2 F px 26 0.902296 1 Lu px
32 -0.884286 1 Lu px 56 -0.844317 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.701346D-01
MO Center= 1.5D+00, -8.2D-09, -6.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.797315 2 F py 60 -1.631441 1 Lu dxy
136 1.304924 2 F pz 61 -1.184493 1 Lu dxz
30 -0.692600 1 Lu py 31 -0.502856 1 Lu pz
131 -0.446945 2 F py 132 -0.324500 2 F pz
27 0.298407 1 Lu py 33 -0.266290 1 Lu py
Vector 46 Occ=0.000000D+00 E= 1.701346D-01
MO Center= 1.5D+00, -4.0D-10, -2.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.797315 2 F pz 61 -1.631441 1 Lu dxz
135 -1.304924 2 F py 60 1.184493 1 Lu dxy
31 -0.692600 1 Lu pz 30 0.502856 1 Lu py
132 -0.446945 2 F pz 131 0.324500 2 F py
28 0.298407 1 Lu pz 34 -0.266290 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.899634D-01
MO Center= 6.9D-01, 1.7D-08, 1.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.194204 1 Lu s 9 2.619362 1 Lu s
62 -2.610869 1 Lu dyy 64 -2.610869 1 Lu dzz
59 -2.243046 1 Lu dxx 134 -1.552374 2 F px
133 1.213736 2 F s 56 -1.080245 1 Lu dyy
58 -1.080245 1 Lu dzz 53 -0.939993 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.123197D-01
MO Center= 1.0D+00, -3.5D-09, -3.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.113985 2 F s 9 -11.455990 1 Lu s
29 -6.902817 1 Lu px 134 -4.580482 2 F px
129 -3.230017 2 F s 59 -2.252765 1 Lu dxx
26 -1.642844 1 Lu px 62 1.425020 1 Lu dyy
64 1.425020 1 Lu dzz 56 1.025369 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.808083D-01
MO Center= -2.4D-01, -1.8D-08, -1.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.054260 1 Lu py 28 6.000706 1 Lu pz
96 -2.371848 1 Lu fxxy 97 -2.350868 1 Lu fxxz
30 -2.319751 1 Lu py 101 -2.325165 1 Lu fyyy
103 -2.325378 1 Lu fyzz 31 -2.299231 1 Lu pz
102 -2.304809 1 Lu fyyz 104 -2.304597 1 Lu fzzz
Vector 50 Occ=0.000000D+00 E= 3.808083D-01
MO Center= -2.4D-01, -3.4D-09, -3.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -6.054260 1 Lu pz 27 6.000706 1 Lu py
97 2.371848 1 Lu fxxz 96 -2.350868 1 Lu fxxy
31 2.319751 1 Lu pz 102 2.325378 1 Lu fyyz
104 2.325165 1 Lu fzzz 30 -2.299231 1 Lu py
101 -2.304597 1 Lu fyyy 103 -2.304809 1 Lu fyzz
Vector 51 Occ=0.000000D+00 E= 4.301382D-01
MO Center= -2.8D-01, -3.2D-09, -3.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.778265 1 Lu px 29 -4.895866 1 Lu px
95 -3.888743 1 Lu fxxx 98 -3.699057 1 Lu fxyy
100 -3.699057 1 Lu fxzz 133 3.244419 2 F s
88 -1.506939 1 Lu fxyy 90 -1.506939 1 Lu fxzz
85 -1.478924 1 Lu fxxx 59 -1.292781 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.483437D-01
MO Center= -2.5D-01, 4.3D-09, 4.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.414296 1 Lu s 53 -4.520898 1 Lu dxx
56 -4.470712 1 Lu dyy 58 -4.470712 1 Lu dzz
59 -4.314843 1 Lu dxx 62 -4.167076 1 Lu dyy
64 -4.167076 1 Lu dzz 10 3.925542 1 Lu s
47 -1.209396 1 Lu dxx 50 -1.180943 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.225418 0.000000 -0.000000 -0.003046 -0.000000 -0.000000
2 F 3.308449 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 464.9 date: Sun Oct 17 15:34:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546690634
One electron energy = -2595.628206079169
Coulomb energy = 1225.887654082344
Exchange-Corr. energy = -76.270077264397
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001718100
Total iterative time = 11.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, 1.1D-03, -7.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 5.3D-03, 5.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.346132 1 Lu fyyz 73 0.887638 1 Lu fyzz
82 0.618796 1 Lu fyyz 74 -0.448888 1 Lu fzzz
92 0.444108 1 Lu fyyz 83 0.408034 1 Lu fyzz
71 -0.295990 1 Lu fyyy 93 0.292845 1 Lu fyzz
84 -0.206305 1 Lu fzzz 102 0.166399 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 5.3D-03, -5.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.346139 1 Lu fyzz 72 -0.887634 1 Lu fyyz
83 0.618799 1 Lu fyzz 71 -0.448881 1 Lu fyyy
93 0.444110 1 Lu fyzz 82 -0.408031 1 Lu fyyz
74 0.295995 1 Lu fzzz 92 -0.292843 1 Lu fyyz
81 -0.206302 1 Lu fyyy 103 0.166400 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, 5.3D-03, 9.5D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, 5.3D-03, -3.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317237 1 Lu fxyy 70 -1.317300 1 Lu fxzz
78 0.605796 1 Lu fxyy 80 -0.605824 1 Lu fxzz
88 0.432547 1 Lu fxyy 90 -0.432567 1 Lu fxzz
98 0.162778 1 Lu fxyy 100 -0.162785 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, 5.3D-03, -2.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.660989 1 Lu fxxz 77 0.762402 1 Lu fxxz
87 0.545419 1 Lu fxxz 72 -0.416196 1 Lu fyyz
74 -0.415386 1 Lu fzzz 97 0.211053 1 Lu fxxz
82 -0.192840 1 Lu fyyz 84 -0.192466 1 Lu fzzz
92 -0.135912 1 Lu fyyz 94 -0.135646 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, 5.3D-03, 3.6D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.660942 1 Lu fxxy 76 0.762381 1 Lu fxxy
86 0.545404 1 Lu fxxy 71 -0.415368 1 Lu fyyy
73 -0.416203 1 Lu fyzz 96 0.211047 1 Lu fxxy
81 -0.192458 1 Lu fyyy 83 -0.192843 1 Lu fyzz
91 -0.135640 1 Lu fyyy 93 -0.135915 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, 5.2D-03, -1.2D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011202 1 Lu fxyy 70 1.011210 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460981 1 Lu fxyy
80 0.460984 1 Lu fxzz 88 0.326242 1 Lu fxyy
90 0.326244 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116084 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, 5.1D-04, 7.1D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130462 1 Lu fxyy 70 -0.130467 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 3.1D-04, -3.8D-08, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434130 2 F pz 132 0.400216 2 F pz
124 0.299350 2 F pz 55 0.175857 1 Lu dxz
67 -0.140084 1 Lu fxxz 49 0.085425 1 Lu dxz
37 -0.078602 1 Lu dxz 25 -0.063349 1 Lu pz
77 -0.063383 1 Lu fxxz 28 0.060405 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 3.0D-04, 3.7D-08, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434129 2 F py 131 0.400214 2 F py
123 0.299349 2 F py 54 0.175855 1 Lu dxy
66 -0.140081 1 Lu fxxy 48 0.085424 1 Lu dxy
36 -0.078601 1 Lu dxy 24 -0.063349 1 Lu py
76 -0.063381 1 Lu fxxy 27 0.060405 1 Lu py
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, 6.1D-03, 1.5D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157826 1 Lu dyy 58 0.157827 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, 5.5D-03, 9.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477366 1 Lu dyy 58 -0.477369 1 Lu dzz
62 0.298233 1 Lu dyy 64 -0.298235 1 Lu dzz
50 0.257008 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199178 1 Lu dyy 40 0.199179 1 Lu dzz
44 0.070892 1 Lu dyy 46 -0.070893 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, 5.5D-03, 1.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596541 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 6.9D-03, -2.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684694 1 Lu dxz 61 0.539516 1 Lu dxz
28 -0.418836 1 Lu pz 31 -0.398799 1 Lu pz
49 0.355733 1 Lu dxz 37 -0.276665 1 Lu dxz
34 -0.225849 1 Lu pz 102 0.189491 1 Lu fyyz
104 0.189480 1 Lu fzzz 25 0.185379 1 Lu pz
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 7.3D-03, 2.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684686 1 Lu dxy 60 0.539511 1 Lu dxy
27 -0.418835 1 Lu py 30 -0.398799 1 Lu py
48 0.355730 1 Lu dxy 36 -0.276662 1 Lu dxy
33 -0.225849 1 Lu py 101 0.189479 1 Lu fyyy
103 0.189490 1 Lu fyzz 24 0.185379 1 Lu py
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, 7.7D-03, -5.5D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229553 1 Lu dyy
58 0.229556 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210231 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, 4.0D-03, 3.2D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704672 1 Lu dxz 61 0.486450 1 Lu dxz
28 0.454771 1 Lu pz 34 0.444377 1 Lu pz
31 0.378734 1 Lu pz 49 0.380188 1 Lu dxz
37 -0.296694 1 Lu dxz 97 -0.276816 1 Lu fxxz
136 -0.187286 2 F pz 102 -0.181398 1 Lu fyyz
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, 3.9D-03, -3.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704664 1 Lu dxy 60 0.486445 1 Lu dxy
27 0.454769 1 Lu py 33 0.444375 1 Lu py
30 0.378733 1 Lu py 48 0.380184 1 Lu dxy
36 -0.296690 1 Lu dxy 96 -0.276814 1 Lu fxxy
135 -0.187285 2 F py 101 -0.181363 1 Lu fyyy
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, 5.0D-03, 3.4D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616447 1 Lu dyy 58 -0.616448 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187986 1 Lu dyy 52 -0.187987 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, 5.9D-03, -6.4D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402053 1 Lu fxyy
100 -0.402051 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 4.9D-03, 2.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.885349 1 Lu py 33 -1.561078 1 Lu py
27 -1.457671 1 Lu py 101 0.673009 1 Lu fyyy
103 0.673002 1 Lu fyzz 96 0.644476 1 Lu fxxy
24 -0.637162 1 Lu py 86 0.391700 1 Lu fxxy
91 0.383050 1 Lu fyyy 93 0.383051 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 5.2D-03, -2.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.885357 1 Lu pz 34 -1.561084 1 Lu pz
28 -1.457677 1 Lu pz 102 0.673004 1 Lu fyyz
104 0.673012 1 Lu fzzz 97 0.644478 1 Lu fxxz
25 -0.637164 1 Lu pz 87 0.391701 1 Lu fxxz
92 0.383053 1 Lu fyyz 94 0.383051 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, 5.4D-03, 1.5D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841258 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530526 1 Lu fxyy 100 0.530529 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, 4.9D-03, 8.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034070 1 Lu gyyyz 118 0.034069 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, 4.9D-03, 5.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933685 1 Lu dyy 64 -0.933677 1 Lu dzz
56 -0.507634 1 Lu dyy 58 0.507625 1 Lu dzz
50 -0.236494 1 Lu dyy 52 0.236490 1 Lu dzz
38 0.162940 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060031 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, 5.9D-03, 6.2D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068554 1 Lu dxz 55 -0.998212 1 Lu dxz
49 -0.427757 1 Lu dxz 37 0.294961 1 Lu dxz
31 0.192543 1 Lu pz 136 -0.129885 2 F pz
43 -0.106840 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068657 1 Lu pz 112 0.053124 1 Lu gxyyz
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, 6.0D-03, -2.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068526 1 Lu dxy 54 -0.998199 1 Lu dxy
48 -0.427752 1 Lu dxy 36 0.294957 1 Lu dxy
30 0.192541 1 Lu py 135 -0.129885 2 F py
42 -0.106839 1 Lu dxy 131 -0.086548 2 F py
24 -0.068656 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 43 Occ=0.000000D+00 E= 6.755363D-02
MO Center= 5.2D-01, 3.5D-03, -2.5D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668290 1 Lu dyy
64 -1.668301 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, 7.7D-03, 7.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179225 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802564 1 Lu dyy
64 -2.802555 1 Lu dzz 56 -1.582305 1 Lu dyy
58 -1.582309 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781305 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, -1.4D-03, 1.9D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929783 1 Lu dyy 64 -0.929792 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 2.6D-04, -3.8D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237372 2 F pz 61 -1.937679 1 Lu dxz
31 -0.861137 1 Lu pz 132 -0.557885 2 F pz
34 -0.272607 1 Lu pz 55 0.118933 1 Lu dxz
124 -0.112726 2 F pz 128 -0.100391 2 F pz
49 0.076006 1 Lu dxz 97 0.068785 1 Lu fxxz
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 2.4D-04, 4.0D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237362 2 F py 60 -1.937656 1 Lu dxy
30 -0.861133 1 Lu py 131 -0.557883 2 F py
33 -0.272605 1 Lu py 54 0.118932 1 Lu dxy
123 -0.112725 2 F py 127 -0.100390 2 F py
48 0.076005 1 Lu dxy 96 0.068783 1 Lu fxxy
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, 2.0D-03, -5.3D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684467 1 Lu dyy
64 0.684495 1 Lu dzz 56 0.520288 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, 5.3D-03, 2.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437885 1 Lu pz 102 -3.260397 1 Lu fyyz
104 -3.260398 1 Lu fzzz 97 -3.213335 1 Lu fxxz
31 -3.172100 1 Lu pz 87 -1.374378 1 Lu fxxz
92 -1.364296 1 Lu fyyz 94 -1.364291 1 Lu fzzz
34 0.867348 1 Lu pz 77 -0.508393 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, 5.2D-03, -2.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437855 1 Lu py 101 -3.260386 1 Lu fyyy
103 -3.260386 1 Lu fyzz 96 -3.213324 1 Lu fxxy
30 -3.172088 1 Lu py 86 -1.374372 1 Lu fxxy
91 -1.364286 1 Lu fyyy 93 -1.364291 1 Lu fyzz
33 0.867345 1 Lu py 76 -0.508391 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, 4.6D-03, -2.7D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601642 1 Lu fxyy
100 -3.601637 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500219 1 Lu fxyy
90 -1.500220 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694289D-01
MO Center= -1.8D-01, 5.5D-03, 4.8D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958686 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461988 1 Lu dyy 58 -4.461986 1 Lu dzz
62 -4.112087 1 Lu dyy 64 -4.112089 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416224 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, 1.1D-03, -1.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 5.3D-03, 1.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.333258 1 Lu fyyz 73 0.906300 1 Lu fyzz
82 0.613834 1 Lu fyyz 74 -0.444575 1 Lu fzzz
92 0.437240 1 Lu fyyz 83 0.417262 1 Lu fyzz
71 -0.302200 1 Lu fyyy 93 0.297220 1 Lu fyzz
84 -0.204668 1 Lu fzzz 102 0.168628 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 5.3D-03, -1.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.333265 1 Lu fyzz 72 -0.906296 1 Lu fyyz
83 0.613838 1 Lu fyzz 71 -0.444568 1 Lu fyyy
93 0.437242 1 Lu fyzz 82 -0.417260 1 Lu fyyz
74 0.302205 1 Lu fzzz 92 -0.297218 1 Lu fyyz
81 -0.204665 1 Lu fyyy 103 0.168629 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, 5.3D-03, 2.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, 5.3D-03, 4.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317168 1 Lu fxyy 70 -1.317217 1 Lu fxzz
78 0.605772 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431640 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164877 1 Lu fxyy 100 -0.164883 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 5.3D-03, 1.6D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661094 1 Lu fxxz 77 0.762237 1 Lu fxxz
87 0.541006 1 Lu fxxz 72 -0.415948 1 Lu fyyz
74 -0.415237 1 Lu fzzz 97 0.210581 1 Lu fxxz
82 -0.192601 1 Lu fyyz 84 -0.192272 1 Lu fzzz
92 -0.138895 1 Lu fyyz 94 -0.138663 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 5.3D-03, -1.6D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661042 1 Lu fxxy 76 0.762214 1 Lu fxxy
86 0.540989 1 Lu fxxy 71 -0.415216 1 Lu fyyy
73 -0.415958 1 Lu fyzz 96 0.210574 1 Lu fxxy
81 -0.192262 1 Lu fyyy 83 -0.192605 1 Lu fyzz
91 -0.138656 1 Lu fyyy 93 -0.138898 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454829D-01
MO Center= -8.5D-02, 5.2D-03, -3.5D-10, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011803 1 Lu fxyy 70 1.011837 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464292 1 Lu fxyy
80 0.464307 1 Lu fxzz 88 0.333050 1 Lu fxyy
90 0.333061 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121019 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, 5.3D-04, 6.4D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129483 1 Lu fxyy 70 -0.129488 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 2.9D-04, -4.8D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433335 2 F py 131 0.397110 2 F py
123 0.298193 2 F py 54 0.182813 1 Lu dxy
66 -0.140447 1 Lu fxxy 48 0.091673 1 Lu dxy
36 -0.079985 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066661 1 Lu fxxy 27 0.062603 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 3.2D-04, 4.7D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433336 2 F pz 132 0.397112 2 F pz
124 0.298194 2 F pz 55 0.182815 1 Lu dxz
67 -0.140450 1 Lu fxxz 49 0.091674 1 Lu dxz
37 -0.079986 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066660 1 Lu fxxz 28 0.062597 1 Lu pz
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, 5.8D-03, 3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394787 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432354 1 Lu dyy
52 0.432356 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, 5.4D-03, -7.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588993 1 Lu dyy 58 -0.588996 1 Lu dzz
50 0.284212 1 Lu dyy 52 -0.284210 1 Lu dzz
62 0.248284 1 Lu dyy 64 -0.248289 1 Lu dzz
38 -0.189161 1 Lu dyy 40 0.189162 1 Lu dzz
108 -0.085278 1 Lu gxxyy 110 0.085276 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, 5.4D-03, -7.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, 2.5D-03, -5.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545818 1 Lu fxyy
100 -0.545816 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, 6.8D-03, -3.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.213025 1 Lu pz 55 -0.946783 1 Lu dxz
102 -0.572669 1 Lu fyyz 104 -0.572685 1 Lu fzzz
97 -0.549419 1 Lu fxxz 49 -0.450026 1 Lu dxz
31 0.340061 1 Lu pz 61 -0.322032 1 Lu dxz
37 0.302713 1 Lu dxz 87 -0.166775 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, 1.2D-02, 3.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.212954 1 Lu py 54 -0.946742 1 Lu dxy
101 -0.572655 1 Lu fyyy 103 -0.572639 1 Lu fyzz
96 -0.549391 1 Lu fxxy 48 -0.450007 1 Lu dxy
30 0.340051 1 Lu py 60 -0.322034 1 Lu dxy
36 0.302700 1 Lu dxy 86 -0.166773 1 Lu fxxy
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, 3.6D-03, 1.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779213 1 Lu dxz 31 0.705803 1 Lu pz
28 0.677690 1 Lu pz 55 0.518005 1 Lu dxz
97 -0.466984 1 Lu fxxz 102 -0.349648 1 Lu fyyz
104 -0.349556 1 Lu fzzz 49 0.317284 1 Lu dxz
37 -0.243352 1 Lu dxz 136 -0.240120 2 F pz
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, 3.4D-03, -1.1D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779196 1 Lu dxy 30 0.705798 1 Lu py
27 0.677712 1 Lu py 54 0.517993 1 Lu dxy
96 -0.466991 1 Lu fxxy 101 -0.349566 1 Lu fyyy
103 -0.349656 1 Lu fyzz 48 0.317278 1 Lu dxy
36 -0.243347 1 Lu dxy 135 -0.240115 2 F py
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, 2.1D-04, -5.0D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528753 1 Lu dyy
64 -0.528757 1 Lu dzz 56 -0.440632 1 Lu dyy
58 -0.440639 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046126D-03
MO Center= -2.3D+00, 1.2D-02, -1.2D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373619 1 Lu dyy
64 -1.373613 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678074 1 Lu dyy 58 -0.678077 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, 4.0D-03, 1.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400882 1 Lu pz 31 1.290176 1 Lu pz
61 -0.472906 1 Lu dxz 55 0.398104 1 Lu dxz
25 -0.351237 1 Lu pz 28 -0.248013 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176637 1 Lu dxz
136 -0.163840 2 F pz 87 0.145455 1 Lu fxxz
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, 3.4D-03, -8.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400875 1 Lu py 30 1.290169 1 Lu py
60 -0.472901 1 Lu dxy 54 0.398097 1 Lu dxy
24 -0.351239 1 Lu py 27 -0.248023 1 Lu py
21 -0.194233 1 Lu py 48 0.176634 1 Lu dxy
135 -0.163847 2 F py 86 0.145458 1 Lu fxxy
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, 2.2D-03, -3.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666155 1 Lu dyy 64 0.666142 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, 6.5D-03, -3.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850516 1 Lu pz 61 -1.793798 1 Lu dxz
31 -0.988993 1 Lu pz 55 0.819121 1 Lu dxz
102 -0.807424 1 Lu fyyz 104 -0.807350 1 Lu fzzz
97 -0.779919 1 Lu fxxz 34 0.714344 1 Lu pz
49 0.379244 1 Lu dxz 87 -0.367464 1 Lu fxxz
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, 6.7D-03, 2.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850506 1 Lu py 60 -1.793768 1 Lu dxy
30 -0.988987 1 Lu py 54 0.819108 1 Lu dxy
101 -0.807345 1 Lu fyyy 103 -0.807420 1 Lu fyzz
96 -0.779915 1 Lu fxxy 33 0.714342 1 Lu py
48 0.379238 1 Lu dxy 86 -0.367462 1 Lu fxxy
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, 5.3D-03, 1.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, 5.3D-03, 1.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913569 1 Lu dyy 64 -0.913838 1 Lu dzz
56 -0.429188 1 Lu dyy 58 0.429192 1 Lu dzz
50 -0.218339 1 Lu dyy 52 0.218337 1 Lu dzz
38 0.169147 1 Lu dyy 40 -0.169174 1 Lu dzz
44 -0.075140 1 Lu dyy 46 0.075136 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, 4.4D-03, -1.5D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709670 1 Lu dyy 64 -0.709427 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, 3.3D-03, 3.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414713 1 Lu dyy
64 -1.414698 1 Lu dzz 133 1.403402 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834050 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, 6.4D-04, 7.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227562 2 F pz 61 2.028847 1 Lu dxz
31 0.860124 1 Lu pz 132 0.551761 2 F pz
28 -0.359919 1 Lu pz 34 0.329509 1 Lu pz
102 0.156647 1 Lu fyyz 104 0.156629 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, 2.8D-04, -7.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227553 2 F py 60 2.028830 1 Lu dxy
30 0.860111 1 Lu py 131 0.551759 2 F py
27 -0.359892 1 Lu py 33 0.329513 1 Lu py
101 0.156617 1 Lu fyyy 103 0.156636 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, 3.4D-03, 8.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629031 1 Lu dyy 64 -2.629018 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095563 1 Lu dyy
58 -1.095567 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, 2.0D-03, 1.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428117 1 Lu dyy
64 1.428148 1 Lu dzz 56 1.021663 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, 5.7D-03, 7.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524506 1 Lu pz 97 -3.339413 1 Lu fxxz
31 -3.268436 1 Lu pz 102 -3.274070 1 Lu fyyz
104 -3.273778 1 Lu fzzz 92 -1.257939 1 Lu fyyz
94 -1.258007 1 Lu fzzz 87 -1.238376 1 Lu fxxz
34 0.943818 1 Lu pz 77 -0.439679 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, 5.5D-03, -7.4D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524454 1 Lu py 96 -3.339388 1 Lu fxxy
30 -3.268418 1 Lu py 101 -3.273756 1 Lu fyyy
103 -3.274047 1 Lu fyzz 91 -1.257997 1 Lu fyyy
93 -1.257929 1 Lu fyzz 86 -1.238366 1 Lu fxxy
33 0.943811 1 Lu py 76 -0.439676 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, 5.8D-03, 7.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704483 1 Lu fxyy
100 -3.704478 1 Lu fxzz 133 3.233310 2 F s
88 -1.508547 1 Lu fxyy 90 -1.508548 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, 5.6D-03, 4.8D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468551 1 Lu dyy 58 -4.468547 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210329 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.010000 -0.000000 0.000047 -0.000002 -0.000000
2 F 3.308449 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 486.2 date: Sun Oct 17 15:34:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546686556
One electron energy = -2595.628206022066
Coulomb energy = 1225.887654022353
Exchange-Corr. energy = -76.270077257430
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001711169
Total iterative time = 12.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, -1.1D-03, 3.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -5.3D-03, 5.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.325405 1 Lu fyyz 73 -0.918299 1 Lu fyzz
82 0.609268 1 Lu fyyz 74 -0.441976 1 Lu fzzz
92 0.437270 1 Lu fyyz 83 -0.422128 1 Lu fyzz
71 0.306214 1 Lu fyyy 93 -0.302960 1 Lu fyzz
84 -0.203128 1 Lu fzzz 102 0.163837 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -5.3D-03, -5.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.325412 1 Lu fyzz 72 0.918295 1 Lu fyyz
83 0.609271 1 Lu fyzz 71 -0.441969 1 Lu fyyy
93 0.437272 1 Lu fyzz 82 0.422126 1 Lu fyyz
74 -0.306219 1 Lu fzzz 92 0.302959 1 Lu fyyz
81 -0.203125 1 Lu fyyy 103 0.163838 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, -5.3D-03, 2.4D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, -5.3D-03, -8.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317237 1 Lu fxyy 70 -1.317300 1 Lu fxzz
78 0.605796 1 Lu fxyy 80 -0.605824 1 Lu fxzz
88 0.432547 1 Lu fxyy 90 -0.432567 1 Lu fxzz
98 0.162778 1 Lu fxyy 100 -0.162785 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, -5.3D-03, 7.6D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661005 1 Lu fxxz 77 0.762410 1 Lu fxxz
87 0.545424 1 Lu fxxz 72 -0.416200 1 Lu fyyz
74 -0.415390 1 Lu fzzz 97 0.211055 1 Lu fxxz
82 -0.192842 1 Lu fyyz 84 -0.192468 1 Lu fzzz
92 -0.135914 1 Lu fyyz 94 -0.135647 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, -5.3D-03, 3.0D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.660959 1 Lu fxxy 76 0.762389 1 Lu fxxy
86 0.545409 1 Lu fxxy 71 -0.415372 1 Lu fyyy
73 -0.416208 1 Lu fyzz 96 0.211049 1 Lu fxxy
81 -0.192460 1 Lu fyyy 83 -0.192845 1 Lu fyzz
91 -0.135641 1 Lu fyyy 93 -0.135916 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, -5.2D-03, -4.3D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011203 1 Lu fxyy 70 1.011210 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460981 1 Lu fxyy
80 0.460984 1 Lu fxzz 88 0.326242 1 Lu fxyy
90 0.326244 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116084 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, -5.1D-04, 2.2D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130462 1 Lu fxyy 70 -0.130467 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -3.1D-04, -9.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434135 2 F pz 132 0.400219 2 F pz
124 0.299353 2 F pz 55 0.175859 1 Lu dxz
67 -0.140086 1 Lu fxxz 49 0.085426 1 Lu dxz
37 -0.078603 1 Lu dxz 25 -0.063350 1 Lu pz
77 -0.063384 1 Lu fxxz 28 0.060406 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -3.0D-04, 8.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434133 2 F py 131 0.400218 2 F py
123 0.299352 2 F py 54 0.175856 1 Lu dxy
66 -0.140082 1 Lu fxxy 48 0.085425 1 Lu dxy
36 -0.078602 1 Lu dxy 24 -0.063350 1 Lu py
76 -0.063382 1 Lu fxxy 27 0.060406 1 Lu py
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, -6.1D-03, 1.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157826 1 Lu dyy 58 0.157827 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, -5.5D-03, 9.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477366 1 Lu dyy 58 -0.477369 1 Lu dzz
62 0.298233 1 Lu dyy 64 -0.298235 1 Lu dzz
50 0.257008 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199178 1 Lu dyy 40 0.199179 1 Lu dzz
44 0.070892 1 Lu dyy 46 -0.070893 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, -5.5D-03, 1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596540 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -6.9D-03, 1.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684701 1 Lu dxz 61 0.539522 1 Lu dxz
28 -0.418840 1 Lu pz 31 -0.398803 1 Lu pz
49 0.355737 1 Lu dxz 37 -0.276668 1 Lu dxz
34 -0.225852 1 Lu pz 102 0.189493 1 Lu fyyz
104 0.189482 1 Lu fzzz 25 0.185381 1 Lu pz
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -7.3D-03, -1.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684693 1 Lu dxy 60 0.539516 1 Lu dxy
27 -0.418839 1 Lu py 30 -0.398803 1 Lu py
48 0.355733 1 Lu dxy 36 -0.276665 1 Lu dxy
33 -0.225851 1 Lu py 101 0.189481 1 Lu fyyy
103 0.189492 1 Lu fyzz 24 0.185381 1 Lu py
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, -7.7D-03, -9.9D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229553 1 Lu dyy
58 0.229556 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210231 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, -4.0D-03, 2.3D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704674 1 Lu dxz 61 0.486451 1 Lu dxz
28 0.454773 1 Lu pz 34 0.444378 1 Lu pz
31 0.378736 1 Lu pz 49 0.380189 1 Lu dxz
37 -0.296695 1 Lu dxz 97 -0.276817 1 Lu fxxz
136 -0.187286 2 F pz 102 -0.181399 1 Lu fyyz
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, -3.9D-03, -2.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704666 1 Lu dxy 60 0.486446 1 Lu dxy
27 0.454771 1 Lu py 33 0.444377 1 Lu py
30 0.378734 1 Lu py 48 0.380185 1 Lu dxy
36 -0.296691 1 Lu dxy 96 -0.276815 1 Lu fxxy
135 -0.187286 2 F py 101 -0.181364 1 Lu fyyy
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, -5.0D-03, 6.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616447 1 Lu dyy 58 -0.616448 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187986 1 Lu dyy 52 -0.187987 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, -5.9D-03, 4.3D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402053 1 Lu fxyy
100 -0.402051 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -4.9D-03, 5.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.884963 1 Lu py 33 -1.560759 1 Lu py
27 -1.457373 1 Lu py 101 0.672872 1 Lu fyyy
103 0.672864 1 Lu fyzz 96 0.644344 1 Lu fxxy
24 -0.637031 1 Lu py 86 0.391619 1 Lu fxxy
91 0.382971 1 Lu fyyy 93 0.382973 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -5.2D-03, -5.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.884971 1 Lu pz 34 -1.560765 1 Lu pz
28 -1.457378 1 Lu pz 102 0.672866 1 Lu fyyz
104 0.672874 1 Lu fzzz 97 0.644346 1 Lu fxxz
25 -0.637034 1 Lu pz 87 0.391621 1 Lu fxxz
92 0.382974 1 Lu fyyz 94 0.382973 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, -5.4D-03, -1.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841258 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530526 1 Lu fxyy 100 0.530529 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, -4.9D-03, 1.0D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034070 1 Lu gyyyz 118 0.034069 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, -4.9D-03, 6.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933685 1 Lu dyy 64 -0.933677 1 Lu dzz
56 -0.507634 1 Lu dyy 58 0.507625 1 Lu dzz
50 -0.236494 1 Lu dyy 52 0.236490 1 Lu dzz
38 0.162940 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060031 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, -5.9D-03, 1.8D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068551 1 Lu dxz 55 -0.998211 1 Lu dxz
49 -0.427757 1 Lu dxz 37 0.294960 1 Lu dxz
31 0.192542 1 Lu pz 136 -0.129885 2 F pz
43 -0.106840 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068656 1 Lu pz 112 0.053124 1 Lu gxyyz
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, -6.0D-03, -3.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068523 1 Lu dxy 54 -0.998198 1 Lu dxy
48 -0.427751 1 Lu dxy 36 0.294956 1 Lu dxy
30 0.192541 1 Lu py 135 -0.129885 2 F py
42 -0.106838 1 Lu dxy 131 -0.086548 2 F py
24 -0.068656 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 43 Occ=0.000000D+00 E= 6.755362D-02
MO Center= 5.2D-01, -3.5D-03, -8.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668290 1 Lu dyy
64 -1.668300 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, -7.7D-03, 1.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179226 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802564 1 Lu dyy
64 -2.802555 1 Lu dzz 56 -1.582305 1 Lu dyy
58 -1.582309 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781305 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, 1.4D-03, 4.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929783 1 Lu dyy 64 -0.929792 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -2.6D-04, 7.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237356 2 F pz 61 -1.937666 1 Lu dxz
31 -0.861131 1 Lu pz 132 -0.557882 2 F pz
34 -0.272605 1 Lu pz 55 0.118932 1 Lu dxz
124 -0.112725 2 F pz 128 -0.100390 2 F pz
49 0.076006 1 Lu dxz 97 0.068785 1 Lu fxxz
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -2.4D-04, -7.5D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237347 2 F py 60 -1.937642 1 Lu dxy
30 -0.861127 1 Lu py 131 -0.557879 2 F py
33 -0.272603 1 Lu py 54 0.118931 1 Lu dxy
123 -0.112724 2 F py 127 -0.100390 2 F py
48 0.076005 1 Lu dxy 96 0.068783 1 Lu fxxy
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, -2.0D-03, -2.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684467 1 Lu dyy
64 0.684495 1 Lu dzz 56 0.520288 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, -5.3D-03, 9.8D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437945 1 Lu pz 102 -3.260420 1 Lu fyyz
104 -3.260421 1 Lu fzzz 97 -3.213357 1 Lu fxxz
31 -3.172122 1 Lu pz 87 -1.374387 1 Lu fxxz
92 -1.364305 1 Lu fyyz 94 -1.364301 1 Lu fzzz
34 0.867354 1 Lu pz 77 -0.508397 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, -5.2D-03, -9.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437915 1 Lu py 101 -3.260409 1 Lu fyyy
103 -3.260409 1 Lu fyzz 96 -3.213347 1 Lu fxxy
30 -3.172110 1 Lu py 86 -1.374382 1 Lu fxxy
91 -1.364296 1 Lu fyyy 93 -1.364300 1 Lu fyzz
33 0.867351 1 Lu py 76 -0.508395 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, -4.6D-03, -6.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601642 1 Lu fxyy
100 -3.601637 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500219 1 Lu fxyy
90 -1.500220 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694289D-01
MO Center= -1.8D-01, -5.5D-03, 5.4D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958686 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461988 1 Lu dyy 58 -4.461986 1 Lu dzz
62 -4.112087 1 Lu dyy 64 -4.112089 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416224 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, -1.1D-03, 6.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -5.3D-03, 1.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.310672 1 Lu fyyz 73 -0.938667 1 Lu fyzz
82 0.603436 1 Lu fyyz 74 -0.437044 1 Lu fzzz
83 -0.432164 1 Lu fyzz 92 0.429833 1 Lu fyyz
71 0.312992 1 Lu fyyy 93 -0.307834 1 Lu fyzz
84 -0.201201 1 Lu fzzz 102 0.165772 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -5.3D-03, -1.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.310679 1 Lu fyzz 72 0.938662 1 Lu fyyz
83 0.603439 1 Lu fyzz 71 -0.437037 1 Lu fyyy
82 0.432162 1 Lu fyyz 93 0.429835 1 Lu fyzz
74 -0.312997 1 Lu fzzz 92 0.307833 1 Lu fyyz
81 -0.201198 1 Lu fyyy 103 0.165772 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, -5.3D-03, 1.7D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, -5.3D-03, 1.2D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317168 1 Lu fxyy 70 -1.317217 1 Lu fxzz
78 0.605771 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431640 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164877 1 Lu fxyy 100 -0.164883 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -5.3D-03, 1.5D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661113 1 Lu fxxz 77 0.762246 1 Lu fxxz
87 0.541012 1 Lu fxxz 72 -0.415953 1 Lu fyyz
74 -0.415242 1 Lu fzzz 97 0.210583 1 Lu fxxz
82 -0.192603 1 Lu fyyz 84 -0.192274 1 Lu fzzz
92 -0.138896 1 Lu fyyz 94 -0.138665 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -5.3D-03, -1.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661062 1 Lu fxxy 76 0.762223 1 Lu fxxy
86 0.540995 1 Lu fxxy 71 -0.415221 1 Lu fyyy
73 -0.415963 1 Lu fyzz 96 0.210577 1 Lu fxxy
81 -0.192264 1 Lu fyyy 83 -0.192608 1 Lu fyzz
91 -0.138658 1 Lu fyyy 93 -0.138900 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454830D-01
MO Center= -8.5D-02, -5.2D-03, -1.4D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011803 1 Lu fxyy 70 1.011837 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464292 1 Lu fxyy
80 0.464307 1 Lu fxzz 88 0.333050 1 Lu fxyy
90 0.333061 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121019 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, -5.3D-04, 2.0D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129483 1 Lu fxyy 70 -0.129488 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -2.9D-04, -7.6D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433336 2 F py 131 0.397110 2 F py
123 0.298193 2 F py 54 0.182813 1 Lu dxy
66 -0.140447 1 Lu fxxy 48 0.091673 1 Lu dxy
36 -0.079985 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066661 1 Lu fxxy 27 0.062603 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -3.2D-04, 6.7D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433337 2 F pz 132 0.397112 2 F pz
124 0.298194 2 F pz 55 0.182815 1 Lu dxz
67 -0.140450 1 Lu fxxz 49 0.091675 1 Lu dxz
37 -0.079986 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066660 1 Lu fxxz 28 0.062597 1 Lu pz
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, -5.8D-03, -1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394787 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432354 1 Lu dyy
52 0.432356 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, -5.4D-03, -2.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588993 1 Lu dyy 58 -0.588996 1 Lu dzz
50 0.284212 1 Lu dyy 52 -0.284210 1 Lu dzz
62 0.248284 1 Lu dyy 64 -0.248289 1 Lu dzz
38 -0.189161 1 Lu dyy 40 0.189162 1 Lu dzz
108 -0.085278 1 Lu gxxyy 110 0.085276 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, -5.4D-03, -2.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, -2.5D-03, -1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545818 1 Lu fxyy
100 -0.545816 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, -6.8D-03, -3.2D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.213025 1 Lu pz 55 -0.946783 1 Lu dxz
102 -0.572669 1 Lu fyyz 104 -0.572685 1 Lu fzzz
97 -0.549419 1 Lu fxxz 49 -0.450026 1 Lu dxz
31 0.340061 1 Lu pz 61 -0.322032 1 Lu dxz
37 0.302713 1 Lu dxz 87 -0.166775 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, -1.2D-02, 3.3D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.212954 1 Lu py 54 -0.946742 1 Lu dxy
101 -0.572655 1 Lu fyyy 103 -0.572639 1 Lu fyzz
96 -0.549391 1 Lu fxxy 48 -0.450007 1 Lu dxy
30 0.340051 1 Lu py 60 -0.322034 1 Lu dxy
36 0.302700 1 Lu dxy 86 -0.166773 1 Lu fxxy
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, -3.6D-03, 7.7D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779213 1 Lu dxz 31 0.705803 1 Lu pz
28 0.677690 1 Lu pz 55 0.518005 1 Lu dxz
97 -0.466984 1 Lu fxxz 102 -0.349648 1 Lu fyyz
104 -0.349556 1 Lu fzzz 49 0.317284 1 Lu dxz
37 -0.243352 1 Lu dxz 136 -0.240120 2 F pz
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, -3.4D-03, -3.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779196 1 Lu dxy 30 0.705798 1 Lu py
27 0.677712 1 Lu py 54 0.517993 1 Lu dxy
96 -0.466991 1 Lu fxxy 101 -0.349566 1 Lu fyyy
103 -0.349656 1 Lu fyzz 48 0.317278 1 Lu dxy
36 -0.243347 1 Lu dxy 135 -0.240115 2 F py
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, -2.1D-04, -1.2D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528753 1 Lu dyy
64 -0.528757 1 Lu dzz 56 -0.440632 1 Lu dyy
58 -0.440639 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046127D-03
MO Center= -2.3D+00, -1.2D-02, -5.5D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373619 1 Lu dyy
64 -1.373613 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678074 1 Lu dyy 58 -0.678077 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, -4.0D-03, 2.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400882 1 Lu pz 31 1.290176 1 Lu pz
61 -0.472906 1 Lu dxz 55 0.398104 1 Lu dxz
25 -0.351237 1 Lu pz 28 -0.248013 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176637 1 Lu dxz
136 -0.163840 2 F pz 87 0.145455 1 Lu fxxz
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, -3.4D-03, -1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400875 1 Lu py 30 1.290169 1 Lu py
60 -0.472901 1 Lu dxy 54 0.398097 1 Lu dxy
24 -0.351239 1 Lu py 27 -0.248023 1 Lu py
21 -0.194233 1 Lu py 48 0.176634 1 Lu dxy
135 -0.163847 2 F py 86 0.145458 1 Lu fxxy
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, -2.2D-03, -3.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666155 1 Lu dyy 64 0.666142 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, -6.5D-03, -2.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850516 1 Lu pz 61 -1.793798 1 Lu dxz
31 -0.988993 1 Lu pz 55 0.819121 1 Lu dxz
102 -0.807424 1 Lu fyyz 104 -0.807350 1 Lu fzzz
97 -0.779919 1 Lu fxxz 34 0.714344 1 Lu pz
49 0.379244 1 Lu dxz 87 -0.367464 1 Lu fxxz
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, -6.7D-03, 2.6D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850507 1 Lu py 60 -1.793769 1 Lu dxy
30 -0.988987 1 Lu py 54 0.819108 1 Lu dxy
101 -0.807345 1 Lu fyyy 103 -0.807420 1 Lu fyzz
96 -0.779915 1 Lu fxxy 33 0.714342 1 Lu py
48 0.379238 1 Lu dxy 86 -0.367462 1 Lu fxxy
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, -5.3D-03, 2.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, -5.3D-03, 2.6D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913569 1 Lu dyy 64 -0.913838 1 Lu dzz
56 -0.429188 1 Lu dyy 58 0.429192 1 Lu dzz
50 -0.218339 1 Lu dyy 52 0.218337 1 Lu dzz
38 0.169147 1 Lu dyy 40 -0.169174 1 Lu dzz
44 -0.075140 1 Lu dyy 46 0.075136 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, -4.4D-03, -8.4D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709670 1 Lu dyy 64 -0.709427 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, -3.3D-03, 5.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414714 1 Lu dyy
64 -1.414698 1 Lu dzz 133 1.403402 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834050 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, -6.4D-04, 7.4D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227562 2 F pz 61 2.028847 1 Lu dxz
31 0.860124 1 Lu pz 132 0.551762 2 F pz
28 -0.359919 1 Lu pz 34 0.329509 1 Lu pz
102 0.156647 1 Lu fyyz 104 0.156629 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, -2.8D-04, -6.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227553 2 F py 60 2.028830 1 Lu dxy
30 0.860111 1 Lu py 131 0.551759 2 F py
27 -0.359892 1 Lu py 33 0.329513 1 Lu py
101 0.156617 1 Lu fyyy 103 0.156636 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, -3.4D-03, -6.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629031 1 Lu dyy 64 -2.629018 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095563 1 Lu dyy
58 -1.095567 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, -2.0D-03, 3.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428117 1 Lu dyy
64 1.428148 1 Lu dzz 56 1.021663 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, -5.7D-03, 7.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524506 1 Lu pz 97 -3.339413 1 Lu fxxz
31 -3.268436 1 Lu pz 102 -3.274070 1 Lu fyyz
104 -3.273778 1 Lu fzzz 92 -1.257939 1 Lu fyyz
94 -1.258007 1 Lu fzzz 87 -1.238376 1 Lu fxxz
34 0.943818 1 Lu pz 77 -0.439679 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, -5.5D-03, -6.2D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524455 1 Lu py 96 -3.339388 1 Lu fxxy
30 -3.268418 1 Lu py 101 -3.273756 1 Lu fyyy
103 -3.274047 1 Lu fyzz 91 -1.257997 1 Lu fyyy
93 -1.257929 1 Lu fyzz 86 -1.238366 1 Lu fxxy
33 0.943811 1 Lu py 76 -0.439676 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, -5.8D-03, 1.1D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704483 1 Lu fxyy
100 -3.704478 1 Lu fxzz 133 3.233310 2 F s
88 -1.508547 1 Lu fxyy 90 -1.508548 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, -5.6D-03, 3.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468551 1 Lu dyy 58 -4.468547 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210329 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 -0.010000 -0.000000 0.000047 0.000002 -0.000000
2 F 3.308449 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 507.7 date: Sun Oct 17 15:34:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546701396
One electron energy = -2595.628206116400
Coulomb energy = 1225.887654112707
Exchange-Corr. energy = -76.270077268290
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001718100
Total iterative time = 12.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, -7.5D-11, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 6.3D-09, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.152461 1 Lu fyyz 73 1.127746 1 Lu fyzz
82 0.529769 1 Lu fyyz 83 0.518407 1 Lu fyzz
74 -0.384297 1 Lu fzzz 92 0.380213 1 Lu fyyz
71 -0.376064 1 Lu fyyy 93 0.372060 1 Lu fyzz
84 -0.176620 1 Lu fzzz 81 -0.172836 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -6.2D-09, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.152455 1 Lu fyzz 72 1.127752 1 Lu fyyz
83 -0.529766 1 Lu fyzz 82 0.518410 1 Lu fyyz
71 0.384303 1 Lu fyyy 93 -0.380212 1 Lu fyzz
74 -0.376058 1 Lu fzzz 92 0.372061 1 Lu fyyz
81 0.176622 1 Lu fyyy 84 -0.172833 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, 1.0D-10, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, -4.5D-11, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317300 1 Lu fxyy 70 -1.317237 1 Lu fxzz
78 0.605824 1 Lu fxyy 80 -0.605796 1 Lu fxzz
88 0.432567 1 Lu fxyy 90 -0.432547 1 Lu fxzz
98 0.162785 1 Lu fxyy 100 -0.162778 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, -2.4D-09, 5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.660989 1 Lu fxxy 76 0.762402 1 Lu fxxy
86 0.545419 1 Lu fxxy 71 -0.415386 1 Lu fyyy
73 -0.416196 1 Lu fyzz 96 0.211053 1 Lu fxxy
81 -0.192466 1 Lu fyyy 83 -0.192840 1 Lu fyzz
91 -0.135646 1 Lu fyyy 93 -0.135912 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, 3.6D-09, 5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.660943 1 Lu fxxz 77 0.762381 1 Lu fxxz
87 0.545404 1 Lu fxxz 72 -0.416204 1 Lu fyyz
74 -0.415368 1 Lu fzzz 97 0.211047 1 Lu fxxz
82 -0.192843 1 Lu fyyz 84 -0.192458 1 Lu fzzz
92 -0.135915 1 Lu fyyz 94 -0.135640 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, -1.2D-09, 5.2D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011210 1 Lu fxyy 70 1.011202 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460984 1 Lu fxyy
80 0.460981 1 Lu fxzz 88 0.326244 1 Lu fxyy
90 0.326242 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, 7.2D-10, 5.1D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130467 1 Lu fxyy 70 -0.130462 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -3.8D-08, 3.1D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434130 2 F py 131 0.400216 2 F py
123 0.299350 2 F py 54 0.175857 1 Lu dxy
66 -0.140084 1 Lu fxxy 48 0.085425 1 Lu dxy
36 -0.078602 1 Lu dxy 24 -0.063349 1 Lu py
76 -0.063383 1 Lu fxxy 27 0.060405 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 3.7D-08, 3.0D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434129 2 F pz 132 0.400214 2 F pz
124 0.299349 2 F pz 55 0.175855 1 Lu dxz
67 -0.140081 1 Lu fxxz 49 0.085424 1 Lu dxz
37 -0.078601 1 Lu dxz 25 -0.063349 1 Lu pz
77 -0.063381 1 Lu fxxz 28 0.060405 1 Lu pz
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, 1.4D-08, 6.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157827 1 Lu dyy 58 0.157826 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, 9.8D-09, 5.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477369 1 Lu dyy 58 -0.477366 1 Lu dzz
62 0.298235 1 Lu dyy 64 -0.298233 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257008 1 Lu dzz
38 -0.199179 1 Lu dyy 40 0.199178 1 Lu dzz
44 0.070893 1 Lu dyy 46 -0.070892 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, 1.3D-08, 5.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596541 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -2.2D-06, 6.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684694 1 Lu dxy 60 0.539516 1 Lu dxy
27 -0.418836 1 Lu py 30 -0.398799 1 Lu py
48 0.355733 1 Lu dxy 36 -0.276665 1 Lu dxy
33 -0.225849 1 Lu py 101 0.189480 1 Lu fyyy
103 0.189491 1 Lu fyzz 24 0.185379 1 Lu py
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 2.2D-06, 7.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684686 1 Lu dxz 61 0.539511 1 Lu dxz
28 -0.418835 1 Lu pz 31 -0.398799 1 Lu pz
49 0.355730 1 Lu dxz 37 -0.276662 1 Lu dxz
34 -0.225849 1 Lu pz 102 0.189490 1 Lu fyyz
104 0.189479 1 Lu fzzz 25 0.185379 1 Lu pz
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, -6.9D-10, 7.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229556 1 Lu dyy
58 0.229553 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210235 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, 3.2D-07, 4.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704672 1 Lu dxy 60 0.486450 1 Lu dxy
27 0.454771 1 Lu py 33 0.444377 1 Lu py
30 0.378734 1 Lu py 48 0.380188 1 Lu dxy
36 -0.296694 1 Lu dxy 96 -0.276816 1 Lu fxxy
135 -0.187286 2 F py 101 -0.181363 1 Lu fyyy
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, -3.1D-07, 3.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704664 1 Lu dxz 61 0.486445 1 Lu dxz
28 0.454769 1 Lu pz 34 0.444375 1 Lu pz
31 0.378733 1 Lu pz 49 0.380184 1 Lu dxz
37 -0.296690 1 Lu dxz 97 -0.276814 1 Lu fxxz
136 -0.187285 2 F pz 102 -0.181397 1 Lu fyyz
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, 4.7D-10, 5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616448 1 Lu dyy 58 -0.616447 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187987 1 Lu dyy 52 -0.187986 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, -5.9D-10, 5.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402051 1 Lu fxyy
100 -0.402053 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 2.2D-06, 4.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.885349 1 Lu pz 34 -1.561078 1 Lu pz
28 -1.457671 1 Lu pz 102 0.673001 1 Lu fyyz
104 0.673009 1 Lu fzzz 97 0.644476 1 Lu fxxz
25 -0.637162 1 Lu pz 87 0.391700 1 Lu fxxz
92 0.383051 1 Lu fyyz 94 0.383050 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -2.2D-06, 5.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.885356 1 Lu py 33 -1.561084 1 Lu py
27 -1.457677 1 Lu py 101 0.673012 1 Lu fyyy
103 0.673004 1 Lu fyzz 96 0.644478 1 Lu fxxy
24 -0.637164 1 Lu py 86 0.391701 1 Lu fxxy
91 0.383051 1 Lu fyyy 93 0.383053 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, 1.4D-09, 5.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841257 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530529 1 Lu fxyy 100 0.530526 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, 8.1D-09, 4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034069 1 Lu gyyyz 118 0.034070 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, 5.5D-09, 4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933677 1 Lu dyy 64 -0.933685 1 Lu dzz
56 -0.507625 1 Lu dyy 58 0.507634 1 Lu dzz
50 -0.236490 1 Lu dyy 52 0.236494 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162940 1 Lu dzz
44 -0.060031 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, 6.4D-09, 5.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068554 1 Lu dxy 54 -0.998212 1 Lu dxy
48 -0.427757 1 Lu dxy 36 0.294961 1 Lu dxy
30 0.192543 1 Lu py 135 -0.129885 2 F py
42 -0.106840 1 Lu dxy 131 -0.086548 2 F py
24 -0.068657 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, -2.3D-08, 6.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068526 1 Lu dxz 55 -0.998199 1 Lu dxz
49 -0.427752 1 Lu dxz 37 0.294957 1 Lu dxz
31 0.192541 1 Lu pz 136 -0.129885 2 F pz
43 -0.106839 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068656 1 Lu pz 112 0.053123 1 Lu gxyyz
Vector 43 Occ=0.000000D+00 E= 6.755363D-02
MO Center= 5.2D-01, -2.6D-09, 3.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668300 1 Lu dyy
64 -1.668290 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, 7.8D-09, 7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529581 1 Lu s 10 4.179225 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802555 1 Lu dyy
64 -2.802564 1 Lu dzz 56 -1.582309 1 Lu dyy
58 -1.582305 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781307 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, 1.9D-09, -1.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929792 1 Lu dyy 64 -0.929783 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -3.8D-09, 2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237372 2 F py 60 -1.937679 1 Lu dxy
30 -0.861137 1 Lu py 131 -0.557885 2 F py
33 -0.272607 1 Lu py 54 0.118933 1 Lu dxy
123 -0.112726 2 F py 127 -0.100391 2 F py
48 0.076006 1 Lu dxy 96 0.068785 1 Lu fxxy
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 4.0D-09, 2.4D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237362 2 F pz 61 -1.937656 1 Lu dxz
31 -0.861133 1 Lu pz 132 -0.557883 2 F pz
34 -0.272605 1 Lu pz 55 0.118932 1 Lu dxz
124 -0.112725 2 F pz 128 -0.100390 2 F pz
49 0.076005 1 Lu dxz 97 0.068783 1 Lu fxxz
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, -5.4D-10, 2.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731283 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684495 1 Lu dyy
64 0.684467 1 Lu dzz 56 0.520293 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, 2.3D-07, 5.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437885 1 Lu py 101 -3.260398 1 Lu fyyy
103 -3.260397 1 Lu fyzz 96 -3.213335 1 Lu fxxy
30 -3.172100 1 Lu py 86 -1.374378 1 Lu fxxy
91 -1.364291 1 Lu fyyy 93 -1.364296 1 Lu fyzz
33 0.867348 1 Lu py 76 -0.508393 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, -2.3D-07, 5.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437855 1 Lu pz 102 -3.260386 1 Lu fyyz
104 -3.260386 1 Lu fzzz 97 -3.213325 1 Lu fxxz
31 -3.172088 1 Lu pz 87 -1.374372 1 Lu fxxz
92 -1.364291 1 Lu fyyz 94 -1.364286 1 Lu fzzz
34 0.867345 1 Lu pz 77 -0.508391 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, -2.7D-09, 4.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601637 1 Lu fxyy
100 -3.601642 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500220 1 Lu fxyy
90 -1.500219 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694290D-01
MO Center= -1.8D-01, 4.7D-09, 5.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958685 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461986 1 Lu dyy 58 -4.461988 1 Lu dzz
62 -4.112088 1 Lu dyy 64 -4.112086 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416223 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, -1.1D-11, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 2.0D-09, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.165487 1 Lu fyyz 73 1.113823 1 Lu fyzz
82 0.536592 1 Lu fyyz 83 0.512806 1 Lu fyzz
74 -0.388624 1 Lu fzzz 92 0.382220 1 Lu fyyz
71 -0.371405 1 Lu fyyy 93 0.365277 1 Lu fyzz
84 -0.178910 1 Lu fzzz 81 -0.170983 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -1.9D-09, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.165481 1 Lu fyzz 72 1.113829 1 Lu fyyz
83 -0.536590 1 Lu fyzz 82 0.512809 1 Lu fyyz
71 0.388630 1 Lu fyyy 93 -0.382218 1 Lu fyzz
74 -0.371399 1 Lu fzzz 92 0.365279 1 Lu fyyz
81 0.178913 1 Lu fyyy 84 -0.170980 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, 2.4D-10, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, 3.7D-11, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317217 1 Lu fxyy 70 -1.317168 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605772 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431640 1 Lu fxzz
98 0.164883 1 Lu fxyy 100 -0.164877 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 1.6D-08, 5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661095 1 Lu fxxy 76 0.762238 1 Lu fxxy
86 0.541006 1 Lu fxxy 71 -0.415237 1 Lu fyyy
73 -0.415948 1 Lu fyzz 96 0.210581 1 Lu fxxy
81 -0.192272 1 Lu fyyy 83 -0.192601 1 Lu fyzz
91 -0.138663 1 Lu fyyy 93 -0.138895 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -1.6D-08, 5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661043 1 Lu fxxz 77 0.762214 1 Lu fxxz
87 0.540989 1 Lu fxxz 72 -0.415959 1 Lu fyyz
74 -0.415217 1 Lu fzzz 97 0.210575 1 Lu fxxz
82 -0.192606 1 Lu fyyz 84 -0.192262 1 Lu fzzz
92 -0.138898 1 Lu fyyz 94 -0.138656 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.454829D-01
MO Center= -8.5D-02, -3.5D-10, 5.2D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011837 1 Lu fxyy 70 1.011803 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464307 1 Lu fxyy
80 0.464292 1 Lu fxzz 88 0.333061 1 Lu fxyy
90 0.333050 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121023 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, 6.4D-10, 5.3D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129488 1 Lu fxyy 70 -0.129483 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -4.8D-08, 2.9D-04, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433335 2 F pz 132 0.397110 2 F pz
124 0.298193 2 F pz 55 0.182813 1 Lu dxz
67 -0.140447 1 Lu fxxz 49 0.091673 1 Lu dxz
37 -0.079985 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066661 1 Lu fxxz 28 0.062603 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 4.7D-08, 3.2D-04, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433336 2 F py 131 0.397112 2 F py
123 0.298194 2 F py 54 0.182815 1 Lu dxy
66 -0.140450 1 Lu fxxy 48 0.091674 1 Lu dxy
36 -0.079986 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066660 1 Lu fxxy 27 0.062597 1 Lu py
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, 3.2D-09, 5.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394788 1 Lu s
7 -0.926867 1 Lu s 133 -0.869659 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432356 1 Lu dyy
52 0.432354 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, -7.7D-09, 5.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588996 1 Lu dyy 58 -0.588993 1 Lu dzz
50 0.284210 1 Lu dyy 52 -0.284212 1 Lu dzz
62 0.248289 1 Lu dyy 64 -0.248284 1 Lu dzz
38 -0.189162 1 Lu dyy 40 0.189161 1 Lu dzz
108 -0.085276 1 Lu gxxyy 110 0.085278 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, -7.0D-09, 5.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, -5.2D-08, 2.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545816 1 Lu fxyy
100 -0.545818 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, -3.8D-06, 6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.213025 1 Lu py 54 -0.946783 1 Lu dxy
101 -0.572685 1 Lu fyyy 103 -0.572669 1 Lu fyzz
96 -0.549419 1 Lu fxxy 48 -0.450026 1 Lu dxy
30 0.340061 1 Lu py 60 -0.322032 1 Lu dxy
36 0.302713 1 Lu dxy 86 -0.166775 1 Lu fxxy
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, 3.9D-06, 1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.212954 1 Lu pz 55 -0.946742 1 Lu dxz
102 -0.572639 1 Lu fyyz 104 -0.572655 1 Lu fzzz
97 -0.549391 1 Lu fxxz 49 -0.450007 1 Lu dxz
31 0.340051 1 Lu pz 61 -0.322034 1 Lu dxz
37 0.302700 1 Lu dxz 87 -0.166773 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, 1.3D-07, 3.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779213 1 Lu dxy 30 0.705803 1 Lu py
27 0.677690 1 Lu py 54 0.518005 1 Lu dxy
96 -0.466984 1 Lu fxxy 101 -0.349556 1 Lu fyyy
103 -0.349648 1 Lu fyzz 48 0.317284 1 Lu dxy
36 -0.243352 1 Lu dxy 135 -0.240120 2 F py
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, -1.1D-07, 3.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779196 1 Lu dxz 31 0.705798 1 Lu pz
28 0.677712 1 Lu pz 55 0.517993 1 Lu dxz
97 -0.466991 1 Lu fxxz 102 -0.349656 1 Lu fyyz
104 -0.349566 1 Lu fzzz 49 0.317278 1 Lu dxz
37 -0.243347 1 Lu dxz 136 -0.240115 2 F pz
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, -5.0D-09, 2.1D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528757 1 Lu dyy
64 -0.528753 1 Lu dzz 56 -0.440639 1 Lu dyy
58 -0.440632 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046125D-03
MO Center= -2.3D+00, -1.1D-07, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373613 1 Lu dyy
64 -1.373619 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678077 1 Lu dyy 58 -0.678074 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, 1.0D-07, 4.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400882 1 Lu py 30 1.290176 1 Lu py
60 -0.472906 1 Lu dxy 54 0.398104 1 Lu dxy
24 -0.351237 1 Lu py 27 -0.248013 1 Lu py
21 -0.194233 1 Lu py 48 0.176637 1 Lu dxy
135 -0.163840 2 F py 86 0.145455 1 Lu fxxy
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, -7.6D-10, 3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400875 1 Lu pz 31 1.290169 1 Lu pz
61 -0.472901 1 Lu dxz 55 0.398097 1 Lu dxz
25 -0.351239 1 Lu pz 28 -0.248023 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176634 1 Lu dxz
136 -0.163847 2 F pz 87 0.145458 1 Lu fxxz
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, -3.5D-09, 2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666142 1 Lu dyy 64 0.666155 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, -3.1D-07, 6.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850516 1 Lu py 60 -1.793798 1 Lu dxy
30 -0.988993 1 Lu py 54 0.819121 1 Lu dxy
101 -0.807350 1 Lu fyyy 103 -0.807424 1 Lu fyzz
96 -0.779919 1 Lu fxxy 33 0.714344 1 Lu py
48 0.379244 1 Lu dxy 86 -0.367464 1 Lu fxxy
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, 2.9D-07, 6.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850506 1 Lu pz 61 -1.793768 1 Lu dxz
31 -0.988987 1 Lu pz 55 0.819108 1 Lu dxz
102 -0.807420 1 Lu fyyz 104 -0.807345 1 Lu fzzz
97 -0.779915 1 Lu fxxz 34 0.714342 1 Lu pz
49 0.379238 1 Lu dxz 87 -0.367462 1 Lu fxxz
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, 1.8D-08, 5.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, 1.7D-08, 5.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913838 1 Lu dyy 64 -0.913569 1 Lu dzz
56 -0.429192 1 Lu dyy 58 0.429188 1 Lu dzz
50 -0.218337 1 Lu dyy 52 0.218339 1 Lu dzz
38 0.169174 1 Lu dyy 40 -0.169147 1 Lu dzz
44 -0.075136 1 Lu dyy 46 0.075140 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, -1.5D-09, 4.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709427 1 Lu dyy 64 -0.709670 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, 3.3D-09, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414697 1 Lu dyy
64 -1.414713 1 Lu dzz 133 1.403403 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834055 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, 7.6D-08, 6.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227562 2 F py 60 2.028847 1 Lu dxy
30 0.860124 1 Lu py 131 0.551761 2 F py
27 -0.359919 1 Lu py 33 0.329509 1 Lu py
101 0.156629 1 Lu fyyy 103 0.156647 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, -7.6D-08, 2.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227553 2 F pz 61 2.028830 1 Lu dxz
31 0.860111 1 Lu pz 132 0.551759 2 F pz
28 -0.359892 1 Lu pz 34 0.329513 1 Lu pz
102 0.156636 1 Lu fyyz 104 0.156617 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, 8.1D-10, 3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629018 1 Lu dyy 64 -2.629031 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095567 1 Lu dyy
58 -1.095562 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, 1.2D-09, 2.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532703 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428148 1 Lu dyy
64 1.428117 1 Lu dzz 56 1.021668 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, 7.8D-08, 5.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524506 1 Lu py 96 -3.339413 1 Lu fxxy
30 -3.268436 1 Lu py 101 -3.273778 1 Lu fyyy
103 -3.274070 1 Lu fyzz 91 -1.258007 1 Lu fyyy
93 -1.257939 1 Lu fyzz 86 -1.238376 1 Lu fxxy
33 0.943818 1 Lu py 76 -0.439679 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, -7.4D-08, 5.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524454 1 Lu pz 97 -3.339388 1 Lu fxxz
31 -3.268418 1 Lu pz 102 -3.274047 1 Lu fyyz
104 -3.273756 1 Lu fzzz 92 -1.257929 1 Lu fyyz
94 -1.257997 1 Lu fzzz 87 -1.238366 1 Lu fxxz
34 0.943811 1 Lu pz 77 -0.439676 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, 7.3D-09, 5.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704478 1 Lu fxyy
100 -3.704483 1 Lu fxzz 133 3.233310 2 F s
88 -1.508548 1 Lu fxyy 90 -1.508547 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, 4.8D-09, 5.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419262 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468546 1 Lu dyy 58 -4.468550 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210327 1 Lu dxx 50 -1.180981 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 0.010000 0.000047 -0.000000 -0.000002
2 F 3.308449 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 529.0 date: Sun Oct 17 15:35:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546683449
One electron energy = -2595.628206017964
Coulomb energy = 1225.887654020729
Exchange-Corr. energy = -76.270077256802
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001711169
Total iterative time = 13.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, 3.9D-12, -1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 6.2D-09, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.162608 1 Lu fyyz 73 -1.117283 1 Lu fyzz
82 0.534433 1 Lu fyyz 83 -0.513598 1 Lu fyzz
74 -0.387681 1 Lu fzzz 92 0.383561 1 Lu fyyz
71 0.372574 1 Lu fyyy 93 -0.368608 1 Lu fyzz
84 -0.178175 1 Lu fzzz 81 0.171232 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -6.3D-09, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.162602 1 Lu fyzz 72 1.117288 1 Lu fyyz
83 0.534430 1 Lu fyzz 82 0.513600 1 Lu fyyz
71 -0.387687 1 Lu fyyy 93 0.383559 1 Lu fyzz
74 -0.372569 1 Lu fzzz 92 0.368609 1 Lu fyyz
81 -0.178178 1 Lu fyyy 84 -0.171229 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, 3.0D-11, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, -8.6D-11, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317300 1 Lu fxyy 70 -1.317237 1 Lu fxzz
78 0.605824 1 Lu fxyy 80 -0.605796 1 Lu fxzz
88 0.432567 1 Lu fxyy 90 -0.432547 1 Lu fxzz
98 0.162785 1 Lu fxyy 100 -0.162778 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, 7.3D-10, -5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661006 1 Lu fxxy 76 0.762410 1 Lu fxxy
86 0.545425 1 Lu fxxy 71 -0.415390 1 Lu fyyy
73 -0.416200 1 Lu fyzz 96 0.211055 1 Lu fxxy
81 -0.192468 1 Lu fyyy 83 -0.192842 1 Lu fyzz
91 -0.135647 1 Lu fyyy 93 -0.135914 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, 2.9D-09, -5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.660959 1 Lu fxxz 77 0.762389 1 Lu fxxz
87 0.545409 1 Lu fxxz 72 -0.416208 1 Lu fyyz
74 -0.415372 1 Lu fzzz 97 0.211050 1 Lu fxxz
82 -0.192845 1 Lu fyyz 84 -0.192460 1 Lu fzzz
92 -0.135916 1 Lu fyyz 94 -0.135641 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, -4.2D-09, -5.2D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011210 1 Lu fxyy 70 1.011203 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460984 1 Lu fxyy
80 0.460981 1 Lu fxzz 88 0.326244 1 Lu fxyy
90 0.326242 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, 2.1D-09, -5.1D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130467 1 Lu fxyy 70 -0.130462 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -9.5D-09, -3.1D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434135 2 F py 131 0.400219 2 F py
123 0.299353 2 F py 54 0.175859 1 Lu dxy
66 -0.140086 1 Lu fxxy 48 0.085426 1 Lu dxy
36 -0.078603 1 Lu dxy 24 -0.063350 1 Lu py
76 -0.063384 1 Lu fxxy 27 0.060406 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 8.6D-09, -3.0D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434133 2 F pz 132 0.400218 2 F pz
124 0.299352 2 F pz 55 0.175856 1 Lu dxz
67 -0.140082 1 Lu fxxz 49 0.085425 1 Lu dxz
37 -0.078602 1 Lu dxz 25 -0.063350 1 Lu pz
77 -0.063382 1 Lu fxxz 28 0.060406 1 Lu pz
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, 1.5D-08, -6.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157827 1 Lu dyy 58 0.157826 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, 9.7D-09, -5.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477369 1 Lu dyy 58 -0.477366 1 Lu dzz
62 0.298235 1 Lu dyy 64 -0.298233 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257008 1 Lu dzz
38 -0.199179 1 Lu dyy 40 0.199178 1 Lu dzz
44 0.070893 1 Lu dyy 46 -0.070892 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, 1.4D-08, -5.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596540 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 1.1D-06, -6.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684701 1 Lu dxy 60 0.539522 1 Lu dxy
27 -0.418840 1 Lu py 30 -0.398803 1 Lu py
48 0.355737 1 Lu dxy 36 -0.276668 1 Lu dxy
33 -0.225852 1 Lu py 101 0.189482 1 Lu fyyy
103 0.189493 1 Lu fyzz 24 0.185381 1 Lu py
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -1.2D-06, -7.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684693 1 Lu dxz 61 0.539516 1 Lu dxz
28 -0.418839 1 Lu pz 31 -0.398803 1 Lu pz
49 0.355733 1 Lu dxz 37 -0.276665 1 Lu dxz
34 -0.225851 1 Lu pz 102 0.189492 1 Lu fyyz
104 0.189481 1 Lu fzzz 25 0.185381 1 Lu pz
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, -1.0D-08, -7.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229556 1 Lu dyy
58 0.229553 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210235 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, 2.3D-07, -4.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704674 1 Lu dxy 60 0.486451 1 Lu dxy
27 0.454773 1 Lu py 33 0.444378 1 Lu py
30 0.378736 1 Lu py 48 0.380189 1 Lu dxy
36 -0.296695 1 Lu dxy 96 -0.276817 1 Lu fxxy
135 -0.187286 2 F py 101 -0.181364 1 Lu fyyy
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, -2.1D-07, -3.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704666 1 Lu dxz 61 0.486446 1 Lu dxz
28 0.454771 1 Lu pz 34 0.444377 1 Lu pz
31 0.378734 1 Lu pz 49 0.380185 1 Lu dxz
37 -0.296691 1 Lu dxz 97 -0.276815 1 Lu fxxz
136 -0.187286 2 F pz 102 -0.181397 1 Lu fyyz
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, 6.7D-09, -5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616449 1 Lu dyy 58 -0.616447 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187987 1 Lu dyy 52 -0.187986 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, 4.7D-10, -5.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402051 1 Lu fxyy
100 -0.402053 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 5.6D-06, -4.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.884963 1 Lu pz 34 -1.560759 1 Lu pz
28 -1.457373 1 Lu pz 102 0.672864 1 Lu fyyz
104 0.672871 1 Lu fzzz 97 0.644344 1 Lu fxxz
25 -0.637031 1 Lu pz 87 0.391619 1 Lu fxxz
92 0.382973 1 Lu fyyz 94 0.382971 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -5.6D-06, -5.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.884970 1 Lu py 33 -1.560765 1 Lu py
27 -1.457378 1 Lu py 101 0.672874 1 Lu fyyy
103 0.672866 1 Lu fyzz 96 0.644346 1 Lu fxxy
24 -0.637034 1 Lu py 86 0.391621 1 Lu fxxy
91 0.382973 1 Lu fyyy 93 0.382974 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, -1.3D-09, -5.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841258 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530529 1 Lu fxyy 100 0.530526 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, 1.0D-08, -4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034069 1 Lu gyyyz 118 0.034070 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, 6.2D-09, -4.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933677 1 Lu dyy 64 -0.933685 1 Lu dzz
56 -0.507625 1 Lu dyy 58 0.507634 1 Lu dzz
50 -0.236490 1 Lu dyy 52 0.236494 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162940 1 Lu dzz
44 -0.060031 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, 1.8D-08, -5.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068551 1 Lu dxy 54 -0.998211 1 Lu dxy
48 -0.427757 1 Lu dxy 36 0.294960 1 Lu dxy
30 0.192542 1 Lu py 135 -0.129885 2 F py
42 -0.106840 1 Lu dxy 131 -0.086548 2 F py
24 -0.068656 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, -3.9D-08, -6.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068523 1 Lu dxz 55 -0.998198 1 Lu dxz
49 -0.427751 1 Lu dxz 37 0.294956 1 Lu dxz
31 0.192541 1 Lu pz 136 -0.129885 2 F pz
43 -0.106838 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068656 1 Lu pz 112 0.053123 1 Lu gxyyz
Vector 43 Occ=0.000000D+00 E= 6.755362D-02
MO Center= 5.2D-01, -8.6D-09, -3.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668300 1 Lu dyy
64 -1.668290 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, 1.2D-08, -7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179226 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802555 1 Lu dyy
64 -2.802564 1 Lu dzz 56 -1.582309 1 Lu dyy
58 -1.582305 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781307 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, 4.3D-09, 1.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929792 1 Lu dyy 64 -0.929783 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 7.7D-08, -2.6D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237356 2 F py 60 -1.937666 1 Lu dxy
30 -0.861131 1 Lu py 131 -0.557882 2 F py
33 -0.272605 1 Lu py 54 0.118932 1 Lu dxy
123 -0.112725 2 F py 127 -0.100390 2 F py
48 0.076006 1 Lu dxy 96 0.068785 1 Lu fxxy
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -7.5D-08, -2.4D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237347 2 F pz 61 -1.937642 1 Lu dxz
31 -0.861127 1 Lu pz 132 -0.557879 2 F pz
34 -0.272603 1 Lu pz 55 0.118931 1 Lu dxz
124 -0.112724 2 F pz 128 -0.100390 2 F pz
49 0.076005 1 Lu dxz 97 0.068783 1 Lu fxxz
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, -2.3D-09, -2.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684495 1 Lu dyy
64 0.684467 1 Lu dzz 56 0.520293 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, 9.8D-08, -5.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437945 1 Lu py 101 -3.260421 1 Lu fyyy
103 -3.260420 1 Lu fyzz 96 -3.213357 1 Lu fxxy
30 -3.172122 1 Lu py 86 -1.374387 1 Lu fxxy
91 -1.364301 1 Lu fyyy 93 -1.364305 1 Lu fyzz
33 0.867354 1 Lu py 76 -0.508397 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, -9.5D-08, -5.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437915 1 Lu pz 102 -3.260409 1 Lu fyyz
104 -3.260409 1 Lu fzzz 97 -3.213347 1 Lu fxxz
31 -3.172110 1 Lu pz 87 -1.374382 1 Lu fxxz
92 -1.364300 1 Lu fyyz 94 -1.364296 1 Lu fzzz
34 0.867351 1 Lu pz 77 -0.508395 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, -6.6D-09, -4.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601637 1 Lu fxyy
100 -3.601642 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500220 1 Lu fxyy
90 -1.500219 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694289D-01
MO Center= -1.8D-01, 5.3D-09, -5.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958685 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461986 1 Lu dyy 58 -4.461988 1 Lu dzz
62 -4.112088 1 Lu dyy 64 -4.112087 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416224 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, 6.4D-11, -1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 2.0D-09, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.173601 1 Lu fyyz 73 -1.105270 1 Lu fyzz
82 0.540328 1 Lu fyyz 83 -0.508869 1 Lu fyzz
74 -0.391330 1 Lu fzzz 92 0.384881 1 Lu fyyz
71 0.368553 1 Lu fyyy 93 -0.362472 1 Lu fyzz
84 -0.180155 1 Lu fzzz 81 0.169670 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -1.9D-09, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.173595 1 Lu fyzz 72 1.105276 1 Lu fyyz
83 0.540325 1 Lu fyzz 82 0.508871 1 Lu fyyz
71 -0.391336 1 Lu fyyy 93 0.384879 1 Lu fyzz
74 -0.368547 1 Lu fzzz 92 0.362474 1 Lu fyyz
81 -0.180158 1 Lu fyyy 84 -0.169667 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, 1.7D-10, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, -3.8D-12, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317217 1 Lu fxyy 70 -1.317168 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605772 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431640 1 Lu fxzz
98 0.164883 1 Lu fxyy 100 -0.164877 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 1.5D-08, -5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661114 1 Lu fxxy 76 0.762247 1 Lu fxxy
86 0.541012 1 Lu fxxy 71 -0.415242 1 Lu fyyy
73 -0.415953 1 Lu fyzz 96 0.210583 1 Lu fxxy
81 -0.192274 1 Lu fyyy 83 -0.192603 1 Lu fyzz
91 -0.138665 1 Lu fyyy 93 -0.138896 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -1.4D-08, -5.3D-03, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661062 1 Lu fxxz 77 0.762223 1 Lu fxxz
87 0.540996 1 Lu fxxz 72 -0.415964 1 Lu fyyz
74 -0.415221 1 Lu fzzz 97 0.210577 1 Lu fxxz
82 -0.192608 1 Lu fyyz 84 -0.192264 1 Lu fzzz
92 -0.138900 1 Lu fyyz 94 -0.138658 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.454830D-01
MO Center= -8.5D-02, -1.4D-09, -5.2D-03, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011837 1 Lu fxyy 70 1.011803 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464307 1 Lu fxyy
80 0.464292 1 Lu fxzz 88 0.333061 1 Lu fxyy
90 0.333050 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121023 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, 2.0D-09, -5.3D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129488 1 Lu fxyy 70 -0.129483 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -7.6D-09, -2.9D-04, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433336 2 F pz 132 0.397110 2 F pz
124 0.298193 2 F pz 55 0.182813 1 Lu dxz
67 -0.140447 1 Lu fxxz 49 0.091673 1 Lu dxz
37 -0.079985 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066661 1 Lu fxxz 28 0.062603 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 6.7D-09, -3.2D-04, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433337 2 F py 131 0.397112 2 F py
123 0.298194 2 F py 54 0.182815 1 Lu dxy
66 -0.140450 1 Lu fxxy 48 0.091675 1 Lu dxy
36 -0.079986 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066660 1 Lu fxxy 27 0.062597 1 Lu py
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, -1.2D-08, -5.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394787 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432356 1 Lu dyy
52 0.432354 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, -2.2D-08, -5.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588996 1 Lu dyy 58 -0.588993 1 Lu dzz
50 0.284210 1 Lu dyy 52 -0.284212 1 Lu dzz
62 0.248289 1 Lu dyy 64 -0.248284 1 Lu dzz
38 -0.189162 1 Lu dyy 40 0.189161 1 Lu dzz
108 -0.085276 1 Lu gxxyy 110 0.085278 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, -2.2D-08, -5.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, -1.2D-07, -2.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545816 1 Lu fxyy
100 -0.545818 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, -3.2D-06, -6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.213025 1 Lu py 54 -0.946783 1 Lu dxy
101 -0.572685 1 Lu fyyy 103 -0.572669 1 Lu fyzz
96 -0.549419 1 Lu fxxy 48 -0.450026 1 Lu dxy
30 0.340061 1 Lu py 60 -0.322032 1 Lu dxy
36 0.302713 1 Lu dxy 86 -0.166775 1 Lu fxxy
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, 3.3D-06, -1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.212954 1 Lu pz 55 -0.946742 1 Lu dxz
102 -0.572639 1 Lu fyyz 104 -0.572655 1 Lu fzzz
97 -0.549391 1 Lu fxxz 49 -0.450007 1 Lu dxz
31 0.340051 1 Lu pz 61 -0.322034 1 Lu dxz
37 0.302700 1 Lu dxz 87 -0.166773 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, 7.7D-08, -3.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779213 1 Lu dxy 30 0.705803 1 Lu py
27 0.677690 1 Lu py 54 0.518005 1 Lu dxy
96 -0.466984 1 Lu fxxy 101 -0.349556 1 Lu fyyy
103 -0.349648 1 Lu fyzz 48 0.317284 1 Lu dxy
36 -0.243352 1 Lu dxy 135 -0.240120 2 F py
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, -3.4D-08, -3.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779196 1 Lu dxz 31 0.705798 1 Lu pz
28 0.677712 1 Lu pz 55 0.517993 1 Lu dxz
97 -0.466991 1 Lu fxxz 102 -0.349656 1 Lu fyyz
104 -0.349566 1 Lu fzzz 49 0.317278 1 Lu dxz
37 -0.243347 1 Lu dxz 136 -0.240115 2 F pz
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, -1.2D-08, -2.1D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528757 1 Lu dyy
64 -0.528753 1 Lu dzz 56 -0.440639 1 Lu dyy
58 -0.440632 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046126D-03
MO Center= -2.3D+00, -5.2D-08, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373613 1 Lu dyy
64 -1.373619 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678077 1 Lu dyy 58 -0.678074 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, 2.3D-07, -4.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400882 1 Lu py 30 1.290176 1 Lu py
60 -0.472906 1 Lu dxy 54 0.398104 1 Lu dxy
24 -0.351237 1 Lu py 27 -0.248013 1 Lu py
21 -0.194233 1 Lu py 48 0.176637 1 Lu dxy
135 -0.163840 2 F py 86 0.145455 1 Lu fxxy
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, -1.7D-07, -3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400875 1 Lu pz 31 1.290169 1 Lu pz
61 -0.472901 1 Lu dxz 55 0.398097 1 Lu dxz
25 -0.351239 1 Lu pz 28 -0.248023 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176634 1 Lu dxz
136 -0.163847 2 F pz 87 0.145458 1 Lu fxxz
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, -3.1D-08, -2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666142 1 Lu dyy 64 0.666155 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, -2.9D-07, -6.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850516 1 Lu py 60 -1.793798 1 Lu dxy
30 -0.988993 1 Lu py 54 0.819121 1 Lu dxy
101 -0.807350 1 Lu fyyy 103 -0.807424 1 Lu fyzz
96 -0.779919 1 Lu fxxy 33 0.714344 1 Lu py
48 0.379244 1 Lu dxy 86 -0.367464 1 Lu fxxy
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, 2.6D-07, -6.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850507 1 Lu pz 61 -1.793769 1 Lu dxz
31 -0.988987 1 Lu pz 55 0.819108 1 Lu dxz
102 -0.807420 1 Lu fyyz 104 -0.807345 1 Lu fzzz
97 -0.779915 1 Lu fxxz 34 0.714342 1 Lu pz
49 0.379238 1 Lu dxz 87 -0.367462 1 Lu fxxz
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, 2.7D-08, -5.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, 2.6D-08, -5.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913838 1 Lu dyy 64 -0.913569 1 Lu dzz
56 -0.429192 1 Lu dyy 58 0.429188 1 Lu dzz
50 -0.218337 1 Lu dyy 52 0.218339 1 Lu dzz
38 0.169174 1 Lu dyy 40 -0.169147 1 Lu dzz
44 -0.075136 1 Lu dyy 46 0.075140 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, -8.4D-09, -4.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709427 1 Lu dyy 64 -0.709670 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, 5.2D-09, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414698 1 Lu dyy
64 -1.414714 1 Lu dzz 133 1.403402 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834055 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, 7.3D-08, -6.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227562 2 F py 60 2.028847 1 Lu dxy
30 0.860124 1 Lu py 131 0.551762 2 F py
27 -0.359919 1 Lu py 33 0.329509 1 Lu py
101 0.156629 1 Lu fyyy 103 0.156647 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, -6.9D-08, -2.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227553 2 F pz 61 2.028830 1 Lu dxz
31 0.860111 1 Lu pz 132 0.551759 2 F pz
28 -0.359892 1 Lu pz 34 0.329513 1 Lu pz
102 0.156636 1 Lu fyyz 104 0.156617 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, -6.2D-09, -3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629018 1 Lu dyy 64 -2.629031 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095567 1 Lu dyy
58 -1.095563 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, 3.6D-09, -2.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428148 1 Lu dyy
64 1.428117 1 Lu dzz 56 1.021668 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, 7.8D-08, -5.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524506 1 Lu py 96 -3.339413 1 Lu fxxy
30 -3.268436 1 Lu py 101 -3.273778 1 Lu fyyy
103 -3.274070 1 Lu fyzz 91 -1.258007 1 Lu fyyy
93 -1.257939 1 Lu fyzz 86 -1.238376 1 Lu fxxy
33 0.943818 1 Lu py 76 -0.439679 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, -6.2D-08, -5.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524455 1 Lu pz 97 -3.339388 1 Lu fxxz
31 -3.268418 1 Lu pz 102 -3.274047 1 Lu fyyz
104 -3.273756 1 Lu fzzz 92 -1.257929 1 Lu fyyz
94 -1.257997 1 Lu fzzz 87 -1.238366 1 Lu fxxz
34 0.943811 1 Lu pz 77 -0.439676 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, 1.1D-08, -5.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704478 1 Lu fxyy
100 -3.704483 1 Lu fxzz 133 3.233310 2 F s
88 -1.508548 1 Lu fxyy 90 -1.508547 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, 3.6D-09, -5.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468547 1 Lu dyy 58 -4.468551 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210328 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.010000 0.000047 -0.000000 0.000002
2 F 3.308449 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 551.2 date: Sun Oct 17 15:35:37 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188531518664
One electron energy = -2594.988624514021
Coulomb energy = 1225.556410530030
Exchange-Corr. energy = -76.268070801458
Nuclear repulsion energy = 109.511753266785
Numeric. integr. density = 51.000002632850
Total iterative time = 16.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443301D+00
MO Center= 1.4D+00, 9.9D-11, 9.8D-11, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.534963 2 F s 129 0.428640 2 F s
23 -0.223546 1 Lu px 20 -0.201232 1 Lu px
121 -0.179927 2 F s 14 -0.166672 1 Lu px
120 -0.117290 2 F s 11 -0.081671 1 Lu px
88 -0.058880 1 Lu fxyy 90 -0.058880 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.530225D-01
MO Center= -1.1D-01, 6.0D-10, 6.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.219275 1 Lu fyzz 72 1.055206 1 Lu fyyz
83 0.560477 1 Lu fyzz 82 0.485058 1 Lu fyyz
71 -0.406574 1 Lu fyyy 93 0.402258 1 Lu fyzz
74 -0.351864 1 Lu fzzz 92 0.348129 1 Lu fyyz
81 -0.186857 1 Lu fyyy 84 -0.161713 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.530225D-01
MO Center= -1.1D-01, 7.7D-10, 7.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.219275 1 Lu fyyz 73 -1.055206 1 Lu fyzz
82 0.560477 1 Lu fyyz 83 -0.485058 1 Lu fyzz
74 -0.406574 1 Lu fzzz 92 0.402258 1 Lu fyyz
71 0.351865 1 Lu fyyy 93 -0.348129 1 Lu fyzz
84 -0.186857 1 Lu fzzz 81 0.161713 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.498788D-01
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634608 1 Lu fxyz 79 1.211638 1 Lu fxyz
89 0.865151 1 Lu fxyz 99 0.325441 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.498740D-01
MO Center= -1.1D-01, -3.8D-10, -4.1D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317305 1 Lu fxyy 70 -1.317306 1 Lu fxzz
78 0.605823 1 Lu fxyy 80 -0.605823 1 Lu fxzz
88 0.432574 1 Lu fxyy 90 -0.432574 1 Lu fxzz
98 0.162709 1 Lu fxyy 100 -0.162709 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.489737D-01
MO Center= -1.1D-01, -2.8D-11, -2.7D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.199310 1 Lu fxxy 67 -1.149612 1 Lu fxxz
76 0.550487 1 Lu fxxy 77 -0.527675 1 Lu fxxz
86 0.393820 1 Lu fxxy 87 -0.377501 1 Lu fxxz
71 -0.299932 1 Lu fyyy 73 -0.300501 1 Lu fyzz
72 0.288049 1 Lu fyyz 74 0.287504 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.489737D-01
MO Center= -1.1D-01, 1.2D-08, 1.3D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.199310 1 Lu fxxz 66 1.149612 1 Lu fxxy
77 0.550487 1 Lu fxxz 76 0.527675 1 Lu fxxy
87 0.393820 1 Lu fxxz 86 0.377501 1 Lu fxxy
72 -0.300501 1 Lu fyyz 74 -0.299933 1 Lu fzzz
71 -0.287504 1 Lu fyyy 73 -0.288049 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.487624D-01
MO Center= -8.6D-02, -1.1D-08, -1.2D-08, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011580 1 Lu fxyy 70 1.011580 1 Lu fxzz
65 -0.675452 1 Lu fxxx 78 0.461103 1 Lu fxyy
80 0.461103 1 Lu fxzz 88 0.326112 1 Lu fxyy
90 0.326112 1 Lu fxzz 75 -0.314527 1 Lu fxxx
85 -0.227850 1 Lu fxxx 98 0.115895 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.163043D-01
MO Center= 1.6D+00, -1.6D-09, -1.6D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433666 2 F px 130 0.359025 2 F px
122 0.296301 2 F px 53 -0.144825 1 Lu dxx
68 -0.127986 1 Lu fxyy 70 -0.127986 1 Lu fxzz
23 0.089889 1 Lu px 5 -0.086698 1 Lu s
9 -0.085118 1 Lu s 65 0.084696 1 Lu fxxx
Vector 24 Occ=1.000000D+00 E=-7.021432D-01
MO Center= 1.6D+00, -4.5D-11, -6.7D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.309225 2 F py 128 -0.304741 2 F pz
131 0.285216 2 F py 132 -0.281080 2 F pz
123 0.213273 2 F py 124 -0.210180 2 F pz
54 0.125245 1 Lu dxy 55 -0.123429 1 Lu dxz
66 -0.097704 1 Lu fxxy 67 0.096287 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.021432D-01
MO Center= 1.6D+00, 4.1D-10, 4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.309225 2 F pz 127 0.304741 2 F py
132 0.285216 2 F pz 131 0.281080 2 F py
124 0.213273 2 F pz 123 0.210180 2 F py
55 0.125245 1 Lu dxz 54 0.123429 1 Lu dxy
67 -0.097704 1 Lu fxxz 66 -0.096287 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.553276D-01
MO Center= -4.3D-01, 2.4D-09, 2.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.883715 1 Lu s 8 -0.563739 1 Lu s
7 -0.394295 1 Lu s 5 0.233405 1 Lu s
6 0.196139 1 Lu s 29 -0.178858 1 Lu px
56 0.157942 1 Lu dyy 58 0.157942 1 Lu dzz
4 -0.150092 1 Lu s 10 0.135834 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.394525D-01
MO Center= -1.2D-01, -4.6D-09, -5.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477535 1 Lu dyy 58 -0.477535 1 Lu dzz
62 0.297663 1 Lu dyy 64 -0.297663 1 Lu dzz
50 0.257211 1 Lu dyy 52 -0.257211 1 Lu dzz
38 -0.199328 1 Lu dyy 40 0.199328 1 Lu dzz
44 0.070971 1 Lu dyy 46 -0.070971 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.394474D-01
MO Center= -1.2D-01, -2.1D-08, -2.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954922 1 Lu dyz 63 0.595383 1 Lu dyz
51 0.514385 1 Lu dyz 39 -0.398670 1 Lu dyz
45 0.141971 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.299426D-01
MO Center= -7.6D-01, 1.5D-09, 1.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.488165 1 Lu dxz 54 0.485094 1 Lu dxy
61 0.383590 1 Lu dxz 60 0.381177 1 Lu dxy
28 -0.296116 1 Lu pz 27 -0.294253 1 Lu py
31 -0.281690 1 Lu pz 30 -0.279918 1 Lu py
49 0.253793 1 Lu dxz 48 0.252197 1 Lu dxy
Vector 30 Occ=0.000000D+00 E=-2.299426D-01
MO Center= -7.6D-01, 5.5D-09, 5.9D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.488165 1 Lu dxy 55 -0.485094 1 Lu dxz
60 0.383590 1 Lu dxy 61 -0.381177 1 Lu dxz
27 -0.296116 1 Lu py 28 0.294253 1 Lu pz
30 -0.281690 1 Lu py 31 0.279918 1 Lu pz
48 0.253793 1 Lu dxy 49 -0.252197 1 Lu dxz
Vector 31 Occ=0.000000D+00 E=-2.182673D-01
MO Center= -1.0D+00, 2.2D-08, 2.2D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440991 1 Lu px 53 -0.328003 1 Lu dxx
59 -0.313279 1 Lu dxx 29 0.302699 1 Lu px
32 0.236317 1 Lu px 56 0.229908 1 Lu dyy
58 0.229908 1 Lu dzz 10 -0.217646 1 Lu s
23 -0.210694 1 Lu px 62 0.209520 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.682019D-01
MO Center= 3.6D-01, -1.2D-09, -1.2D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.508606 1 Lu dxy 55 -0.482918 1 Lu dxz
60 0.348464 1 Lu dxy 27 0.330501 1 Lu py
61 -0.330864 1 Lu dxz 33 0.321384 1 Lu py
28 -0.313809 1 Lu pz 34 -0.305152 1 Lu pz
30 0.276891 1 Lu py 48 0.274796 1 Lu dxy
Vector 33 Occ=0.000000D+00 E=-1.682019D-01
MO Center= 3.6D-01, -5.1D-09, -5.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.508606 1 Lu dxz 54 0.482918 1 Lu dxy
61 0.348464 1 Lu dxz 28 0.330501 1 Lu pz
60 0.330864 1 Lu dxy 34 0.321384 1 Lu pz
27 0.313809 1 Lu py 33 0.305152 1 Lu py
31 0.276891 1 Lu pz 49 0.274796 1 Lu dxz
Vector 34 Occ=0.000000D+00 E=-1.045936D-01
MO Center= 1.8D-02, -9.2D-09, -9.4D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.213005 1 Lu s 59 -1.319781 1 Lu dxx
62 -1.326073 1 Lu dyy 64 -1.326073 1 Lu dzz
56 -0.616886 1 Lu dyy 58 -0.616886 1 Lu dzz
53 -0.507979 1 Lu dxx 29 0.233332 1 Lu px
50 -0.188014 1 Lu dyy 52 -0.188014 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.425911D-02
MO Center= -2.8D-01, -2.4D-09, -2.4D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.382038 1 Lu px 26 0.929402 1 Lu px
59 0.765243 1 Lu dxx 10 -0.727429 1 Lu s
29 -0.659429 1 Lu px 53 0.516363 1 Lu dxx
95 -0.456142 1 Lu fxxx 98 -0.400465 1 Lu fxyy
100 -0.400465 1 Lu fxzz 133 -0.394952 2 F s
Vector 36 Occ=0.000000D+00 E=-5.396274D-02
MO Center= -6.0D-02, -9.3D-11, -2.0D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.367340 1 Lu py 31 -1.294418 1 Lu pz
33 -1.134136 1 Lu py 34 1.073650 1 Lu pz
27 -1.057321 1 Lu py 28 1.000932 1 Lu pz
101 0.488239 1 Lu fyyy 103 0.488234 1 Lu fyzz
96 0.467732 1 Lu fxxy 24 -0.462308 1 Lu py
Vector 37 Occ=0.000000D+00 E=-5.396274D-02
MO Center= -6.0D-02, 4.0D-09, 4.3D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.367340 1 Lu pz 30 1.294418 1 Lu py
34 -1.134136 1 Lu pz 33 -1.073650 1 Lu py
28 -1.057321 1 Lu pz 27 -1.000932 1 Lu py
102 0.488234 1 Lu fyyz 104 0.488239 1 Lu fzzz
97 0.467732 1 Lu fxxz 25 -0.462308 1 Lu pz
Vector 38 Occ=0.000000D+00 E= 8.065133D-03
MO Center= -1.5D-01, 4.5D-09, 4.5D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.338610 1 Lu px 133 -4.231333 2 F s
9 3.803568 1 Lu s 59 2.141141 1 Lu dxx
134 1.552285 2 F px 26 -1.123718 1 Lu px
10 -1.012389 1 Lu s 32 -0.980223 1 Lu px
98 0.535868 1 Lu fxyy 100 0.535868 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.883667D-02
MO Center= -1.1D-01, 9.5D-09, 9.5D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867512 1 Lu dyz 57 -1.013908 1 Lu dyz
51 -0.472770 1 Lu dyz 39 0.325742 1 Lu dyz
45 -0.120099 1 Lu dyz 109 0.043391 1 Lu gxxyz
116 0.033774 1 Lu gyyyz 118 0.033774 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.887596D-02
MO Center= -1.1D-01, 3.1D-09, 3.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933746 1 Lu dyy 64 -0.933746 1 Lu dzz
56 -0.506922 1 Lu dyy 58 0.506922 1 Lu dzz
50 -0.236404 1 Lu dyy 52 0.236404 1 Lu dzz
38 0.162877 1 Lu dyy 40 -0.162877 1 Lu dzz
44 -0.060051 1 Lu dyy 46 0.060051 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 5.998140D-02
MO Center= -2.2D-01, -1.3D-08, -1.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.472718 1 Lu dxy 61 1.454533 1 Lu dxz
54 -0.709630 1 Lu dxy 55 -0.700868 1 Lu dxz
48 -0.304278 1 Lu dxy 49 -0.300521 1 Lu dxz
36 0.209764 1 Lu dxy 37 0.207174 1 Lu dxz
30 0.136860 1 Lu py 31 0.135170 1 Lu pz
Vector 42 Occ=0.000000D+00 E= 5.998140D-02
MO Center= -2.2D-01, -3.1D-09, -3.0D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.472718 1 Lu dxz 60 1.454533 1 Lu dxy
55 0.709630 1 Lu dxz 54 -0.700868 1 Lu dxy
49 0.304278 1 Lu dxz 48 -0.300521 1 Lu dxy
37 -0.209764 1 Lu dxz 36 0.207174 1 Lu dxy
31 -0.136860 1 Lu pz 30 0.135170 1 Lu py
Vector 43 Occ=0.000000D+00 E= 6.684908D-02
MO Center= 5.1D-01, 9.4D-09, 9.3D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.339868 1 Lu s 133 -2.104732 2 F s
10 1.821268 1 Lu s 62 -1.648550 1 Lu dyy
64 -1.648550 1 Lu dzz 53 -1.227583 1 Lu dxx
134 0.928152 2 F px 26 0.840707 1 Lu px
129 0.692001 2 F s 47 -0.570143 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.288965D-01
MO Center= -9.3D-01, -3.3D-09, -3.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.542632 1 Lu s 10 4.196521 1 Lu s
59 -3.818861 1 Lu dxx 62 -2.814266 1 Lu dyy
64 -2.814266 1 Lu dzz 56 -1.583253 1 Lu dyy
58 -1.583253 1 Lu dzz 133 1.410768 2 F s
53 -1.074833 1 Lu dxx 50 -0.782772 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.545628D-01
MO Center= 2.2D+00, -3.0D-09, -3.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.831162 1 Lu s 134 -1.786012 2 F px
62 -0.927812 1 Lu dyy 64 -0.927812 1 Lu dzz
133 -0.926322 2 F s 26 -0.880876 1 Lu px
32 0.691614 1 Lu px 130 0.525265 2 F px
95 0.386594 1 Lu fxxx 98 0.386212 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.744454D-01
MO Center= 1.7D+00, -1.0D-10, -9.6D-11, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.628874 2 F py 136 -1.523703 2 F pz
60 -1.408813 1 Lu dxy 61 1.317850 1 Lu dxz
30 -0.624351 1 Lu py 31 0.584039 1 Lu pz
131 -0.407477 2 F py 132 0.381167 2 F pz
33 -0.199181 1 Lu py 34 0.186321 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.744454D-01
MO Center= 1.7D+00, -5.0D-10, -5.1D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.628874 2 F pz 135 1.523703 2 F py
61 -1.408813 1 Lu dxz 60 -1.317850 1 Lu dxy
31 -0.624351 1 Lu pz 30 -0.584039 1 Lu py
132 -0.407477 2 F pz 131 -0.381167 2 F py
34 -0.199181 1 Lu pz 33 -0.186321 1 Lu py
Vector 48 Occ=0.000000D+00 E= 3.364571D-01
MO Center= 1.0D+00, 2.6D-09, 2.6D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.231806 2 F s 9 -9.650248 1 Lu s
29 -7.477461 1 Lu px 134 -4.651942 2 F px
129 -3.378834 2 F s 59 -2.817060 1 Lu dxx
10 0.689149 1 Lu s 62 0.678004 1 Lu dyy
64 0.678004 1 Lu dzz 56 0.521426 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.800189D-01
MO Center= -1.1D-01, -5.2D-10, -6.1D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.104031 1 Lu pz 27 5.822463 1 Lu py
102 -2.358463 1 Lu fyyz 104 -2.358478 1 Lu fzzz
97 -2.324040 1 Lu fxxz 31 -2.294545 1 Lu pz
101 -2.249685 1 Lu fyyy 103 -2.249671 1 Lu fyzz
96 -2.216836 1 Lu fxxy 30 -2.188701 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.800189D-01
MO Center= -1.1D-01, 4.1D-10, 6.5D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.104031 1 Lu py 28 -5.822463 1 Lu pz
101 -2.358478 1 Lu fyyy 103 -2.358463 1 Lu fyzz
96 -2.324040 1 Lu fxxy 30 -2.294545 1 Lu py
102 2.249671 1 Lu fyyz 104 2.249685 1 Lu fzzz
97 2.216836 1 Lu fxxz 31 2.188701 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.335888D-01
MO Center= 1.5D-01, 4.1D-09, 4.1D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.625766 1 Lu px 29 -3.792176 1 Lu px
95 -3.782298 1 Lu fxxx 98 -3.598009 1 Lu fxyy
100 -3.598009 1 Lu fxzz 9 2.862210 1 Lu s
59 -1.705750 1 Lu dxx 133 1.551064 2 F s
88 -1.499403 1 Lu fxyy 90 -1.499403 1 Lu fxzz
Vector 52 Occ=0.000000D+00 E= 5.688507D-01
MO Center= -1.8D-01, 9.6D-10, 9.4D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.962947 1 Lu s 53 -4.654749 1 Lu dxx
56 -4.465240 1 Lu dyy 58 -4.465240 1 Lu dzz
62 -4.114532 1 Lu dyy 64 -4.114532 1 Lu dzz
59 -3.876788 1 Lu dxx 10 3.731518 1 Lu s
47 -1.414944 1 Lu dxx 50 -1.411937 1 Lu dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441317D+00
MO Center= 1.4D+00, 1.3D-10, 1.3D-10, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.535004 2 F s 129 0.427070 2 F s
23 -0.223364 1 Lu px 20 -0.193771 1 Lu px
121 -0.179899 2 F s 14 -0.165405 1 Lu px
120 -0.117279 2 F s 11 -0.080994 1 Lu px
26 -0.057343 1 Lu px 88 -0.057625 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.521985D-01
MO Center= -1.1D-01, 1.0D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218048 1 Lu fyzz 72 1.056138 1 Lu fyyz
83 0.560787 1 Lu fyzz 82 0.486244 1 Lu fyyz
71 -0.406149 1 Lu fyyy 93 0.399455 1 Lu fyzz
74 -0.352162 1 Lu fzzz 92 0.346357 1 Lu fyyz
81 -0.186978 1 Lu fyyy 84 -0.162124 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.521985D-01
MO Center= -1.1D-01, 1.2D-09, 1.2D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218048 1 Lu fyyz 73 -1.056138 1 Lu fyzz
82 0.560787 1 Lu fyyz 83 -0.486244 1 Lu fyzz
74 -0.406149 1 Lu fzzz 92 0.399455 1 Lu fyyz
71 0.352162 1 Lu fyyy 93 -0.346357 1 Lu fyzz
84 -0.186978 1 Lu fzzz 81 0.162124 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.485283D-01
MO Center= -1.1D-01, 8.1D-12, 2.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634459 1 Lu fxyz 79 1.211577 1 Lu fxyz
89 0.863353 1 Lu fxyz 99 0.329631 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.485220D-01
MO Center= -1.1D-01, -8.3D-10, -8.7D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317231 1 Lu fxyy 70 -1.317231 1 Lu fxzz
78 0.605796 1 Lu fxyy 80 -0.605796 1 Lu fxzz
88 0.431664 1 Lu fxyy 90 -0.431664 1 Lu fxzz
98 0.164813 1 Lu fxyy 100 -0.164813 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.468285D-01
MO Center= -1.1D-01, 8.5D-11, 6.0D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.199561 1 Lu fxxy 67 -1.149582 1 Lu fxxz
76 0.550462 1 Lu fxxy 77 -0.527527 1 Lu fxxz
86 0.390723 1 Lu fxxy 87 -0.374443 1 Lu fxxz
71 -0.299866 1 Lu fyyy 73 -0.300371 1 Lu fyzz
72 0.287856 1 Lu fyyz 74 0.287372 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.468285D-01
MO Center= -1.1D-01, 5.1D-09, 5.3D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.199561 1 Lu fxxz 66 1.149582 1 Lu fxxy
77 0.550462 1 Lu fxxz 76 0.527527 1 Lu fxxy
87 0.390723 1 Lu fxxz 86 0.374443 1 Lu fxxy
72 -0.300370 1 Lu fyyz 74 -0.299866 1 Lu fzzz
71 -0.287372 1 Lu fyyy 73 -0.287856 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.462567D-01
MO Center= -8.6D-02, -4.0D-09, -4.2D-09, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.012197 1 Lu fxyy 70 1.012197 1 Lu fxzz
65 -0.675268 1 Lu fxxx 78 0.464420 1 Lu fxyy
80 0.464420 1 Lu fxzz 88 0.332943 1 Lu fxyy
90 0.332942 1 Lu fxzz 75 -0.310832 1 Lu fxxx
85 -0.220634 1 Lu fxxx 98 0.120915 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.141485D-01
MO Center= 1.6D+00, -1.4D-09, -1.5D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.431982 2 F px 130 0.357790 2 F px
122 0.295317 2 F px 53 -0.152536 1 Lu dxx
68 -0.126979 1 Lu fxyy 70 -0.126979 1 Lu fxzz
23 0.115910 1 Lu px 8 0.110924 1 Lu s
9 -0.098094 1 Lu s 5 -0.090505 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.006973D-01
MO Center= 1.6D+00, -4.1D-11, -5.9D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308152 2 F py 128 -0.304665 2 F pz
131 0.282577 2 F py 132 -0.279380 2 F pz
123 0.212105 2 F py 124 -0.209705 2 F pz
54 0.129947 1 Lu dxy 55 -0.128477 1 Lu dxz
66 -0.097787 1 Lu fxxy 67 0.096681 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.006973D-01
MO Center= 1.6D+00, 5.2D-10, 5.3D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308152 2 F pz 127 0.304665 2 F py
132 0.282577 2 F pz 131 0.279380 2 F py
124 0.212105 2 F pz 123 0.209705 2 F py
55 0.129947 1 Lu dxz 54 0.128477 1 Lu dxy
67 -0.097787 1 Lu fxxz 66 -0.096681 1 Lu fxxy
Vector 26 Occ=0.000000D+00 E=-3.569243D-01
MO Center= -2.8D-01, 2.4D-08, 2.4D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.724223 1 Lu s 8 -1.394085 1 Lu s
7 -0.926545 1 Lu s 133 -0.866401 2 F s
26 -0.716164 1 Lu px 6 0.625751 1 Lu s
29 0.548570 1 Lu px 50 0.432034 1 Lu dyy
52 0.432034 1 Lu dzz 98 0.324819 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.635271D-01
MO Center= -1.2D-01, 1.8D-08, 1.8D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588698 1 Lu dyy 58 -0.588698 1 Lu dzz
50 0.284260 1 Lu dyy 52 -0.284260 1 Lu dzz
62 0.248481 1 Lu dyy 64 -0.248481 1 Lu dzz
38 -0.189197 1 Lu dyy 40 0.189197 1 Lu dzz
108 -0.085206 1 Lu gxxyy 110 0.085206 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.635187D-01
MO Center= -1.2D-01, 1.6D-08, 1.6D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177030 1 Lu dyz 51 0.568522 1 Lu dyz
63 0.497352 1 Lu dyz 39 -0.378373 1 Lu dyz
109 -0.170316 1 Lu gxxyz 116 -0.151903 1 Lu gyyyz
118 -0.151903 1 Lu gyzzz 45 0.097532 1 Lu dyz
99 -0.059717 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.324422D-01
MO Center= -1.0D+00, -1.1D-07, -1.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.929747 1 Lu px 29 0.772978 1 Lu px
95 -0.548508 1 Lu fxxx 98 -0.544796 1 Lu fxyy
100 -0.544796 1 Lu fxzz 53 -0.402356 1 Lu dxx
133 -0.402515 2 F s 85 -0.314271 1 Lu fxxx
88 -0.314260 1 Lu fxyy 90 -0.314260 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.318064D-01
MO Center= -6.4D-01, 1.0D-07, 1.0D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.854098 1 Lu py 28 0.856571 1 Lu pz
54 -0.669462 1 Lu dxy 55 -0.671400 1 Lu dxz
101 -0.403326 1 Lu fyyy 102 -0.404485 1 Lu fyyz
103 -0.403318 1 Lu fyzz 104 -0.404494 1 Lu fzzz
96 -0.386583 1 Lu fxxy 97 -0.387702 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.318064D-01
MO Center= -6.4D-01, -8.6D-09, -9.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.856571 1 Lu py 28 -0.854098 1 Lu pz
54 -0.671400 1 Lu dxy 55 0.669462 1 Lu dxz
101 -0.404494 1 Lu fyyy 102 0.403318 1 Lu fyyz
103 -0.404485 1 Lu fyzz 104 0.403326 1 Lu fzzz
96 -0.387702 1 Lu fxxy 97 0.386583 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.855099D-01
MO Center= 4.7D-01, -2.7D-08, -2.2D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.622052 1 Lu dxy 30 0.566707 1 Lu py
27 0.542520 1 Lu py 61 0.464952 1 Lu dxz
31 0.423585 1 Lu pz 54 0.412183 1 Lu dxy
28 0.405506 1 Lu pz 96 -0.374206 1 Lu fxxy
55 0.308086 1 Lu dxz 97 -0.279700 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.855099D-01
MO Center= 4.7D-01, -2.3D-10, -5.1D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.622052 1 Lu dxz 31 0.566707 1 Lu pz
28 0.542520 1 Lu pz 60 -0.464952 1 Lu dxy
30 -0.423585 1 Lu py 55 0.412183 1 Lu dxz
27 -0.405506 1 Lu py 97 -0.374206 1 Lu fxxz
54 -0.308086 1 Lu dxy 96 0.279700 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.706298D-02
MO Center= 1.7D+00, 1.0D-08, 1.0D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.569123 1 Lu s 133 -1.443526 2 F s
29 0.934699 1 Lu px 9 0.800091 1 Lu s
32 0.715825 1 Lu px 62 -0.525297 1 Lu dyy
64 -0.525297 1 Lu dzz 56 -0.440138 1 Lu dyy
58 -0.440138 1 Lu dzz 59 0.410726 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.523053D-03
MO Center= -2.3D+00, -1.3D-07, -1.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.667977 1 Lu s 62 -1.372504 1 Lu dyy
64 -1.372504 1 Lu dzz 9 1.264432 1 Lu s
59 -1.204951 1 Lu dxx 53 -0.890246 1 Lu dxx
29 0.870783 1 Lu px 32 -0.869258 1 Lu px
56 -0.676353 1 Lu dyy 58 -0.676353 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 7.674768D-04
MO Center= 3.6D-01, 1.0D-07, 9.1D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.032247 1 Lu py 30 0.948191 1 Lu py
34 -0.947980 1 Lu pz 31 0.870786 1 Lu pz
60 -0.350687 1 Lu dxy 61 -0.322059 1 Lu dxz
54 0.292410 1 Lu dxy 55 0.268540 1 Lu dxz
24 -0.258170 1 Lu py 25 -0.237095 1 Lu pz
Vector 37 Occ=0.000000D+00 E= 7.674768D-04
MO Center= 3.6D-01, -8.1D-09, 8.5D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.032247 1 Lu pz 31 -0.948191 1 Lu pz
33 -0.947980 1 Lu py 30 0.870786 1 Lu py
61 0.350687 1 Lu dxz 60 -0.322059 1 Lu dxy
55 -0.292410 1 Lu dxz 54 0.268540 1 Lu dxy
25 0.258170 1 Lu pz 24 -0.237095 1 Lu py
Vector 38 Occ=0.000000D+00 E= 2.702173D-02
MO Center= 8.1D-01, 3.9D-08, 3.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.666379 1 Lu px 133 -2.883154 2 F s
10 -2.454959 1 Lu s 59 2.145409 1 Lu dxx
9 1.827503 1 Lu s 26 -1.279316 1 Lu px
32 -1.242267 1 Lu px 134 0.848543 2 F px
62 0.663016 1 Lu dyy 64 0.663016 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.171007D-02
MO Center= -5.5D-01, -2.6D-09, -2.0D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.330673 1 Lu py 28 1.288128 1 Lu pz
60 -1.293259 1 Lu dxy 61 -1.251910 1 Lu dxz
30 -0.712109 1 Lu py 31 -0.689341 1 Lu pz
54 0.588960 1 Lu dxy 101 -0.580524 1 Lu fyyy
103 -0.580574 1 Lu fyzz 55 0.570130 1 Lu dxz
Vector 40 Occ=0.000000D+00 E= 7.171007D-02
MO Center= -5.5D-01, 1.4D-08, 1.4D-08, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.330673 1 Lu pz 27 1.288128 1 Lu py
61 1.293259 1 Lu dxz 60 -1.251910 1 Lu dxy
31 0.712109 1 Lu pz 30 -0.689341 1 Lu py
55 -0.588960 1 Lu dxz 102 0.580574 1 Lu fyyz
104 0.580524 1 Lu fzzz 54 0.570130 1 Lu dxy
Vector 41 Occ=0.000000D+00 E= 8.229928D-02
MO Center= -1.1D-01, -9.5D-09, -9.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827456 1 Lu dyz 57 -0.859172 1 Lu dyz
51 -0.436905 1 Lu dyz 39 0.338365 1 Lu dyz
45 -0.150210 1 Lu dyz 116 -0.064995 1 Lu gyyyz
118 -0.064995 1 Lu gyzzz 109 -0.058629 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.242515D-02
MO Center= -1.1D-01, -1.1D-08, -1.1D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913739 1 Lu dyy 64 -0.913739 1 Lu dzz
56 -0.429408 1 Lu dyy 58 0.429408 1 Lu dzz
50 -0.218397 1 Lu dyy 52 0.218397 1 Lu dzz
38 0.169165 1 Lu dyy 40 -0.169165 1 Lu dzz
44 -0.075118 1 Lu dyy 46 0.075118 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.810667D-02
MO Center= 1.2D-01, 7.8D-09, 7.8D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.385847 1 Lu s 133 -2.128687 2 F s
59 1.425268 1 Lu dxx 134 1.218045 2 F px
29 1.135982 1 Lu px 26 0.914958 1 Lu px
62 -0.694625 1 Lu dyy 64 -0.694625 1 Lu dzz
53 -0.603290 1 Lu dxx 10 -0.366394 1 Lu s
Vector 44 Occ=0.000000D+00 E= 1.411156D-01
MO Center= 6.1D-01, -7.0D-10, -7.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.917676 1 Lu s 59 -2.750285 1 Lu dxx
10 1.963079 1 Lu s 62 -1.448384 1 Lu dyy
64 -1.448384 1 Lu dzz 133 1.423699 2 F s
134 1.310362 2 F px 26 0.902296 1 Lu px
32 -0.884286 1 Lu px 56 -0.844317 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.701346D-01
MO Center= 1.5D+00, -8.2D-09, -6.4D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.799816 2 F py 60 -1.633711 1 Lu dxy
136 1.301473 2 F pz 61 -1.181360 1 Lu dxz
30 -0.693563 1 Lu py 31 -0.501526 1 Lu pz
131 -0.447566 2 F py 132 -0.323642 2 F pz
27 0.298822 1 Lu py 33 -0.266660 1 Lu py
Vector 46 Occ=0.000000D+00 E= 1.701346D-01
MO Center= 1.5D+00, -3.9D-10, -2.1D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.799816 2 F pz 61 -1.633711 1 Lu dxz
135 -1.301473 2 F py 60 1.181360 1 Lu dxy
31 -0.693563 1 Lu pz 30 0.501526 1 Lu py
132 -0.447566 2 F pz 131 0.323642 2 F py
28 0.298822 1 Lu pz 34 -0.266660 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.899634D-01
MO Center= 7.0D-01, 1.7D-08, 1.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.194204 1 Lu s 9 2.619362 1 Lu s
62 -2.610869 1 Lu dyy 64 -2.610869 1 Lu dzz
59 -2.243046 1 Lu dxx 134 -1.552374 2 F px
133 1.213736 2 F s 56 -1.080245 1 Lu dyy
58 -1.080245 1 Lu dzz 53 -0.939993 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.123197D-01
MO Center= 1.1D+00, -3.5D-09, -3.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.113985 2 F s 9 -11.455989 1 Lu s
29 -6.902817 1 Lu px 134 -4.580482 2 F px
129 -3.230018 2 F s 59 -2.252765 1 Lu dxx
26 -1.642844 1 Lu px 62 1.425020 1 Lu dyy
64 1.425020 1 Lu dzz 56 1.025369 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.808083D-01
MO Center= -2.4D-01, -1.8D-08, -1.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.047191 1 Lu py 28 6.007830 1 Lu pz
96 -2.369079 1 Lu fxxy 97 -2.353659 1 Lu fxxz
30 -2.317042 1 Lu py 101 -2.322450 1 Lu fyyy
103 -2.322663 1 Lu fyzz 31 -2.301961 1 Lu pz
102 -2.307545 1 Lu fyyz 104 -2.307333 1 Lu fzzz
Vector 50 Occ=0.000000D+00 E= 3.808083D-01
MO Center= -2.4D-01, -3.4D-09, -3.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -6.047191 1 Lu pz 27 6.007830 1 Lu py
97 2.369079 1 Lu fxxz 96 -2.353659 1 Lu fxxy
31 2.317042 1 Lu pz 102 2.322663 1 Lu fyyz
104 2.322450 1 Lu fzzz 30 -2.301961 1 Lu py
101 -2.307333 1 Lu fyyy 103 -2.307545 1 Lu fyzz
Vector 51 Occ=0.000000D+00 E= 4.301382D-01
MO Center= -2.8D-01, -3.2D-09, -3.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.778265 1 Lu px 29 -4.895866 1 Lu px
95 -3.888743 1 Lu fxxx 98 -3.699057 1 Lu fxyy
100 -3.699057 1 Lu fxzz 133 3.244418 2 F s
88 -1.506939 1 Lu fxyy 90 -1.506939 1 Lu fxzz
85 -1.478924 1 Lu fxxx 59 -1.292781 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.483437D-01
MO Center= -2.4D-01, 4.3D-09, 4.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.414297 1 Lu s 53 -4.520898 1 Lu dxx
56 -4.470712 1 Lu dyy 58 -4.470712 1 Lu dzz
59 -4.314843 1 Lu dxx 62 -4.167077 1 Lu dyy
64 -4.167077 1 Lu dzz 10 3.925542 1 Lu s
47 -1.209396 1 Lu dxx 50 -1.180943 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 -0.003046 -0.000000 -0.000000
2 F 3.318449 0.000000 -0.000000 0.003046 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 576.4 date: Sun Oct 17 15:36:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188530367676
One electron energy = -2596.272894189800
Coulomb energy = 1226.221386238839
Exchange-Corr. energy = -76.272087522045
Nuclear repulsion energy = 110.135065105330
Numeric. integr. density = 51.000000788319
Total iterative time = 17.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443722D+00
MO Center= 1.3D+00, 8.7D-11, 8.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.532171 2 F s 129 0.426335 2 F s
23 -0.229993 1 Lu px 20 -0.207671 1 Lu px
121 -0.178926 2 F s 14 -0.171327 1 Lu px
120 -0.116621 2 F s 11 -0.083963 1 Lu px
88 -0.060207 1 Lu fxyy 90 -0.060207 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.513248D-01
MO Center= -1.1D-01, 4.7D-10, 4.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.218826 1 Lu fyzz 72 1.055646 1 Lu fyyz
83 0.560280 1 Lu fyzz 82 0.485268 1 Lu fyyz
71 -0.406438 1 Lu fyyy 93 0.402107 1 Lu fyzz
74 -0.352023 1 Lu fzzz 92 0.348272 1 Lu fyyz
81 -0.186797 1 Lu fyyy 84 -0.161788 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.513248D-01
MO Center= -1.1D-01, 6.4D-10, 6.5D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.218826 1 Lu fyyz 73 -1.055646 1 Lu fyzz
82 0.560280 1 Lu fyyz 83 -0.485268 1 Lu fyzz
74 -0.406438 1 Lu fzzz 92 0.402107 1 Lu fyyz
71 0.352023 1 Lu fyyy 93 -0.348272 1 Lu fyzz
84 -0.186797 1 Lu fzzz 81 0.161788 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.481879D-01
MO Center= -1.1D-01, -2.9D-10, -3.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634543 1 Lu fxyz 79 1.211625 1 Lu fxyz
89 0.865115 1 Lu fxyz 99 0.325744 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.481828D-01
MO Center= -1.1D-01, -2.3D-10, -2.2D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317273 1 Lu fxyy 70 -1.317273 1 Lu fxzz
78 0.605817 1 Lu fxyy 80 -0.605817 1 Lu fxzz
88 0.432553 1 Lu fxyy 90 -0.432553 1 Lu fxzz
98 0.162863 1 Lu fxyy 100 -0.162863 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.473800D-01
MO Center= -1.1D-01, -1.1D-10, -3.5D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.202316 1 Lu fxxy 67 -1.145708 1 Lu fxxz
76 0.551874 1 Lu fxxy 77 -0.525891 1 Lu fxxz
86 0.394809 1 Lu fxxy 87 -0.376221 1 Lu fxxz
71 -0.300670 1 Lu fyyy 73 -0.301291 1 Lu fyzz
72 0.287106 1 Lu fyyz 74 0.286513 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.473800D-01
MO Center= -1.1D-01, 2.3D-08, 2.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202316 1 Lu fxxz 66 1.145708 1 Lu fxxy
77 0.551874 1 Lu fxxz 76 0.525891 1 Lu fxxy
87 0.394809 1 Lu fxxz 86 0.376221 1 Lu fxxy
72 -0.301291 1 Lu fyyz 74 -0.300670 1 Lu fzzz
71 -0.286513 1 Lu fyyy 73 -0.287105 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.472262D-01
MO Center= -8.3D-02, -2.3D-08, -2.4D-08, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.010873 1 Lu fxyy 70 1.010872 1 Lu fxzz
65 -0.675000 1 Lu fxxx 78 0.460875 1 Lu fxyy
80 0.460875 1 Lu fxzz 88 0.326385 1 Lu fxyy
90 0.326385 1 Lu fxzz 75 -0.314220 1 Lu fxxx
85 -0.227321 1 Lu fxxx 98 0.116291 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.183067D-01
MO Center= 1.6D+00, 7.7D-10, 7.7D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433905 2 F px 130 0.357562 2 F px
122 0.296401 2 F px 53 -0.144979 1 Lu dxx
68 -0.133003 1 Lu fxyy 70 -0.133003 1 Lu fxzz
23 0.090354 1 Lu px 65 0.088013 1 Lu fxxx
5 -0.087094 1 Lu s 9 -0.083384 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.050654D-01
MO Center= 1.6D+00, 5.5D-11, 5.1D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.307792 2 F py 128 -0.306142 2 F pz
131 0.283596 2 F py 132 -0.282076 2 F pz
123 0.212184 2 F py 124 -0.211047 2 F pz
54 0.124690 1 Lu dxy 55 -0.124022 1 Lu dxz
66 -0.101447 1 Lu fxxy 67 0.100903 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.050654D-01
MO Center= 1.6D+00, -4.9D-10, -4.9D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.307792 2 F pz 127 0.306142 2 F py
132 0.283596 2 F pz 131 0.282076 2 F py
124 0.212184 2 F pz 123 0.211047 2 F py
55 0.124690 1 Lu dxz 54 0.124022 1 Lu dxy
67 -0.101447 1 Lu fxxz 66 -0.100903 1 Lu fxxy
Vector 26 Occ=1.000000D+00 E=-4.545771D-01
MO Center= -4.3D-01, 4.8D-09, 4.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884666 1 Lu s 8 -0.563710 1 Lu s
7 -0.394129 1 Lu s 5 0.233209 1 Lu s
6 0.196105 1 Lu s 29 -0.177060 1 Lu px
56 0.157774 1 Lu dyy 58 0.157774 1 Lu dzz
4 -0.149978 1 Lu s 10 0.136292 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.385342D-01
MO Center= -1.2D-01, -4.2D-09, -4.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477205 1 Lu dyy 58 -0.477205 1 Lu dzz
62 0.298811 1 Lu dyy 64 -0.298811 1 Lu dzz
50 0.256809 1 Lu dyy 52 -0.256809 1 Lu dzz
38 -0.199029 1 Lu dyy 40 0.199029 1 Lu dzz
44 0.070814 1 Lu dyy 46 -0.070814 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.385303D-01
MO Center= -1.2D-01, -1.7D-08, -1.7D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954251 1 Lu dyz 63 0.597710 1 Lu dyz
51 0.513580 1 Lu dyz 39 -0.398068 1 Lu dyz
45 0.141654 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.289884D-01
MO Center= -7.6D-01, -7.3D-10, -3.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.482946 1 Lu dxz 54 0.480392 1 Lu dxy
61 0.381549 1 Lu dxz 60 0.379531 1 Lu dxy
28 -0.297869 1 Lu pz 27 -0.296294 1 Lu py
31 -0.283963 1 Lu pz 30 -0.282462 1 Lu py
49 0.250744 1 Lu dxz 48 0.249419 1 Lu dxy
Vector 30 Occ=0.000000D+00 E=-2.289884D-01
MO Center= -7.6D-01, 3.1D-09, 3.0D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.482946 1 Lu dxy 55 -0.480392 1 Lu dxz
60 0.381549 1 Lu dxy 61 -0.379531 1 Lu dxz
27 -0.297869 1 Lu py 28 0.296294 1 Lu pz
30 -0.283963 1 Lu py 31 0.282462 1 Lu pz
48 0.250744 1 Lu dxy 49 -0.249419 1 Lu dxz
Vector 31 Occ=0.000000D+00 E=-2.170619D-01
MO Center= -1.0D+00, 2.9D-09, 2.8D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440455 1 Lu px 53 -0.323893 1 Lu dxx
59 -0.311108 1 Lu dxx 29 0.303764 1 Lu px
32 0.240748 1 Lu px 56 0.229164 1 Lu dyy
58 0.229164 1 Lu dzz 10 -0.221805 1 Lu s
23 -0.212642 1 Lu px 62 0.210964 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.669565D-01
MO Center= 3.6D-01, 7.9D-09, 7.9D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.506475 1 Lu dxy 55 0.494759 1 Lu dxz
60 0.352257 1 Lu dxy 61 0.344109 1 Lu dxz
27 0.324540 1 Lu py 33 0.318682 1 Lu py
28 0.317032 1 Lu pz 34 0.311311 1 Lu pz
48 0.272862 1 Lu dxy 30 0.268775 1 Lu py
Vector 33 Occ=0.000000D+00 E=-1.669565D-01
MO Center= 3.6D-01, 1.1D-09, 1.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.506475 1 Lu dxz 54 0.494759 1 Lu dxy
61 -0.352257 1 Lu dxz 60 0.344109 1 Lu dxy
28 -0.324540 1 Lu pz 34 -0.318682 1 Lu pz
27 0.317032 1 Lu py 33 0.311311 1 Lu py
49 -0.272862 1 Lu dxz 31 -0.268775 1 Lu pz
Vector 34 Occ=0.000000D+00 E=-1.044848D-01
MO Center= 9.1D-02, -9.6D-10, -1.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.202009 1 Lu s 62 -1.323783 1 Lu dyy
64 -1.323783 1 Lu dzz 59 -1.307410 1 Lu dxx
56 -0.616186 1 Lu dyy 58 -0.616186 1 Lu dzz
53 -0.500789 1 Lu dxx 29 0.223723 1 Lu px
50 -0.188030 1 Lu dyy 52 -0.188030 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.376986D-02
MO Center= -3.5D-01, -5.0D-10, -5.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.385187 1 Lu px 26 0.935455 1 Lu px
10 -0.800410 1 Lu s 59 0.792220 1 Lu dxx
29 -0.678231 1 Lu px 53 0.525574 1 Lu dxx
95 -0.457757 1 Lu fxxx 98 -0.403610 1 Lu fxyy
100 -0.403610 1 Lu fxzz 133 -0.388004 2 F s
Vector 36 Occ=0.000000D+00 E=-5.360477D-02
MO Center= -5.9D-02, 3.1D-09, 3.1D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.338907 1 Lu py 31 1.331105 1 Lu pz
33 -1.106702 1 Lu py 34 -1.100254 1 Lu pz
27 -1.034962 1 Lu py 28 -1.028931 1 Lu pz
101 0.477780 1 Lu fyyy 103 0.477774 1 Lu fyzz
102 0.474990 1 Lu fyyz 104 0.474996 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-5.360477D-02
MO Center= -5.9D-02, -5.1D-10, -3.1D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.338907 1 Lu pz 30 1.331105 1 Lu py
34 1.106702 1 Lu pz 33 -1.100254 1 Lu py
28 1.034962 1 Lu pz 27 -1.028931 1 Lu py
102 -0.477774 1 Lu fyyz 104 -0.477780 1 Lu fzzz
101 0.474996 1 Lu fyyy 103 0.474990 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 8.287558D-03
MO Center= -1.6D-01, 1.2D-09, 1.2D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.367737 1 Lu px 133 -4.322611 2 F s
9 3.879547 1 Lu s 59 2.157847 1 Lu dxx
134 1.569456 2 F px 26 -1.096136 1 Lu px
10 -1.010164 1 Lu s 32 -0.973960 1 Lu px
98 0.525069 1 Lu fxyy 100 0.525069 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.930752D-02
MO Center= -1.1D-01, 2.1D-08, 2.1D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867211 1 Lu dyz 57 -1.016699 1 Lu dyz
51 -0.473129 1 Lu dyz 39 0.326011 1 Lu dyz
45 -0.120040 1 Lu dyz 109 0.043943 1 Lu gxxyz
116 0.034370 1 Lu gyyyz 118 0.034370 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.934242D-02
MO Center= -1.1D-01, 6.2D-09, 6.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933612 1 Lu dyy 64 -0.933612 1 Lu dzz
56 -0.508344 1 Lu dyy 58 0.508344 1 Lu dzz
50 -0.236583 1 Lu dyy 52 0.236583 1 Lu dzz
38 0.163003 1 Lu dyy 40 -0.163003 1 Lu dzz
44 -0.060013 1 Lu dyy 46 0.060013 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.005485D-02
MO Center= -2.2D-01, -2.5D-08, -2.5D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.467822 1 Lu dxy 61 1.455557 1 Lu dxz
54 -0.709390 1 Lu dxy 55 -0.703463 1 Lu dxz
48 -0.303799 1 Lu dxy 49 -0.301261 1 Lu dxz
36 0.209537 1 Lu dxy 37 0.207786 1 Lu dxz
30 0.136712 1 Lu py 31 0.135569 1 Lu pz
Vector 42 Occ=0.000000D+00 E= 6.005485D-02
MO Center= -2.2D-01, -6.7D-09, -6.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.467822 1 Lu dxz 60 1.455557 1 Lu dxy
55 0.709390 1 Lu dxz 54 -0.703463 1 Lu dxy
49 0.303799 1 Lu dxz 48 -0.301261 1 Lu dxy
37 -0.209537 1 Lu dxz 36 0.207786 1 Lu dxy
31 -0.136712 1 Lu pz 30 0.135569 1 Lu py
Vector 43 Occ=0.000000D+00 E= 6.827018D-02
MO Center= 5.4D-01, -3.6D-09, -3.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.422533 1 Lu s 133 -2.077737 2 F s
10 1.889481 1 Lu s 62 -1.688236 1 Lu dyy
64 -1.688236 1 Lu dzz 53 -1.250565 1 Lu dxx
134 0.928796 2 F px 26 0.866172 1 Lu px
129 0.695972 2 F s 47 -0.579456 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.300119D-01
MO Center= -9.6D-01, 3.0D-09, 3.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.515508 1 Lu s 10 4.161349 1 Lu s
59 -3.812523 1 Lu dxx 62 -2.790350 1 Lu dyy
64 -2.790350 1 Lu dzz 56 -1.581177 1 Lu dyy
58 -1.581177 1 Lu dzz 133 1.427756 2 F s
53 -1.050779 1 Lu dxx 50 -0.779755 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.539830D-01
MO Center= 2.2D+00, 1.3D-09, 1.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.837091 1 Lu s 134 -1.807152 2 F px
62 -0.932090 1 Lu dyy 64 -0.932090 1 Lu dzz
133 -0.890578 2 F s 26 -0.885796 1 Lu px
32 0.692737 1 Lu px 130 0.528238 2 F px
95 0.392585 1 Lu fxxx 98 0.387692 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743005D-01
MO Center= 1.7D+00, 5.4D-10, 4.8D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.755873 2 F py 60 -1.522716 1 Lu dxy
136 1.397894 2 F pz 61 -1.212272 1 Lu dxz
30 -0.678600 1 Lu py 31 -0.540250 1 Lu pz
131 -0.436399 2 F py 132 -0.347428 2 F pz
33 -0.213181 1 Lu py 34 -0.169718 1 Lu pz
Vector 47 Occ=0.000000D+00 E= 1.743005D-01
MO Center= 1.7D+00, 7.0D-11, 1.1D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.755873 2 F pz 61 -1.522716 1 Lu dxz
135 -1.397894 2 F py 60 1.212272 1 Lu dxy
31 -0.678600 1 Lu pz 30 0.540250 1 Lu py
132 -0.436399 2 F pz 131 0.347428 2 F py
34 -0.213181 1 Lu pz 33 0.169718 1 Lu py
Vector 48 Occ=0.000000D+00 E= 3.369596D-01
MO Center= 1.0D+00, -5.7D-10, -5.8D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.420356 2 F s 9 -9.812814 1 Lu s
29 -7.581484 1 Lu px 134 -4.679964 2 F px
129 -3.390554 2 F s 59 -2.830714 1 Lu dxx
10 0.693332 1 Lu s 62 0.690988 1 Lu dyy
64 0.690988 1 Lu dzz 56 0.519084 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.804871D-01
MO Center= -1.1D-01, 4.4D-09, 4.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.005799 1 Lu pz 27 5.930140 1 Lu py
102 -2.320741 1 Lu fyyz 104 -2.320727 1 Lu fzzz
97 -2.287602 1 Lu fxxz 101 -2.291491 1 Lu fyyy
103 -2.291505 1 Lu fyzz 31 -2.258003 1 Lu pz
96 -2.258783 1 Lu fxxy 30 -2.229557 1 Lu py
Vector 50 Occ=0.000000D+00 E= 3.804871D-01
MO Center= -1.1D-01, 7.1D-10, 7.6D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.005799 1 Lu py 28 -5.930140 1 Lu pz
101 -2.320727 1 Lu fyyy 103 -2.320741 1 Lu fyzz
96 -2.287602 1 Lu fxxy 102 2.291505 1 Lu fyyz
104 2.291491 1 Lu fzzz 30 -2.258003 1 Lu py
97 2.258783 1 Lu fxxz 31 2.229557 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 4.349742D-01
MO Center= 1.7D-01, -1.2D-09, -1.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.652531 1 Lu px 95 -3.791771 1 Lu fxxx
29 -3.707319 1 Lu px 98 -3.604908 1 Lu fxyy
100 -3.604908 1 Lu fxzz 9 3.053745 1 Lu s
59 -1.704431 1 Lu dxx 88 -1.500712 1 Lu fxyy
90 -1.500712 1 Lu fxzz 85 -1.476692 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 5.700163D-01
MO Center= -1.8D-01, 2.1D-09, 2.1D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.953886 1 Lu s 53 -4.667790 1 Lu dxx
56 -4.458686 1 Lu dyy 58 -4.458686 1 Lu dzz
62 -4.109649 1 Lu dyy 64 -4.109649 1 Lu dzz
59 -3.862803 1 Lu dxx 10 3.723436 1 Lu s
26 -1.464529 1 Lu px 47 -1.417657 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441784D+00
MO Center= 1.3D+00, 1.3D-10, 1.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.532246 2 F s 129 0.424682 2 F s
23 -0.230047 1 Lu px 20 -0.200203 1 Lu px
121 -0.178901 2 F s 14 -0.170064 1 Lu px
120 -0.116612 2 F s 11 -0.083288 1 Lu px
26 -0.058653 1 Lu px 88 -0.058804 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.505023D-01
MO Center= -1.1D-01, 9.0D-10, 9.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217516 1 Lu fyzz 72 1.056681 1 Lu fyyz
83 0.560553 1 Lu fyzz 82 0.486503 1 Lu fyyz
71 -0.405982 1 Lu fyyy 93 0.399285 1 Lu fyzz
74 -0.352351 1 Lu fzzz 92 0.346539 1 Lu fyyz
81 -0.186901 1 Lu fyyy 84 -0.162211 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-9.505023D-01
MO Center= -1.1D-01, 1.1D-09, 1.1D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217516 1 Lu fyyz 73 -1.056681 1 Lu fyzz
82 0.560553 1 Lu fyyz 83 -0.486503 1 Lu fyzz
74 -0.405982 1 Lu fzzz 92 0.399285 1 Lu fyyz
71 0.352352 1 Lu fyyy 93 -0.346539 1 Lu fyzz
84 -0.186901 1 Lu fzzz 81 0.162211 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-9.468385D-01
MO Center= -1.1D-01, -2.4D-10, -2.4D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634399 1 Lu fxyz 79 1.211564 1 Lu fxyz
89 0.863324 1 Lu fxyz 99 0.329907 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.468319D-01
MO Center= -1.1D-01, -7.7D-10, -8.0D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317200 1 Lu fxyy 70 -1.317200 1 Lu fxzz
78 0.605791 1 Lu fxyy 80 -0.605791 1 Lu fxzz
88 0.431647 1 Lu fxyy 90 -0.431647 1 Lu fxzz
98 0.164956 1 Lu fxyy 100 -0.164956 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.452336D-01
MO Center= -1.1D-01, 3.8D-12, -6.8D-11, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.203481 1 Lu fxxy 67 -1.144706 1 Lu fxxz
76 0.552238 1 Lu fxxy 77 -0.525268 1 Lu fxxz
86 0.391929 1 Lu fxxy 87 -0.372788 1 Lu fxxz
71 -0.300836 1 Lu fyyy 73 -0.301383 1 Lu fyzz
72 0.286664 1 Lu fyyz 74 0.286144 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.452336D-01
MO Center= -1.1D-01, 6.9D-09, 7.3D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203481 1 Lu fxxz 66 1.144706 1 Lu fxxy
77 0.552238 1 Lu fxxz 76 0.525268 1 Lu fxxy
87 0.391929 1 Lu fxxz 86 0.372788 1 Lu fxxy
72 -0.301382 1 Lu fyyz 74 -0.300837 1 Lu fzzz
71 -0.286145 1 Lu fyyy 73 -0.286664 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.447151D-01
MO Center= -8.4D-02, -6.7D-09, -7.0D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011490 1 Lu fxyy 70 1.011489 1 Lu fxzz
65 -0.674812 1 Lu fxxx 78 0.464198 1 Lu fxyy
80 0.464198 1 Lu fxzz 88 0.333185 1 Lu fxyy
90 0.333185 1 Lu fxzz 75 -0.310519 1 Lu fxxx
85 -0.220137 1 Lu fxxx 98 0.121137 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.162678D-01
MO Center= 1.6D+00, 7.3D-10, 7.3D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432258 2 F px 130 0.356217 2 F px
122 0.295455 2 F px 53 -0.152757 1 Lu dxx
68 -0.132058 1 Lu fxyy 70 -0.132058 1 Lu fxzz
23 0.116889 1 Lu px 8 0.110454 1 Lu s
9 -0.095039 1 Lu s 5 -0.090922 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036494D-01
MO Center= 1.6D+00, 4.3D-11, 3.9D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.306915 2 F py 128 -0.305920 2 F pz
131 0.281067 2 F py 132 -0.280157 2 F pz
123 0.211143 2 F py 124 -0.210459 2 F pz
54 0.129529 1 Lu dxy 55 -0.129110 1 Lu dxz
66 -0.101618 1 Lu fxxy 67 0.101289 1 Lu fxxz
Vector 25 Occ=1.000000D+00 E=-7.036494D-01
MO Center= 1.6D+00, -4.8D-10, -4.8D-10, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.305920 2 F py 128 0.306915 2 F pz
131 0.280157 2 F py 132 0.281067 2 F pz
123 0.210459 2 F py 124 0.211143 2 F pz
54 0.129110 1 Lu dxy 55 0.129529 1 Lu dxz
66 -0.101289 1 Lu fxxy 67 -0.101618 1 Lu fxxz
Vector 26 Occ=0.000000D+00 E=-3.558445D-01
MO Center= -2.8D-01, -5.2D-09, -5.2D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.730026 1 Lu s 8 -1.395506 1 Lu s
7 -0.927190 1 Lu s 133 -0.872757 2 F s
26 -0.708986 1 Lu px 6 0.626416 1 Lu s
29 0.551723 1 Lu px 50 0.432661 1 Lu dyy
52 0.432661 1 Lu dzz 98 0.321818 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.623595D-01
MO Center= -1.2D-01, -1.0D-08, -1.1D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.589326 1 Lu dyy 58 -0.589326 1 Lu dzz
50 0.284174 1 Lu dyy 52 -0.284174 1 Lu dzz
62 0.248066 1 Lu dyy 64 -0.248066 1 Lu dzz
38 -0.189130 1 Lu dyy 40 0.189130 1 Lu dzz
108 -0.085359 1 Lu gxxyy 110 0.085359 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.623476D-01
MO Center= -1.2D-01, -1.4D-08, -1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.178365 1 Lu dyz 51 0.568375 1 Lu dyz
63 0.496458 1 Lu dyz 39 -0.378241 1 Lu dyz
109 -0.170676 1 Lu gxxyz 116 -0.152386 1 Lu gyyyz
118 -0.152386 1 Lu gyzzz 45 0.097372 1 Lu dyz
99 -0.058833 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.308685D-01
MO Center= -1.0D+00, -2.5D-07, -2.5D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.933959 1 Lu px 29 0.781682 1 Lu px
95 -0.551569 1 Lu fxxx 98 -0.546825 1 Lu fxyy
100 -0.546825 1 Lu fxzz 133 -0.413137 2 F s
53 -0.398166 1 Lu dxx 85 -0.315029 1 Lu fxxx
88 -0.315269 1 Lu fxyy 90 -0.315269 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.303433D-01
MO Center= -6.4D-01, 2.5D-07, 2.5D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.860895 1 Lu py 28 0.859564 1 Lu pz
54 -0.669010 1 Lu dxy 55 -0.667975 1 Lu dxz
101 -0.406343 1 Lu fyyy 102 -0.405701 1 Lu fyyz
103 -0.406330 1 Lu fyzz 104 -0.405715 1 Lu fzzz
96 -0.390197 1 Lu fxxy 97 -0.389593 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.303433D-01
MO Center= -6.4D-01, 4.3D-09, 5.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.859564 1 Lu py 28 -0.860895 1 Lu pz
54 -0.667975 1 Lu dxy 55 0.669010 1 Lu dxz
101 -0.405715 1 Lu fyyy 102 0.406330 1 Lu fyyz
103 -0.405701 1 Lu fyzz 104 0.406343 1 Lu fzzz
96 -0.389593 1 Lu fxxy 97 0.390197 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.839642D-01
MO Center= 4.7D-01, 1.8D-08, 1.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.555081 1 Lu dxy 61 0.550354 1 Lu dxz
30 0.499930 1 Lu py 31 0.495672 1 Lu pz
27 0.481844 1 Lu py 28 0.477741 1 Lu pz
54 0.370353 1 Lu dxy 55 0.367199 1 Lu dxz
96 -0.331651 1 Lu fxxy 97 -0.328826 1 Lu fxxz
Vector 33 Occ=0.000000D+00 E=-1.839642D-01
MO Center= 4.7D-01, 3.4D-09, 3.7D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.555081 1 Lu dxz 60 0.550354 1 Lu dxy
31 -0.499930 1 Lu pz 30 0.495672 1 Lu py
28 -0.481844 1 Lu pz 27 0.477741 1 Lu py
55 -0.370353 1 Lu dxz 54 0.367199 1 Lu dxy
97 0.331651 1 Lu fxxz 96 -0.328826 1 Lu fxxy
Vector 34 Occ=0.000000D+00 E=-9.654038D-02
MO Center= 1.7D+00, -3.5D-09, -3.6D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.580343 1 Lu s 133 -1.437904 2 F s
29 0.923135 1 Lu px 9 0.806468 1 Lu s
32 0.717428 1 Lu px 62 -0.532397 1 Lu dyy
64 -0.532397 1 Lu dzz 56 -0.441310 1 Lu dyy
58 -0.441310 1 Lu dzz 59 0.406007 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-5.613409D-03
MO Center= -2.3D+00, -3.6D-08, -3.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.664574 1 Lu s 62 -1.375276 1 Lu dyy
64 -1.375276 1 Lu dzz 9 1.296484 1 Lu s
59 -1.207800 1 Lu dxx 29 0.895670 1 Lu px
53 -0.889182 1 Lu dxx 32 -0.880418 1 Lu px
56 -0.680244 1 Lu dyy 58 -0.680244 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.394859D-03
MO Center= 3.6D-01, 3.5D-08, 3.4D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.002571 1 Lu py 34 -0.977948 1 Lu pz
30 0.925982 1 Lu py 31 0.903240 1 Lu pz
60 -0.335733 1 Lu dxy 61 -0.327488 1 Lu dxz
54 0.285529 1 Lu dxy 55 0.278517 1 Lu dxz
24 -0.252137 1 Lu py 25 -0.245944 1 Lu pz
Vector 37 Occ=0.000000D+00 E= 1.394859D-03
MO Center= 3.6D-01, -1.1D-09, 1.4D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.002571 1 Lu pz 33 -0.977948 1 Lu py
31 -0.925982 1 Lu pz 30 0.903240 1 Lu py
61 0.335733 1 Lu dxz 60 -0.327488 1 Lu dxy
55 -0.285529 1 Lu dxz 54 0.278517 1 Lu dxy
25 0.252137 1 Lu pz 24 -0.245944 1 Lu py
Vector 38 Occ=0.000000D+00 E= 2.776884D-02
MO Center= 8.1D-01, -6.2D-09, -6.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.675692 1 Lu px 133 -2.922175 2 F s
10 -2.482959 1 Lu s 59 2.174825 1 Lu dxx
9 1.840420 1 Lu s 26 -1.266174 1 Lu px
32 -1.230749 1 Lu px 134 0.843142 2 F px
62 0.669589 1 Lu dyy 64 0.669589 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.221751D-02
MO Center= -5.4D-01, -3.5D-09, -3.6D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.310730 1 Lu py 28 1.303781 1 Lu pz
60 -1.267375 1 Lu dxy 61 -1.260655 1 Lu dxz
30 -0.699308 1 Lu py 31 -0.695601 1 Lu pz
54 0.580415 1 Lu dxy 55 0.577337 1 Lu dxz
101 -0.571857 1 Lu fyyy 103 -0.571912 1 Lu fyzz
Vector 40 Occ=0.000000D+00 E= 7.221751D-02
MO Center= -5.4D-01, -1.1D-08, -1.1D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.310730 1 Lu pz 27 1.303781 1 Lu py
61 1.267375 1 Lu dxz 60 -1.260655 1 Lu dxy
31 0.699308 1 Lu pz 30 -0.695601 1 Lu py
55 -0.580415 1 Lu dxz 54 0.577337 1 Lu dxy
102 0.571912 1 Lu fyyz 104 0.571857 1 Lu fzzz
Vector 41 Occ=0.000000D+00 E= 8.400097D-02
MO Center= -1.1D-01, 1.2D-08, 1.2D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827261 1 Lu dyz 57 -0.858006 1 Lu dyz
51 -0.436644 1 Lu dyz 39 0.338367 1 Lu dyz
45 -0.150333 1 Lu dyz 116 -0.065642 1 Lu gyyyz
118 -0.065642 1 Lu gyzzz 109 -0.059265 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.409433D-02
MO Center= -1.1D-01, 9.7D-09, 9.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913652 1 Lu dyy 64 -0.913652 1 Lu dzz
56 -0.428882 1 Lu dyy 58 0.428882 1 Lu dzz
50 -0.218268 1 Lu dyy 52 0.218268 1 Lu dzz
38 0.169164 1 Lu dyy 40 -0.169164 1 Lu dzz
44 -0.075173 1 Lu dyy 46 0.075173 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.963016D-02
MO Center= 1.7D-01, -4.2D-09, -4.3D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.483770 1 Lu s 133 -2.135754 2 F s
59 1.363094 1 Lu dxx 134 1.255099 2 F px
29 1.130980 1 Lu px 26 0.964748 1 Lu px
62 -0.723558 1 Lu dyy 64 -0.723558 1 Lu dzz
53 -0.618698 1 Lu dxx 95 -0.387184 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.420660D-01
MO Center= 6.1D-01, 1.8D-09, 1.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.864232 1 Lu s 59 -2.716774 1 Lu dxx
10 1.865890 1 Lu s 62 -1.380781 1 Lu dyy
64 -1.380781 1 Lu dzz 133 1.382085 2 F s
134 1.349392 2 F px 32 -0.897095 1 Lu px
26 0.866497 1 Lu px 56 -0.823585 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.704218D-01
MO Center= 1.5D+00, -1.4D-09, -1.4D-09, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.588604 2 F py 136 -1.570781 2 F pz
60 1.451918 1 Lu dxy 61 1.435629 1 Lu dxz
30 0.614410 1 Lu py 31 0.607517 1 Lu pz
131 0.391923 2 F py 132 0.387526 2 F pz
27 -0.248813 1 Lu py 28 -0.246021 1 Lu pz
Vector 46 Occ=0.000000D+00 E= 1.704218D-01
MO Center= 1.5D+00, -9.1D-11, 3.2D-12, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.588604 2 F pz 135 -1.570781 2 F py
61 -1.451918 1 Lu dxz 60 1.435629 1 Lu dxy
31 -0.614410 1 Lu pz 30 0.607517 1 Lu py
132 -0.391923 2 F pz 131 0.387526 2 F py
28 0.248813 1 Lu pz 27 -0.246021 1 Lu py
Vector 47 Occ=0.000000D+00 E= 1.908415D-01
MO Center= 6.4D-01, -7.2D-10, -7.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.228196 1 Lu s 9 2.734344 1 Lu s
62 -2.646820 1 Lu dyy 64 -2.646820 1 Lu dzz
59 -2.292077 1 Lu dxx 134 -1.521501 2 F px
133 1.242101 2 F s 56 -1.110800 1 Lu dyy
58 -1.110800 1 Lu dzz 53 -0.950048 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.135694D-01
MO Center= 1.0D+00, 1.2D-09, 1.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.307727 2 F s 9 -11.610575 1 Lu s
29 -6.996196 1 Lu px 134 -4.615258 2 F px
129 -3.232203 2 F s 59 -2.273154 1 Lu dxx
26 -1.676736 1 Lu px 62 1.431406 1 Lu dyy
64 1.431406 1 Lu dzz 56 1.018063 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.824609D-01
MO Center= -2.4D-01, 4.3D-09, 4.4D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.034860 1 Lu py 28 6.020769 1 Lu pz
96 -2.363926 1 Lu fxxy 97 -2.358406 1 Lu fxxz
30 -2.315476 1 Lu py 31 -2.310070 1 Lu pz
101 -2.317553 1 Lu fyyy 102 -2.312340 1 Lu fyyz
103 -2.317752 1 Lu fyzz 104 -2.312141 1 Lu fzzz
Vector 50 Occ=0.000000D+00 E= 3.824609D-01
MO Center= -2.4D-01, 1.6D-09, 1.6D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.020769 1 Lu py 28 -6.034860 1 Lu pz
96 -2.358406 1 Lu fxxy 97 2.363926 1 Lu fxxz
30 -2.310070 1 Lu py 31 2.315476 1 Lu pz
101 -2.312141 1 Lu fyyy 102 2.317752 1 Lu fyyz
103 -2.312340 1 Lu fyzz 104 2.317553 1 Lu fzzz
Vector 51 Occ=0.000000D+00 E= 4.315724D-01
MO Center= -2.6D-01, 6.8D-09, 6.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.811532 1 Lu px 29 -4.872421 1 Lu px
95 -3.901079 1 Lu fxxx 98 -3.710036 1 Lu fxyy
100 -3.710036 1 Lu fxzz 133 3.221128 2 F s
88 -1.510145 1 Lu fxyy 90 -1.510145 1 Lu fxzz
85 -1.482028 1 Lu fxxx 59 -1.317892 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.500437D-01
MO Center= -2.4D-01, 1.6D-09, 1.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.423422 1 Lu s 53 -4.529674 1 Lu dxx
56 -4.466304 1 Lu dyy 58 -4.466304 1 Lu dzz
59 -4.296840 1 Lu dxx 62 -4.163728 1 Lu dyy
64 -4.163728 1 Lu dzz 10 3.916057 1 Lu s
47 -1.211369 1 Lu dxx 50 -1.181120 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 0.003220 -0.000000 -0.000000
2 F 3.298449 0.000000 -0.000000 -0.003220 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 603.1 date: Sun Oct 17 15:36:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546686743
One electron energy = -2595.628206020974
Coulomb energy = 1225.887654020994
Exchange-Corr. energy = -76.270077257351
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001711169
Total iterative time = 12.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, 4.2D-03, 3.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -9.4D-07, 5.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.325413 1 Lu fyyz 73 -0.918289 1 Lu fyzz
82 0.609272 1 Lu fyyz 74 -0.441978 1 Lu fzzz
92 0.437273 1 Lu fyyz 83 -0.422123 1 Lu fyzz
71 0.306211 1 Lu fyyy 93 -0.302957 1 Lu fyzz
84 -0.203129 1 Lu fzzz 102 0.163838 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -9.3D-07, -5.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.325419 1 Lu fyzz 72 0.918284 1 Lu fyyz
83 0.609275 1 Lu fyzz 71 -0.441972 1 Lu fyyy
93 0.437275 1 Lu fyzz 82 0.422121 1 Lu fyyz
74 -0.306215 1 Lu fzzz 92 0.302955 1 Lu fyyz
81 -0.203126 1 Lu fyyy 103 0.163839 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, -3.9D-07, 2.4D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, -3.9D-07, -8.0D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317237 1 Lu fxyy 70 -1.317300 1 Lu fxzz
78 0.605796 1 Lu fxyy 80 -0.605824 1 Lu fxzz
88 0.432547 1 Lu fxyy 90 -0.432567 1 Lu fxzz
98 0.162778 1 Lu fxyy 100 -0.162785 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, 2.2D-05, 7.6D-10, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661005 1 Lu fxxz 77 0.762410 1 Lu fxxz
87 0.545424 1 Lu fxxz 72 -0.416200 1 Lu fyyz
74 -0.415390 1 Lu fzzz 97 0.211055 1 Lu fxxz
82 -0.192842 1 Lu fyyz 84 -0.192468 1 Lu fzzz
92 -0.135914 1 Lu fyyz 94 -0.135647 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, 2.2D-05, 3.0D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.660959 1 Lu fxxy 76 0.762389 1 Lu fxxy
86 0.545409 1 Lu fxxy 71 -0.415372 1 Lu fyyy
73 -0.416208 1 Lu fyzz 96 0.211049 1 Lu fxxy
81 -0.192460 1 Lu fyyy 83 -0.192845 1 Lu fyzz
91 -0.135641 1 Lu fyyy 93 -0.135916 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, 8.4D-05, -4.3D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011203 1 Lu fxyy 70 1.011210 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460981 1 Lu fxyy
80 0.460984 1 Lu fxzz 88 0.326242 1 Lu fxyy
90 0.326244 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116084 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, 4.8D-03, 2.2D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130462 1 Lu fxyy 70 -0.130467 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 5.0D-03, -9.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434135 2 F pz 132 0.400219 2 F pz
124 0.299353 2 F pz 55 0.175859 1 Lu dxz
67 -0.140086 1 Lu fxxz 49 0.085426 1 Lu dxz
37 -0.078603 1 Lu dxz 25 -0.063350 1 Lu pz
77 -0.063384 1 Lu fxxz 28 0.060406 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 5.0D-03, 8.6D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434133 2 F py 131 0.400218 2 F py
123 0.299352 2 F py 54 0.175856 1 Lu dxy
66 -0.140082 1 Lu fxxy 48 0.085425 1 Lu dxy
36 -0.078602 1 Lu dxy 24 -0.063350 1 Lu py
76 -0.063382 1 Lu fxxy 27 0.060406 1 Lu py
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, -8.0D-04, 1.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157826 1 Lu dyy 58 0.157827 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, -1.9D-04, 9.8D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477366 1 Lu dyy 58 -0.477369 1 Lu dzz
62 0.298233 1 Lu dyy 64 -0.298235 1 Lu dzz
50 0.257008 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199178 1 Lu dyy 40 0.199179 1 Lu dzz
44 0.070892 1 Lu dyy 46 -0.070893 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, -1.9D-04, 1.4D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596540 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -1.6D-03, 1.1D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684701 1 Lu dxz 61 0.539522 1 Lu dxz
28 -0.418840 1 Lu pz 31 -0.398803 1 Lu pz
49 0.355737 1 Lu dxz 37 -0.276668 1 Lu dxz
34 -0.225852 1 Lu pz 102 0.189493 1 Lu fyyz
104 0.189482 1 Lu fzzz 25 0.185381 1 Lu pz
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -2.0D-03, -1.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684693 1 Lu dxy 60 0.539516 1 Lu dxy
27 -0.418839 1 Lu py 30 -0.398803 1 Lu py
48 0.355733 1 Lu dxy 36 -0.276665 1 Lu dxy
33 -0.225851 1 Lu py 101 0.189481 1 Lu fyyy
103 0.189492 1 Lu fyzz 24 0.185381 1 Lu py
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, -2.4D-03, -9.9D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229553 1 Lu dyy
58 0.229556 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210231 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, 1.3D-03, 2.3D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704674 1 Lu dxz 61 0.486451 1 Lu dxz
28 0.454773 1 Lu pz 34 0.444378 1 Lu pz
31 0.378736 1 Lu pz 49 0.380189 1 Lu dxz
37 -0.296695 1 Lu dxz 97 -0.276817 1 Lu fxxz
136 -0.187286 2 F pz 102 -0.181399 1 Lu fyyz
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, 1.4D-03, -2.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704666 1 Lu dxy 60 0.486446 1 Lu dxy
27 0.454771 1 Lu py 33 0.444377 1 Lu py
30 0.378734 1 Lu py 48 0.380185 1 Lu dxy
36 -0.296691 1 Lu dxy 96 -0.276815 1 Lu fxxy
135 -0.187286 2 F py 101 -0.181364 1 Lu fyyy
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, 2.5D-04, 6.6D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616447 1 Lu dyy 58 -0.616448 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187986 1 Lu dyy 52 -0.187987 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, -5.9D-04, 4.3D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402053 1 Lu fxyy
100 -0.402051 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 3.9D-04, 5.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.884963 1 Lu py 33 -1.560759 1 Lu py
27 -1.457373 1 Lu py 101 0.672872 1 Lu fyyy
103 0.672864 1 Lu fyzz 96 0.644344 1 Lu fxxy
24 -0.637031 1 Lu py 86 0.391619 1 Lu fxxy
91 0.382971 1 Lu fyyy 93 0.382973 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 1.3D-04, -5.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.884971 1 Lu pz 34 -1.560765 1 Lu pz
28 -1.457378 1 Lu pz 102 0.672866 1 Lu fyyz
104 0.672874 1 Lu fzzz 97 0.644346 1 Lu fxxz
25 -0.637034 1 Lu pz 87 0.391621 1 Lu fxxz
92 0.382974 1 Lu fyyz 94 0.382973 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, -6.9D-05, -1.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841257 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530526 1 Lu fxyy 100 0.530529 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, 3.6D-04, 1.0D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034070 1 Lu gyyyz 118 0.034069 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, 3.7D-04, 6.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933685 1 Lu dyy 64 -0.933677 1 Lu dzz
56 -0.507634 1 Lu dyy 58 0.507625 1 Lu dzz
50 -0.236494 1 Lu dyy 52 0.236490 1 Lu dzz
38 0.162940 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060031 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, -6.5D-04, 1.8D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068551 1 Lu dxz 55 -0.998211 1 Lu dxz
49 -0.427757 1 Lu dxz 37 0.294960 1 Lu dxz
31 0.192542 1 Lu pz 136 -0.129885 2 F pz
43 -0.106840 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068656 1 Lu pz 112 0.053124 1 Lu gxyyz
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, -6.7D-04, -3.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068523 1 Lu dxy 54 -0.998198 1 Lu dxy
48 -0.427751 1 Lu dxy 36 0.294956 1 Lu dxy
30 0.192541 1 Lu py 135 -0.129885 2 F py
42 -0.106838 1 Lu dxy 131 -0.086548 2 F py
24 -0.068656 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 43 Occ=0.000000D+00 E= 6.755362D-02
MO Center= 5.2D-01, 1.8D-03, -8.6D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668290 1 Lu dyy
64 -1.668300 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, -2.4D-03, 1.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179226 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802564 1 Lu dyy
64 -2.802555 1 Lu dzz 56 -1.582305 1 Lu dyy
58 -1.582309 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781305 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, 6.7D-03, 4.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929783 1 Lu dyy 64 -0.929792 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 5.0D-03, 7.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237356 2 F pz 61 -1.937666 1 Lu dxz
31 -0.861131 1 Lu pz 132 -0.557882 2 F pz
34 -0.272605 1 Lu pz 55 0.118932 1 Lu dxz
124 -0.112725 2 F pz 128 -0.100390 2 F pz
49 0.076006 1 Lu dxz 97 0.068785 1 Lu fxxz
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 5.1D-03, -7.5D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237347 2 F py 60 -1.937642 1 Lu dxy
30 -0.861127 1 Lu py 131 -0.557879 2 F py
33 -0.272603 1 Lu py 54 0.118931 1 Lu dxy
123 -0.112724 2 F py 127 -0.100390 2 F py
48 0.076005 1 Lu dxy 96 0.068783 1 Lu fxxy
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, 3.2D-03, -2.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684467 1 Lu dyy
64 0.684495 1 Lu dzz 56 0.520288 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, 1.9D-05, 9.8D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437945 1 Lu pz 102 -3.260420 1 Lu fyyz
104 -3.260421 1 Lu fzzz 97 -3.213357 1 Lu fxxz
31 -3.172122 1 Lu pz 87 -1.374387 1 Lu fxxz
92 -1.364305 1 Lu fyyz 94 -1.364301 1 Lu fzzz
34 0.867354 1 Lu pz 77 -0.508397 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, 7.4D-05, -9.5D-08, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437915 1 Lu py 101 -3.260409 1 Lu fyyy
103 -3.260409 1 Lu fyzz 96 -3.213347 1 Lu fxxy
30 -3.172110 1 Lu py 86 -1.374382 1 Lu fxxy
91 -1.364296 1 Lu fyyy 93 -1.364300 1 Lu fyzz
33 0.867351 1 Lu py 76 -0.508395 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, 7.2D-04, -6.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601642 1 Lu fxyy
100 -3.601637 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500219 1 Lu fxyy
90 -1.500220 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694290D-01
MO Center= -1.8D-01, -2.0D-04, 5.4D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958685 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461988 1 Lu dyy 58 -4.461986 1 Lu dzz
62 -4.112087 1 Lu dyy 64 -4.112088 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416223 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, 4.2D-03, 6.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 7.9D-07, 1.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.310697 1 Lu fyyz 73 -0.938632 1 Lu fyzz
82 0.603448 1 Lu fyyz 74 -0.437053 1 Lu fzzz
83 -0.432148 1 Lu fyzz 92 0.429841 1 Lu fyyz
71 0.312981 1 Lu fyyy 93 -0.307823 1 Lu fyzz
84 -0.201205 1 Lu fzzz 102 0.165775 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 8.0D-07, -1.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.310704 1 Lu fyzz 72 0.938627 1 Lu fyyz
83 0.603451 1 Lu fyzz 71 -0.437046 1 Lu fyyy
82 0.432146 1 Lu fyyz 93 0.429844 1 Lu fyzz
74 -0.312986 1 Lu fzzz 92 0.307821 1 Lu fyyz
81 -0.201201 1 Lu fyyy 103 0.165776 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, -2.5D-06, 1.7D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, -2.5D-06, 1.2D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317168 1 Lu fxyy 70 -1.317217 1 Lu fxzz
78 0.605771 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431640 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164877 1 Lu fxyy 100 -0.164883 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 2.2D-05, 1.5D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661113 1 Lu fxxz 77 0.762246 1 Lu fxxz
87 0.541012 1 Lu fxxz 72 -0.415953 1 Lu fyyz
74 -0.415242 1 Lu fzzz 97 0.210583 1 Lu fxxz
82 -0.192603 1 Lu fyyz 84 -0.192274 1 Lu fzzz
92 -0.138896 1 Lu fyyz 94 -0.138665 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 2.4D-05, -1.4D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661062 1 Lu fxxy 76 0.762223 1 Lu fxxy
86 0.540995 1 Lu fxxy 71 -0.415221 1 Lu fyyy
73 -0.415963 1 Lu fyzz 96 0.210577 1 Lu fxxy
81 -0.192264 1 Lu fyyy 83 -0.192608 1 Lu fyzz
91 -0.138658 1 Lu fyyy 93 -0.138900 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454830D-01
MO Center= -8.5D-02, 8.0D-05, -1.4D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011803 1 Lu fxyy 70 1.011837 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464292 1 Lu fxyy
80 0.464307 1 Lu fxzz 88 0.333050 1 Lu fxyy
90 0.333061 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121019 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, 4.8D-03, 2.0D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129483 1 Lu fxyy 70 -0.129488 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 5.0D-03, -7.6D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433336 2 F py 131 0.397110 2 F py
123 0.298193 2 F py 54 0.182813 1 Lu dxy
66 -0.140447 1 Lu fxxy 48 0.091673 1 Lu dxy
36 -0.079985 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066661 1 Lu fxxy 27 0.062603 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 5.0D-03, 6.7D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433337 2 F pz 132 0.397112 2 F pz
124 0.298194 2 F pz 55 0.182815 1 Lu dxz
67 -0.140450 1 Lu fxxz 49 0.091675 1 Lu dxz
37 -0.079986 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066660 1 Lu fxxz 28 0.062597 1 Lu pz
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, -5.2D-04, -1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394788 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432354 1 Lu dyy
52 0.432356 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, -1.0D-04, -2.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588993 1 Lu dyy 58 -0.588996 1 Lu dzz
50 0.284212 1 Lu dyy 52 -0.284210 1 Lu dzz
62 0.248284 1 Lu dyy 64 -0.248289 1 Lu dzz
38 -0.189161 1 Lu dyy 40 0.189162 1 Lu dzz
108 -0.085278 1 Lu gxxyy 110 0.085276 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, -1.0D-04, -2.2D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, 2.7D-03, -1.2D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545818 1 Lu fxyy
100 -0.545816 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, -1.5D-03, -3.2D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.213025 1 Lu pz 55 -0.946783 1 Lu dxz
102 -0.572669 1 Lu fyyz 104 -0.572685 1 Lu fzzz
97 -0.549419 1 Lu fxxz 49 -0.450026 1 Lu dxz
31 0.340061 1 Lu pz 61 -0.322032 1 Lu dxz
37 0.302713 1 Lu dxz 87 -0.166775 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, -7.0D-03, 3.3D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.212954 1 Lu py 54 -0.946742 1 Lu dxy
101 -0.572655 1 Lu fyyy 103 -0.572639 1 Lu fyzz
96 -0.549391 1 Lu fxxy 48 -0.450007 1 Lu dxy
30 0.340051 1 Lu py 60 -0.322034 1 Lu dxy
36 0.302700 1 Lu dxy 86 -0.166773 1 Lu fxxy
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, 1.7D-03, 7.8D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779213 1 Lu dxz 31 0.705803 1 Lu pz
28 0.677690 1 Lu pz 55 0.518005 1 Lu dxz
97 -0.466984 1 Lu fxxz 102 -0.349648 1 Lu fyyz
104 -0.349556 1 Lu fzzz 49 0.317284 1 Lu dxz
37 -0.243352 1 Lu dxz 136 -0.240120 2 F pz
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, 1.9D-03, -3.4D-08, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779196 1 Lu dxy 30 0.705798 1 Lu py
27 0.677712 1 Lu py 54 0.517993 1 Lu dxy
96 -0.466991 1 Lu fxxy 101 -0.349566 1 Lu fyyy
103 -0.349656 1 Lu fyzz 48 0.317278 1 Lu dxy
36 -0.243347 1 Lu dxy 135 -0.240115 2 F py
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, 5.1D-03, -1.2D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528753 1 Lu dyy
64 -0.528757 1 Lu dzz 56 -0.440632 1 Lu dyy
58 -0.440639 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046127D-03
MO Center= -2.3D+00, -7.1D-03, -5.5D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373619 1 Lu dyy
64 -1.373613 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678074 1 Lu dyy 58 -0.678077 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, 1.2D-03, 2.4D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400882 1 Lu pz 31 1.290176 1 Lu pz
61 -0.472906 1 Lu dxz 55 0.398104 1 Lu dxz
25 -0.351237 1 Lu pz 28 -0.248013 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176637 1 Lu dxz
136 -0.163840 2 F pz 87 0.145455 1 Lu fxxz
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, 1.9D-03, -1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400875 1 Lu py 30 1.290169 1 Lu py
60 -0.472901 1 Lu dxy 54 0.398097 1 Lu dxy
24 -0.351239 1 Lu py 27 -0.248023 1 Lu py
21 -0.194233 1 Lu py 48 0.176634 1 Lu dxy
135 -0.163847 2 F py 86 0.145458 1 Lu fxxy
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, 3.1D-03, -3.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666155 1 Lu dyy 64 0.666142 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, -1.2D-03, -2.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850516 1 Lu pz 61 -1.793798 1 Lu dxz
31 -0.988993 1 Lu pz 55 0.819121 1 Lu dxz
102 -0.807424 1 Lu fyyz 104 -0.807350 1 Lu fzzz
97 -0.779919 1 Lu fxxz 34 0.714344 1 Lu pz
49 0.379244 1 Lu dxz 87 -0.367464 1 Lu fxxz
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, -1.4D-03, 2.6D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850507 1 Lu py 60 -1.793769 1 Lu dxy
30 -0.988987 1 Lu py 54 0.819108 1 Lu dxy
101 -0.807345 1 Lu fyyy 103 -0.807420 1 Lu fyzz
96 -0.779915 1 Lu fxxy 33 0.714342 1 Lu py
48 0.379238 1 Lu dxy 86 -0.367462 1 Lu fxxy
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, 9.0D-06, 2.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, 1.2D-05, 2.6D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913569 1 Lu dyy 64 -0.913838 1 Lu dzz
56 -0.429188 1 Lu dyy 58 0.429192 1 Lu dzz
50 -0.218339 1 Lu dyy 52 0.218337 1 Lu dzz
38 0.169147 1 Lu dyy 40 -0.169174 1 Lu dzz
44 -0.075140 1 Lu dyy 46 0.075136 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, 9.1D-04, -8.4D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709670 1 Lu dyy 64 -0.709427 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, 2.0D-03, 5.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414714 1 Lu dyy
64 -1.414698 1 Lu dzz 133 1.403403 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834050 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, 4.6D-03, 7.4D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227562 2 F pz 61 2.028847 1 Lu dxz
31 0.860124 1 Lu pz 132 0.551762 2 F pz
28 -0.359919 1 Lu pz 34 0.329509 1 Lu pz
102 0.156647 1 Lu fyyz 104 0.156629 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, 5.0D-03, -6.9D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227553 2 F py 60 2.028830 1 Lu dxy
30 0.860111 1 Lu py 131 0.551759 2 F py
27 -0.359892 1 Lu py 33 0.329513 1 Lu py
101 0.156617 1 Lu fyyy 103 0.156636 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, 1.9D-03, -6.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629031 1 Lu dyy 64 -2.629018 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095562 1 Lu dyy
58 -1.095567 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, 3.2D-03, 3.6D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428117 1 Lu dyy
64 1.428148 1 Lu dzz 56 1.021663 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, -3.6D-04, 7.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524506 1 Lu pz 97 -3.339413 1 Lu fxxz
31 -3.268436 1 Lu pz 102 -3.274070 1 Lu fyyz
104 -3.273778 1 Lu fzzz 92 -1.257939 1 Lu fyyz
94 -1.258007 1 Lu fzzz 87 -1.238376 1 Lu fxxz
34 0.943818 1 Lu pz 77 -0.439679 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, -1.8D-04, -6.2D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524455 1 Lu py 96 -3.339388 1 Lu fxxy
30 -3.268418 1 Lu py 101 -3.273756 1 Lu fyyy
103 -3.274047 1 Lu fyzz 91 -1.257997 1 Lu fyyy
93 -1.257929 1 Lu fyzz 86 -1.238366 1 Lu fxxy
33 0.943811 1 Lu py 76 -0.439676 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, -5.0D-04, 1.1D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704483 1 Lu fxyy
100 -3.704478 1 Lu fxzz 133 3.233310 2 F s
88 -1.508547 1 Lu fxyy 90 -1.508548 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, -3.5D-04, 3.7D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468551 1 Lu dyy 58 -4.468547 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210328 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 0.000047 0.000002 -0.000000
2 F 3.308449 0.010000 -0.000000 -0.000047 -0.000002 0.000000
atom: 2 xyz: 2(-) wall time: 624.8 date: Sun Oct 17 15:36:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546690821
One electron energy = -2595.628206078078
Coulomb energy = 1225.887654080988
Exchange-Corr. energy = -76.270077264319
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001718100
Total iterative time = 12.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, -4.2D-03, -7.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 9.4D-07, 5.8D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.346163 1 Lu fyyz 73 0.887591 1 Lu fyzz
82 0.618810 1 Lu fyyz 74 -0.448898 1 Lu fzzz
92 0.444118 1 Lu fyyz 83 0.408012 1 Lu fyzz
71 -0.295974 1 Lu fyyy 93 0.292829 1 Lu fyzz
84 -0.206310 1 Lu fzzz 102 0.166403 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 9.3D-07, -5.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.346170 1 Lu fyzz 72 -0.887587 1 Lu fyyz
83 0.618813 1 Lu fyzz 71 -0.448891 1 Lu fyyy
93 0.444121 1 Lu fyzz 82 -0.408010 1 Lu fyyz
74 0.295979 1 Lu fzzz 92 -0.292828 1 Lu fyyz
81 -0.206306 1 Lu fyyy 103 0.166404 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, 3.9D-07, 9.5D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, 3.9D-07, -3.7D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317237 1 Lu fxyy 70 -1.317300 1 Lu fxzz
78 0.605796 1 Lu fxyy 80 -0.605824 1 Lu fxzz
88 0.432547 1 Lu fxyy 90 -0.432567 1 Lu fxzz
98 0.162778 1 Lu fxyy 100 -0.162785 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, -2.2D-05, -2.4D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.660989 1 Lu fxxz 77 0.762402 1 Lu fxxz
87 0.545419 1 Lu fxxz 72 -0.416196 1 Lu fyyz
74 -0.415386 1 Lu fzzz 97 0.211053 1 Lu fxxz
82 -0.192840 1 Lu fyyz 84 -0.192466 1 Lu fzzz
92 -0.135912 1 Lu fyyz 94 -0.135646 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, -2.2D-05, 3.6D-09, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.660942 1 Lu fxxy 76 0.762381 1 Lu fxxy
86 0.545404 1 Lu fxxy 71 -0.415368 1 Lu fyyy
73 -0.416203 1 Lu fyzz 96 0.211047 1 Lu fxxy
81 -0.192458 1 Lu fyyy 83 -0.192843 1 Lu fyzz
91 -0.135640 1 Lu fyyy 93 -0.135915 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, -8.4D-05, -1.2D-09, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011202 1 Lu fxyy 70 1.011210 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460981 1 Lu fxyy
80 0.460984 1 Lu fxzz 88 0.326242 1 Lu fxyy
90 0.326244 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116084 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, -4.8D-03, 7.1D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130462 1 Lu fxyy 70 -0.130467 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -5.0D-03, -3.8D-08, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434130 2 F pz 132 0.400216 2 F pz
124 0.299350 2 F pz 55 0.175857 1 Lu dxz
67 -0.140084 1 Lu fxxz 49 0.085425 1 Lu dxz
37 -0.078602 1 Lu dxz 25 -0.063349 1 Lu pz
77 -0.063383 1 Lu fxxz 28 0.060405 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -5.0D-03, 3.7D-08, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434129 2 F py 131 0.400214 2 F py
123 0.299349 2 F py 54 0.175855 1 Lu dxy
66 -0.140081 1 Lu fxxy 48 0.085424 1 Lu dxy
36 -0.078601 1 Lu dxy 24 -0.063349 1 Lu py
76 -0.063381 1 Lu fxxy 27 0.060405 1 Lu py
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, 8.0D-04, 1.5D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157826 1 Lu dyy 58 0.157827 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, 1.9D-04, 9.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477366 1 Lu dyy 58 -0.477369 1 Lu dzz
62 0.298233 1 Lu dyy 64 -0.298235 1 Lu dzz
50 0.257008 1 Lu dyy 52 -0.257010 1 Lu dzz
38 -0.199178 1 Lu dyy 40 0.199179 1 Lu dzz
44 0.070892 1 Lu dyy 46 -0.070893 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, 1.9D-04, 1.3D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596541 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 1.6D-03, -2.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684694 1 Lu dxz 61 0.539516 1 Lu dxz
28 -0.418836 1 Lu pz 31 -0.398799 1 Lu pz
49 0.355733 1 Lu dxz 37 -0.276665 1 Lu dxz
34 -0.225849 1 Lu pz 102 0.189491 1 Lu fyyz
104 0.189480 1 Lu fzzz 25 0.185379 1 Lu pz
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 2.0D-03, 2.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684686 1 Lu dxy 60 0.539511 1 Lu dxy
27 -0.418835 1 Lu py 30 -0.398799 1 Lu py
48 0.355730 1 Lu dxy 36 -0.276662 1 Lu dxy
33 -0.225849 1 Lu py 101 0.189479 1 Lu fyyy
103 0.189490 1 Lu fyzz 24 0.185379 1 Lu py
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, 2.4D-03, -5.6D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229553 1 Lu dyy
58 0.229556 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210231 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, -1.3D-03, 3.2D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704672 1 Lu dxz 61 0.486450 1 Lu dxz
28 0.454771 1 Lu pz 34 0.444377 1 Lu pz
31 0.378734 1 Lu pz 49 0.380188 1 Lu dxz
37 -0.296694 1 Lu dxz 97 -0.276816 1 Lu fxxz
136 -0.187286 2 F pz 102 -0.181398 1 Lu fyyz
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, -1.4D-03, -3.1D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704664 1 Lu dxy 60 0.486445 1 Lu dxy
27 0.454769 1 Lu py 33 0.444375 1 Lu py
30 0.378733 1 Lu py 48 0.380184 1 Lu dxy
36 -0.296690 1 Lu dxy 96 -0.276814 1 Lu fxxy
135 -0.187285 2 F py 101 -0.181363 1 Lu fyyy
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, -2.5D-04, 3.4D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616447 1 Lu dyy 58 -0.616448 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187986 1 Lu dyy 52 -0.187987 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, 5.9D-04, -6.4D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402053 1 Lu fxyy
100 -0.402051 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -3.9D-04, 2.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.885349 1 Lu py 33 -1.561078 1 Lu py
27 -1.457671 1 Lu py 101 0.673009 1 Lu fyyy
103 0.673001 1 Lu fyzz 96 0.644476 1 Lu fxxy
24 -0.637162 1 Lu py 86 0.391700 1 Lu fxxy
91 0.383050 1 Lu fyyy 93 0.383051 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -1.3D-04, -2.2D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.885357 1 Lu pz 34 -1.561084 1 Lu pz
28 -1.457677 1 Lu pz 102 0.673004 1 Lu fyyz
104 0.673012 1 Lu fzzz 97 0.644478 1 Lu fxxz
25 -0.637164 1 Lu pz 87 0.391701 1 Lu fxxz
92 0.383053 1 Lu fyyz 94 0.383051 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, 6.9D-05, 1.5D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841257 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530526 1 Lu fxyy 100 0.530529 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, -3.5D-04, 8.2D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034070 1 Lu gyyyz 118 0.034069 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, -3.7D-04, 5.6D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933685 1 Lu dyy 64 -0.933677 1 Lu dzz
56 -0.507634 1 Lu dyy 58 0.507625 1 Lu dzz
50 -0.236494 1 Lu dyy 52 0.236490 1 Lu dzz
38 0.162940 1 Lu dyy 40 -0.162938 1 Lu dzz
44 -0.060033 1 Lu dyy 46 0.060031 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, 6.5D-04, 6.2D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068554 1 Lu dxz 55 -0.998212 1 Lu dxz
49 -0.427757 1 Lu dxz 37 0.294961 1 Lu dxz
31 0.192543 1 Lu pz 136 -0.129885 2 F pz
43 -0.106840 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068657 1 Lu pz 112 0.053124 1 Lu gxyyz
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, 6.7D-04, -2.3D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068526 1 Lu dxy 54 -0.998199 1 Lu dxy
48 -0.427752 1 Lu dxy 36 0.294957 1 Lu dxy
30 0.192541 1 Lu py 135 -0.129885 2 F py
42 -0.106839 1 Lu dxy 131 -0.086548 2 F py
24 -0.068656 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 43 Occ=0.000000D+00 E= 6.755363D-02
MO Center= 5.2D-01, -1.8D-03, -2.5D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668290 1 Lu dyy
64 -1.668300 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, 2.4D-03, 7.8D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179225 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802564 1 Lu dyy
64 -2.802555 1 Lu dzz 56 -1.582305 1 Lu dyy
58 -1.582309 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781305 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, -6.7D-03, 1.9D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929783 1 Lu dyy 64 -0.929792 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -5.0D-03, -3.8D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237372 2 F pz 61 -1.937679 1 Lu dxz
31 -0.861137 1 Lu pz 132 -0.557885 2 F pz
34 -0.272607 1 Lu pz 55 0.118933 1 Lu dxz
124 -0.112726 2 F pz 128 -0.100391 2 F pz
49 0.076006 1 Lu dxz 97 0.068785 1 Lu fxxz
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -5.1D-03, 4.0D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237362 2 F py 60 -1.937656 1 Lu dxy
30 -0.861133 1 Lu py 131 -0.557883 2 F py
33 -0.272605 1 Lu py 54 0.118932 1 Lu dxy
123 -0.112725 2 F py 127 -0.100390 2 F py
48 0.076005 1 Lu dxy 96 0.068783 1 Lu fxxy
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, -3.2D-03, -5.3D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684467 1 Lu dyy
64 0.684495 1 Lu dzz 56 0.520288 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, -1.9D-05, 2.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437885 1 Lu pz 102 -3.260397 1 Lu fyyz
104 -3.260398 1 Lu fzzz 97 -3.213335 1 Lu fxxz
31 -3.172100 1 Lu pz 87 -1.374378 1 Lu fxxz
92 -1.364296 1 Lu fyyz 94 -1.364291 1 Lu fzzz
34 0.867348 1 Lu pz 77 -0.508393 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, -7.4D-05, -2.3D-07, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437855 1 Lu py 101 -3.260386 1 Lu fyyy
103 -3.260386 1 Lu fyzz 96 -3.213324 1 Lu fxxy
30 -3.172088 1 Lu py 86 -1.374372 1 Lu fxxy
91 -1.364286 1 Lu fyyy 93 -1.364291 1 Lu fyzz
33 0.867345 1 Lu py 76 -0.508391 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, -7.2D-04, -2.7D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601642 1 Lu fxyy
100 -3.601637 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500219 1 Lu fxyy
90 -1.500220 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694290D-01
MO Center= -1.8D-01, 2.0D-04, 4.8D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958685 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461988 1 Lu dyy 58 -4.461986 1 Lu dzz
62 -4.112087 1 Lu dyy 64 -4.112088 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416223 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, -4.2D-03, -1.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -7.9D-07, 1.9D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.333310 1 Lu fyyz 73 0.906223 1 Lu fyzz
82 0.613859 1 Lu fyyz 74 -0.444593 1 Lu fzzz
92 0.437257 1 Lu fyyz 83 0.417227 1 Lu fyzz
71 -0.302174 1 Lu fyyy 93 0.297195 1 Lu fyzz
84 -0.204676 1 Lu fzzz 102 0.168635 1 Lu fyyz
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -8.0D-07, -1.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.333317 1 Lu fyzz 72 -0.906219 1 Lu fyyz
83 0.613862 1 Lu fyzz 71 -0.444586 1 Lu fyyy
93 0.437259 1 Lu fyzz 82 -0.417225 1 Lu fyyz
74 0.302179 1 Lu fzzz 92 -0.297193 1 Lu fyyz
81 -0.204673 1 Lu fyyy 103 0.168636 1 Lu fyzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, 2.5D-06, 2.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, 2.5D-06, 4.3D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317168 1 Lu fxyy 70 -1.317217 1 Lu fxzz
78 0.605772 1 Lu fxyy 80 -0.605794 1 Lu fxzz
88 0.431640 1 Lu fxyy 90 -0.431656 1 Lu fxzz
98 0.164877 1 Lu fxyy 100 -0.164883 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -2.2D-05, 1.6D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661094 1 Lu fxxz 77 0.762237 1 Lu fxxz
87 0.541006 1 Lu fxxz 72 -0.415948 1 Lu fyyz
74 -0.415237 1 Lu fzzz 97 0.210581 1 Lu fxxz
82 -0.192601 1 Lu fyyz 84 -0.192272 1 Lu fzzz
92 -0.138895 1 Lu fyyz 94 -0.138663 1 Lu fzzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -2.4D-05, -1.6D-08, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661042 1 Lu fxxy 76 0.762214 1 Lu fxxy
86 0.540989 1 Lu fxxy 71 -0.415216 1 Lu fyyy
73 -0.415958 1 Lu fyzz 96 0.210574 1 Lu fxxy
81 -0.192262 1 Lu fyyy 83 -0.192605 1 Lu fyzz
91 -0.138656 1 Lu fyyy 93 -0.138898 1 Lu fyzz
Vector 22 Occ=1.000000D+00 E=-9.454829D-01
MO Center= -8.5D-02, -8.0D-05, -3.5D-10, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011803 1 Lu fxyy 70 1.011837 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464292 1 Lu fxyy
80 0.464307 1 Lu fxzz 88 0.333050 1 Lu fxyy
90 0.333061 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121019 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, -4.8D-03, 6.4D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129483 1 Lu fxyy 70 -0.129488 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -5.0D-03, -4.8D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433335 2 F py 131 0.397110 2 F py
123 0.298193 2 F py 54 0.182813 1 Lu dxy
66 -0.140447 1 Lu fxxy 48 0.091673 1 Lu dxy
36 -0.079985 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066661 1 Lu fxxy 27 0.062603 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -5.0D-03, 4.7D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433336 2 F pz 132 0.397112 2 F pz
124 0.298194 2 F pz 55 0.182815 1 Lu dxz
67 -0.140450 1 Lu fxxz 49 0.091674 1 Lu dxz
37 -0.079986 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066660 1 Lu fxxz 28 0.062597 1 Lu pz
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, 5.2D-04, 3.4D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394788 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432354 1 Lu dyy
52 0.432356 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, 1.0D-04, -7.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588993 1 Lu dyy 58 -0.588996 1 Lu dzz
50 0.284212 1 Lu dyy 52 -0.284210 1 Lu dzz
62 0.248284 1 Lu dyy 64 -0.248289 1 Lu dzz
38 -0.189161 1 Lu dyy 40 0.189162 1 Lu dzz
108 -0.085278 1 Lu gxxyy 110 0.085276 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, 1.0D-04, -7.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, -2.7D-03, -5.3D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545818 1 Lu fxyy
100 -0.545816 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, 1.5D-03, -3.8D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.213025 1 Lu pz 55 -0.946783 1 Lu dxz
102 -0.572669 1 Lu fyyz 104 -0.572685 1 Lu fzzz
97 -0.549419 1 Lu fxxz 49 -0.450026 1 Lu dxz
31 0.340061 1 Lu pz 61 -0.322032 1 Lu dxz
37 0.302713 1 Lu dxz 87 -0.166775 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, 7.0D-03, 3.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.212954 1 Lu py 54 -0.946742 1 Lu dxy
101 -0.572655 1 Lu fyyy 103 -0.572639 1 Lu fyzz
96 -0.549391 1 Lu fxxy 48 -0.450007 1 Lu dxy
30 0.340051 1 Lu py 60 -0.322034 1 Lu dxy
36 0.302700 1 Lu dxy 86 -0.166773 1 Lu fxxy
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, -1.7D-03, 1.3D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779213 1 Lu dxz 31 0.705803 1 Lu pz
28 0.677690 1 Lu pz 55 0.518005 1 Lu dxz
97 -0.466984 1 Lu fxxz 102 -0.349648 1 Lu fyyz
104 -0.349556 1 Lu fzzz 49 0.317284 1 Lu dxz
37 -0.243352 1 Lu dxz 136 -0.240120 2 F pz
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, -1.9D-03, -1.1D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779196 1 Lu dxy 30 0.705798 1 Lu py
27 0.677712 1 Lu py 54 0.517993 1 Lu dxy
96 -0.466991 1 Lu fxxy 101 -0.349566 1 Lu fyyy
103 -0.349656 1 Lu fyzz 48 0.317278 1 Lu dxy
36 -0.243347 1 Lu dxy 135 -0.240115 2 F py
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, -5.1D-03, -5.0D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528753 1 Lu dyy
64 -0.528757 1 Lu dzz 56 -0.440632 1 Lu dyy
58 -0.440639 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046126D-03
MO Center= -2.3D+00, 7.1D-03, -1.2D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373619 1 Lu dyy
64 -1.373613 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678074 1 Lu dyy 58 -0.678077 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, -1.2D-03, 1.1D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400882 1 Lu pz 31 1.290176 1 Lu pz
61 -0.472906 1 Lu dxz 55 0.398104 1 Lu dxz
25 -0.351237 1 Lu pz 28 -0.248013 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176637 1 Lu dxz
136 -0.163840 2 F pz 87 0.145455 1 Lu fxxz
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, -1.9D-03, -8.0D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400875 1 Lu py 30 1.290169 1 Lu py
60 -0.472901 1 Lu dxy 54 0.398097 1 Lu dxy
24 -0.351239 1 Lu py 27 -0.248023 1 Lu py
21 -0.194233 1 Lu py 48 0.176634 1 Lu dxy
135 -0.163847 2 F py 86 0.145458 1 Lu fxxy
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, -3.1D-03, -3.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666155 1 Lu dyy 64 0.666142 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, 1.2D-03, -3.1D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850516 1 Lu pz 61 -1.793798 1 Lu dxz
31 -0.988993 1 Lu pz 55 0.819121 1 Lu dxz
102 -0.807424 1 Lu fyyz 104 -0.807350 1 Lu fzzz
97 -0.779919 1 Lu fxxz 34 0.714344 1 Lu pz
49 0.379244 1 Lu dxz 87 -0.367464 1 Lu fxxz
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, 1.4D-03, 2.9D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850506 1 Lu py 60 -1.793768 1 Lu dxy
30 -0.988987 1 Lu py 54 0.819108 1 Lu dxy
101 -0.807345 1 Lu fyyy 103 -0.807420 1 Lu fyzz
96 -0.779915 1 Lu fxxy 33 0.714342 1 Lu py
48 0.379238 1 Lu dxy 86 -0.367462 1 Lu fxxy
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, -8.9D-06, 1.8D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, -1.2D-05, 1.7D-08, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913569 1 Lu dyy 64 -0.913838 1 Lu dzz
56 -0.429188 1 Lu dyy 58 0.429192 1 Lu dzz
50 -0.218339 1 Lu dyy 52 0.218337 1 Lu dzz
38 0.169147 1 Lu dyy 40 -0.169174 1 Lu dzz
44 -0.075140 1 Lu dyy 46 0.075136 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, -9.1D-04, -1.5D-09, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709670 1 Lu dyy 64 -0.709427 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, -2.0D-03, 3.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414713 1 Lu dyy
64 -1.414698 1 Lu dzz 133 1.403402 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834050 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, -4.6D-03, 7.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227562 2 F pz 61 2.028847 1 Lu dxz
31 0.860124 1 Lu pz 132 0.551761 2 F pz
28 -0.359919 1 Lu pz 34 0.329509 1 Lu pz
102 0.156647 1 Lu fyyz 104 0.156629 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, -5.0D-03, -7.6D-08, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227553 2 F py 60 2.028830 1 Lu dxy
30 0.860111 1 Lu py 131 0.551759 2 F py
27 -0.359892 1 Lu py 33 0.329513 1 Lu py
101 0.156617 1 Lu fyyy 103 0.156636 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, -1.9D-03, 8.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629031 1 Lu dyy 64 -2.629018 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095562 1 Lu dyy
58 -1.095567 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, -3.2D-03, 1.2D-09, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428117 1 Lu dyy
64 1.428148 1 Lu dzz 56 1.021663 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, 3.6D-04, 7.8D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524506 1 Lu pz 97 -3.339413 1 Lu fxxz
31 -3.268436 1 Lu pz 102 -3.274070 1 Lu fyyz
104 -3.273778 1 Lu fzzz 92 -1.257939 1 Lu fyyz
94 -1.258007 1 Lu fzzz 87 -1.238376 1 Lu fxxz
34 0.943818 1 Lu pz 77 -0.439679 1 Lu fxxz
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, 1.8D-04, -7.4D-08, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524454 1 Lu py 96 -3.339388 1 Lu fxxy
30 -3.268418 1 Lu py 101 -3.273756 1 Lu fyyy
103 -3.274047 1 Lu fyzz 91 -1.257997 1 Lu fyyy
93 -1.257929 1 Lu fyzz 86 -1.238366 1 Lu fxxy
33 0.943811 1 Lu py 76 -0.439676 1 Lu fxxy
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, 5.0D-04, 7.3D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704483 1 Lu fxyy
100 -3.704478 1 Lu fxzz 133 3.233310 2 F s
88 -1.508547 1 Lu fxyy 90 -1.508548 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, 3.5D-04, 4.8D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468551 1 Lu dyy 58 -4.468547 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210328 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 0.000047 -0.000002 -0.000000
2 F 3.308449 -0.010000 -0.000000 -0.000047 0.000002 0.000000
atom: 2 xyz: 3(+) wall time: 646.3 date: Sun Oct 17 15:37:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546686184
One electron energy = -2595.628206020354
Coulomb energy = 1225.887654020921
Exchange-Corr. energy = -76.270077257339
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001711169
Total iterative time = 12.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, 3.9D-12, 4.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 6.2D-09, -9.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.162575 1 Lu fyyz 73 -1.117317 1 Lu fyzz
82 0.534418 1 Lu fyyz 83 -0.513613 1 Lu fyzz
74 -0.387670 1 Lu fzzz 92 0.383550 1 Lu fyyz
71 0.372586 1 Lu fyyy 93 -0.368619 1 Lu fyzz
84 -0.178170 1 Lu fzzz 81 0.171237 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -6.3D-09, -9.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.162569 1 Lu fyzz 72 1.117323 1 Lu fyyz
83 0.534415 1 Lu fyzz 82 0.513616 1 Lu fyyz
71 -0.387676 1 Lu fyyy 93 0.383548 1 Lu fyzz
74 -0.372580 1 Lu fzzz 92 0.368621 1 Lu fyyz
81 -0.178173 1 Lu fyyy 84 -0.171235 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, 3.0D-11, -3.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, -8.6D-11, -3.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317300 1 Lu fxyy 70 -1.317237 1 Lu fxzz
78 0.605824 1 Lu fxyy 80 -0.605796 1 Lu fxzz
88 0.432567 1 Lu fxyy 90 -0.432547 1 Lu fxzz
98 0.162785 1 Lu fxyy 100 -0.162778 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, 7.3D-10, 2.2D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661006 1 Lu fxxy 76 0.762410 1 Lu fxxy
86 0.545425 1 Lu fxxy 71 -0.415390 1 Lu fyyy
73 -0.416200 1 Lu fyzz 96 0.211055 1 Lu fxxy
81 -0.192468 1 Lu fyyy 83 -0.192842 1 Lu fyzz
91 -0.135647 1 Lu fyyy 93 -0.135914 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, 2.9D-09, 2.2D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.660959 1 Lu fxxz 77 0.762389 1 Lu fxxz
87 0.545409 1 Lu fxxz 72 -0.416208 1 Lu fyyz
74 -0.415372 1 Lu fzzz 97 0.211050 1 Lu fxxz
82 -0.192845 1 Lu fyyz 84 -0.192460 1 Lu fzzz
92 -0.135916 1 Lu fyyz 94 -0.135641 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, -4.2D-09, 8.4D-05, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011210 1 Lu fxyy 70 1.011203 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460984 1 Lu fxyy
80 0.460981 1 Lu fxzz 88 0.326244 1 Lu fxyy
90 0.326242 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, 2.1D-09, 4.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130467 1 Lu fxyy 70 -0.130462 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -9.5D-09, 5.0D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434135 2 F py 131 0.400219 2 F py
123 0.299353 2 F py 54 0.175859 1 Lu dxy
66 -0.140086 1 Lu fxxy 48 0.085426 1 Lu dxy
36 -0.078603 1 Lu dxy 24 -0.063350 1 Lu py
76 -0.063384 1 Lu fxxy 27 0.060406 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 8.6D-09, 5.0D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434133 2 F pz 132 0.400218 2 F pz
124 0.299352 2 F pz 55 0.175856 1 Lu dxz
67 -0.140082 1 Lu fxxz 49 0.085425 1 Lu dxz
37 -0.078602 1 Lu dxz 25 -0.063350 1 Lu pz
77 -0.063382 1 Lu fxxz 28 0.060406 1 Lu pz
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, 1.5D-08, -8.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157827 1 Lu dyy 58 0.157826 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, 9.7D-09, -1.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477369 1 Lu dyy 58 -0.477366 1 Lu dzz
62 0.298235 1 Lu dyy 64 -0.298233 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257008 1 Lu dzz
38 -0.199179 1 Lu dyy 40 0.199178 1 Lu dzz
44 0.070893 1 Lu dyy 46 -0.070892 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, 1.4D-08, -1.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596540 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 1.1D-06, -1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684701 1 Lu dxy 60 0.539522 1 Lu dxy
27 -0.418840 1 Lu py 30 -0.398803 1 Lu py
48 0.355737 1 Lu dxy 36 -0.276668 1 Lu dxy
33 -0.225852 1 Lu py 101 0.189482 1 Lu fyyy
103 0.189493 1 Lu fyzz 24 0.185381 1 Lu py
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -1.2D-06, -2.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684693 1 Lu dxz 61 0.539516 1 Lu dxz
28 -0.418839 1 Lu pz 31 -0.398803 1 Lu pz
49 0.355733 1 Lu dxz 37 -0.276665 1 Lu dxz
34 -0.225851 1 Lu pz 102 0.189492 1 Lu fyyz
104 0.189481 1 Lu fzzz 25 0.185381 1 Lu pz
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, -1.0D-08, -2.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229556 1 Lu dyy
58 0.229553 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210235 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, 2.3D-07, 1.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704674 1 Lu dxy 60 0.486451 1 Lu dxy
27 0.454773 1 Lu py 33 0.444378 1 Lu py
30 0.378736 1 Lu py 48 0.380189 1 Lu dxy
36 -0.296695 1 Lu dxy 96 -0.276817 1 Lu fxxy
135 -0.187286 2 F py 101 -0.181364 1 Lu fyyy
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, -2.1D-07, 1.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704666 1 Lu dxz 61 0.486446 1 Lu dxz
28 0.454771 1 Lu pz 34 0.444377 1 Lu pz
31 0.378734 1 Lu pz 49 0.380185 1 Lu dxz
37 -0.296691 1 Lu dxz 97 -0.276815 1 Lu fxxz
136 -0.187286 2 F pz 102 -0.181397 1 Lu fyyz
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, 6.7D-09, 2.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616448 1 Lu dyy 58 -0.616447 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187987 1 Lu dyy 52 -0.187986 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, 4.7D-10, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402051 1 Lu fxyy
100 -0.402053 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 5.6D-06, 3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.884963 1 Lu pz 34 -1.560759 1 Lu pz
28 -1.457373 1 Lu pz 102 0.672864 1 Lu fyyz
104 0.672871 1 Lu fzzz 97 0.644344 1 Lu fxxz
25 -0.637031 1 Lu pz 87 0.391619 1 Lu fxxz
92 0.382973 1 Lu fyyz 94 0.382971 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -5.6D-06, 1.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.884970 1 Lu py 33 -1.560765 1 Lu py
27 -1.457378 1 Lu py 101 0.672874 1 Lu fyyy
103 0.672866 1 Lu fyzz 96 0.644346 1 Lu fxxy
24 -0.637034 1 Lu py 86 0.391621 1 Lu fxxy
91 0.382973 1 Lu fyyy 93 0.382974 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, -1.3D-09, -6.9D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841257 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530529 1 Lu fxyy 100 0.530526 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, 1.0D-08, 3.6D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034069 1 Lu gyyyz 118 0.034070 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, 6.2D-09, 3.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933677 1 Lu dyy 64 -0.933685 1 Lu dzz
56 -0.507625 1 Lu dyy 58 0.507634 1 Lu dzz
50 -0.236490 1 Lu dyy 52 0.236494 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162940 1 Lu dzz
44 -0.060031 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, 1.8D-08, -6.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068551 1 Lu dxy 54 -0.998211 1 Lu dxy
48 -0.427757 1 Lu dxy 36 0.294960 1 Lu dxy
30 0.192542 1 Lu py 135 -0.129885 2 F py
42 -0.106840 1 Lu dxy 131 -0.086548 2 F py
24 -0.068656 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, -3.9D-08, -6.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068523 1 Lu dxz 55 -0.998198 1 Lu dxz
49 -0.427751 1 Lu dxz 37 0.294956 1 Lu dxz
31 0.192541 1 Lu pz 136 -0.129885 2 F pz
43 -0.106838 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068656 1 Lu pz 112 0.053123 1 Lu gxyyz
Vector 43 Occ=0.000000D+00 E= 6.755362D-02
MO Center= 5.2D-01, -8.6D-09, 1.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668300 1 Lu dyy
64 -1.668290 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, 1.2D-08, -2.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179226 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802555 1 Lu dyy
64 -2.802564 1 Lu dzz 56 -1.582309 1 Lu dyy
58 -1.582305 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781307 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, 4.3D-09, 6.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929792 1 Lu dyy 64 -0.929783 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 7.7D-08, 5.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237356 2 F py 60 -1.937666 1 Lu dxy
30 -0.861131 1 Lu py 131 -0.557882 2 F py
33 -0.272605 1 Lu py 54 0.118932 1 Lu dxy
123 -0.112725 2 F py 127 -0.100390 2 F py
48 0.076006 1 Lu dxy 96 0.068785 1 Lu fxxy
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -7.5D-08, 5.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237347 2 F pz 61 -1.937642 1 Lu dxz
31 -0.861127 1 Lu pz 132 -0.557879 2 F pz
34 -0.272603 1 Lu pz 55 0.118931 1 Lu dxz
124 -0.112724 2 F pz 128 -0.100390 2 F pz
49 0.076005 1 Lu dxz 97 0.068783 1 Lu fxxz
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, -2.3D-09, 3.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684495 1 Lu dyy
64 0.684467 1 Lu dzz 56 0.520293 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, 9.8D-08, 1.9D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437945 1 Lu py 101 -3.260421 1 Lu fyyy
103 -3.260420 1 Lu fyzz 96 -3.213357 1 Lu fxxy
30 -3.172122 1 Lu py 86 -1.374387 1 Lu fxxy
91 -1.364301 1 Lu fyyy 93 -1.364305 1 Lu fyzz
33 0.867354 1 Lu py 76 -0.508397 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, -9.5D-08, 7.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437915 1 Lu pz 102 -3.260409 1 Lu fyyz
104 -3.260409 1 Lu fzzz 97 -3.213347 1 Lu fxxz
31 -3.172110 1 Lu pz 87 -1.374382 1 Lu fxxz
92 -1.364300 1 Lu fyyz 94 -1.364296 1 Lu fzzz
34 0.867351 1 Lu pz 77 -0.508395 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, -6.6D-09, 7.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601637 1 Lu fxyy
100 -3.601642 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500220 1 Lu fxyy
90 -1.500219 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694290D-01
MO Center= -1.8D-01, 5.3D-09, -2.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958685 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461986 1 Lu dyy 58 -4.461988 1 Lu dzz
62 -4.112088 1 Lu dyy 64 -4.112087 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416223 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, 6.4D-11, 4.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 2.0D-09, 7.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.173575 1 Lu fyyz 73 -1.105298 1 Lu fyzz
82 0.540316 1 Lu fyyz 83 -0.508881 1 Lu fyzz
74 -0.391321 1 Lu fzzz 92 0.384872 1 Lu fyyz
71 0.368562 1 Lu fyyy 93 -0.362481 1 Lu fyzz
84 -0.180151 1 Lu fzzz 81 0.169674 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -1.9D-09, 7.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.173569 1 Lu fyzz 72 1.105304 1 Lu fyyz
83 0.540313 1 Lu fyzz 82 0.508884 1 Lu fyyz
71 -0.391327 1 Lu fyyy 93 0.384870 1 Lu fyzz
74 -0.368556 1 Lu fzzz 92 0.362483 1 Lu fyyz
81 -0.180154 1 Lu fyyy 84 -0.169671 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, 1.7D-10, -2.5D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, -3.8D-12, -2.5D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317217 1 Lu fxyy 70 -1.317168 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605772 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431640 1 Lu fxzz
98 0.164883 1 Lu fxyy 100 -0.164877 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 1.5D-08, 2.2D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661114 1 Lu fxxy 76 0.762247 1 Lu fxxy
86 0.541012 1 Lu fxxy 71 -0.415242 1 Lu fyyy
73 -0.415953 1 Lu fyzz 96 0.210583 1 Lu fxxy
81 -0.192274 1 Lu fyyy 83 -0.192603 1 Lu fyzz
91 -0.138665 1 Lu fyyy 93 -0.138896 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -1.4D-08, 2.4D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661062 1 Lu fxxz 77 0.762223 1 Lu fxxz
87 0.540996 1 Lu fxxz 72 -0.415964 1 Lu fyyz
74 -0.415221 1 Lu fzzz 97 0.210577 1 Lu fxxz
82 -0.192608 1 Lu fyyz 84 -0.192264 1 Lu fzzz
92 -0.138900 1 Lu fyyz 94 -0.138658 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.454830D-01
MO Center= -8.5D-02, -1.4D-09, 8.0D-05, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011837 1 Lu fxyy 70 1.011803 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464307 1 Lu fxyy
80 0.464292 1 Lu fxzz 88 0.333061 1 Lu fxyy
90 0.333050 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121023 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, 2.0D-09, 4.8D-03, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129488 1 Lu fxyy 70 -0.129483 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -7.6D-09, 5.0D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433336 2 F pz 132 0.397110 2 F pz
124 0.298193 2 F pz 55 0.182813 1 Lu dxz
67 -0.140447 1 Lu fxxz 49 0.091673 1 Lu dxz
37 -0.079985 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066661 1 Lu fxxz 28 0.062603 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 6.7D-09, 5.0D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433337 2 F py 131 0.397112 2 F py
123 0.298194 2 F py 54 0.182815 1 Lu dxy
66 -0.140450 1 Lu fxxy 48 0.091675 1 Lu dxy
36 -0.079986 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066660 1 Lu fxxy 27 0.062597 1 Lu py
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, -1.2D-08, -5.2D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394788 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432356 1 Lu dyy
52 0.432354 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, -2.2D-08, -1.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588996 1 Lu dyy 58 -0.588993 1 Lu dzz
50 0.284210 1 Lu dyy 52 -0.284212 1 Lu dzz
62 0.248289 1 Lu dyy 64 -0.248284 1 Lu dzz
38 -0.189162 1 Lu dyy 40 0.189161 1 Lu dzz
108 -0.085276 1 Lu gxxyy 110 0.085278 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, -2.2D-08, -1.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, -1.2D-07, 2.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545816 1 Lu fxyy
100 -0.545818 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, -3.2D-06, -1.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.213025 1 Lu py 54 -0.946783 1 Lu dxy
101 -0.572685 1 Lu fyyy 103 -0.572669 1 Lu fyzz
96 -0.549419 1 Lu fxxy 48 -0.450026 1 Lu dxy
30 0.340061 1 Lu py 60 -0.322032 1 Lu dxy
36 0.302713 1 Lu dxy 86 -0.166775 1 Lu fxxy
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, 3.3D-06, -7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.212954 1 Lu pz 55 -0.946742 1 Lu dxz
102 -0.572639 1 Lu fyyz 104 -0.572655 1 Lu fzzz
97 -0.549391 1 Lu fxxz 49 -0.450007 1 Lu dxz
31 0.340051 1 Lu pz 61 -0.322034 1 Lu dxz
37 0.302700 1 Lu dxz 87 -0.166773 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, 7.7D-08, 1.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779213 1 Lu dxy 30 0.705803 1 Lu py
27 0.677690 1 Lu py 54 0.518005 1 Lu dxy
96 -0.466984 1 Lu fxxy 101 -0.349556 1 Lu fyyy
103 -0.349648 1 Lu fyzz 48 0.317284 1 Lu dxy
36 -0.243352 1 Lu dxy 135 -0.240120 2 F py
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, -3.4D-08, 1.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779196 1 Lu dxz 31 0.705798 1 Lu pz
28 0.677712 1 Lu pz 55 0.517993 1 Lu dxz
97 -0.466991 1 Lu fxxz 102 -0.349656 1 Lu fyyz
104 -0.349566 1 Lu fzzz 49 0.317278 1 Lu dxz
37 -0.243347 1 Lu dxz 136 -0.240115 2 F pz
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, -1.2D-08, 5.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528757 1 Lu dyy
64 -0.528753 1 Lu dzz 56 -0.440639 1 Lu dyy
58 -0.440632 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046127D-03
MO Center= -2.3D+00, -5.2D-08, -7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373613 1 Lu dyy
64 -1.373619 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678077 1 Lu dyy 58 -0.678074 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, 2.3D-07, 1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400882 1 Lu py 30 1.290176 1 Lu py
60 -0.472906 1 Lu dxy 54 0.398104 1 Lu dxy
24 -0.351237 1 Lu py 27 -0.248013 1 Lu py
21 -0.194233 1 Lu py 48 0.176637 1 Lu dxy
135 -0.163840 2 F py 86 0.145455 1 Lu fxxy
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, -1.7D-07, 1.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400875 1 Lu pz 31 1.290169 1 Lu pz
61 -0.472901 1 Lu dxz 55 0.398097 1 Lu dxz
25 -0.351239 1 Lu pz 28 -0.248023 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176634 1 Lu dxz
136 -0.163847 2 F pz 87 0.145458 1 Lu fxxz
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, -3.1D-08, 3.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666142 1 Lu dyy 64 0.666155 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, -2.9D-07, -1.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850516 1 Lu py 60 -1.793798 1 Lu dxy
30 -0.988993 1 Lu py 54 0.819121 1 Lu dxy
101 -0.807350 1 Lu fyyy 103 -0.807424 1 Lu fyzz
96 -0.779919 1 Lu fxxy 33 0.714344 1 Lu py
48 0.379244 1 Lu dxy 86 -0.367464 1 Lu fxxy
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, 2.6D-07, -1.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850507 1 Lu pz 61 -1.793769 1 Lu dxz
31 -0.988987 1 Lu pz 55 0.819108 1 Lu dxz
102 -0.807420 1 Lu fyyz 104 -0.807345 1 Lu fzzz
97 -0.779915 1 Lu fxxz 34 0.714342 1 Lu pz
49 0.379238 1 Lu dxz 87 -0.367462 1 Lu fxxz
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, 2.7D-08, 9.0D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, 2.6D-08, 1.2D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913838 1 Lu dyy 64 -0.913569 1 Lu dzz
56 -0.429192 1 Lu dyy 58 0.429188 1 Lu dzz
50 -0.218337 1 Lu dyy 52 0.218339 1 Lu dzz
38 0.169174 1 Lu dyy 40 -0.169147 1 Lu dzz
44 -0.075136 1 Lu dyy 46 0.075140 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, -8.4D-09, 9.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709427 1 Lu dyy 64 -0.709670 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, 5.2D-09, 2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414698 1 Lu dyy
64 -1.414714 1 Lu dzz 133 1.403403 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834055 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, 7.3D-08, 4.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227562 2 F py 60 2.028847 1 Lu dxy
30 0.860124 1 Lu py 131 0.551762 2 F py
27 -0.359919 1 Lu py 33 0.329509 1 Lu py
101 0.156629 1 Lu fyyy 103 0.156647 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, -6.9D-08, 5.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227553 2 F pz 61 2.028830 1 Lu dxz
31 0.860111 1 Lu pz 132 0.551759 2 F pz
28 -0.359892 1 Lu pz 34 0.329513 1 Lu pz
102 0.156636 1 Lu fyyz 104 0.156617 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, -6.2D-09, 1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629018 1 Lu dyy 64 -2.629031 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095567 1 Lu dyy
58 -1.095562 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, 3.6D-09, 3.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428148 1 Lu dyy
64 1.428117 1 Lu dzz 56 1.021668 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, 7.8D-08, -3.6D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524506 1 Lu py 96 -3.339413 1 Lu fxxy
30 -3.268436 1 Lu py 101 -3.273778 1 Lu fyyy
103 -3.274070 1 Lu fyzz 91 -1.258007 1 Lu fyyy
93 -1.257939 1 Lu fyzz 86 -1.238376 1 Lu fxxy
33 0.943818 1 Lu py 76 -0.439679 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, -6.2D-08, -1.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524455 1 Lu pz 97 -3.339388 1 Lu fxxz
31 -3.268418 1 Lu pz 102 -3.274047 1 Lu fyyz
104 -3.273756 1 Lu fzzz 92 -1.257929 1 Lu fyyz
94 -1.257997 1 Lu fzzz 87 -1.238366 1 Lu fxxz
34 0.943811 1 Lu pz 77 -0.439676 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, 1.1D-08, -5.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704478 1 Lu fxyy
100 -3.704483 1 Lu fxzz 133 3.233310 2 F s
88 -1.508548 1 Lu fxyy 90 -1.508547 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, 3.6D-09, -3.5D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468547 1 Lu dyy 58 -4.468551 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210328 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 0.000047 -0.000000 0.000002
2 F 3.308449 0.000000 0.010000 -0.000047 0.000000 -0.000002
atom: 2 xyz: 3(-) wall time: 667.4 date: Sun Oct 17 15:37:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -1336.188546690464
One electron energy = -2595.628206077655
Coulomb energy = 1225.887654080929
Exchange-Corr. energy = -76.270077264325
Nuclear repulsion energy = 109.822082570587
Numeric. integr. density = 51.000001718100
Total iterative time = 12.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.443527D+00
MO Center= 1.4D+00, -7.5D-11, -4.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533581 2 F s 129 0.427494 2 F s
23 -0.226784 1 Lu px 20 -0.204463 1 Lu px
121 -0.179431 2 F s 14 -0.169001 1 Lu px
120 -0.116959 2 F s 11 -0.082818 1 Lu px
88 -0.059535 1 Lu fxyy 90 -0.059535 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, 6.3D-09, 9.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.152437 1 Lu fyyz 73 1.127770 1 Lu fyzz
82 0.529758 1 Lu fyyz 83 0.518419 1 Lu fyzz
74 -0.384289 1 Lu fzzz 92 0.380206 1 Lu fyyz
71 -0.376072 1 Lu fyyy 93 0.372068 1 Lu fyzz
84 -0.176616 1 Lu fzzz 81 -0.172839 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.521732D-01
MO Center= -1.1D-01, -6.2D-09, 9.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.152432 1 Lu fyzz 72 1.127776 1 Lu fyyz
83 -0.529755 1 Lu fyzz 82 0.518421 1 Lu fyyz
71 0.384295 1 Lu fyyy 93 -0.380204 1 Lu fyzz
74 -0.376066 1 Lu fzzz 92 0.372069 1 Lu fyyz
81 0.176619 1 Lu fyyy 84 -0.172837 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.490325D-01
MO Center= -1.1D-01, 1.0D-10, 3.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634534 1 Lu fxyz 79 1.211612 1 Lu fxyz
89 0.865119 1 Lu fxyz 99 0.325584 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.490275D-01
MO Center= -1.1D-01, -4.5D-11, 3.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317300 1 Lu fxyy 70 -1.317237 1 Lu fxzz
78 0.605824 1 Lu fxyy 80 -0.605796 1 Lu fxzz
88 0.432567 1 Lu fxyy 90 -0.432547 1 Lu fxzz
98 0.162785 1 Lu fxyy 100 -0.162778 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.481748D-01
MO Center= -1.1D-01, -2.4D-09, -2.2D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.660989 1 Lu fxxy 76 0.762402 1 Lu fxxy
86 0.545419 1 Lu fxxy 71 -0.415386 1 Lu fyyy
73 -0.416196 1 Lu fyzz 96 0.211053 1 Lu fxxy
81 -0.192466 1 Lu fyyy 83 -0.192840 1 Lu fyzz
91 -0.135646 1 Lu fyyy 93 -0.135912 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.481747D-01
MO Center= -1.1D-01, 3.6D-09, -2.2D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.660943 1 Lu fxxz 77 0.762381 1 Lu fxxz
87 0.545404 1 Lu fxxz 72 -0.416204 1 Lu fyyz
74 -0.415368 1 Lu fzzz 97 0.211047 1 Lu fxxz
82 -0.192843 1 Lu fyyz 84 -0.192458 1 Lu fzzz
92 -0.135915 1 Lu fyyz 94 -0.135640 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.479915D-01
MO Center= -8.5D-02, -1.2D-09, -8.4D-05, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011210 1 Lu fxyy 70 1.011202 1 Lu fxzz
65 -0.675212 1 Lu fxxx 78 0.460984 1 Lu fxyy
80 0.460981 1 Lu fxzz 88 0.326244 1 Lu fxyy
90 0.326242 1 Lu fxzz 75 -0.314364 1 Lu fxxx
85 -0.227578 1 Lu fxxx 98 0.116085 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.173096D-01
MO Center= 1.6D+00, 7.2D-10, -4.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.433790 2 F px 130 0.358302 2 F px
122 0.296353 2 F px 53 -0.144878 1 Lu dxx
68 -0.130467 1 Lu fxyy 70 -0.130462 1 Lu fxzz
23 0.090156 1 Lu px 5 -0.086895 1 Lu s
65 0.086332 1 Lu fxxx 9 -0.084270 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, -3.8D-08, -5.0D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.434130 2 F py 131 0.400216 2 F py
123 0.299350 2 F py 54 0.175857 1 Lu dxy
66 -0.140084 1 Lu fxxy 48 0.085425 1 Lu dxy
36 -0.078602 1 Lu dxy 24 -0.063349 1 Lu py
76 -0.063383 1 Lu fxxy 27 0.060405 1 Lu py
Vector 25 Occ=1.000000D+00 E=-7.036005D-01
MO Center= 1.6D+00, 3.7D-08, -5.0D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.434129 2 F pz 132 0.400214 2 F pz
124 0.299349 2 F pz 55 0.175855 1 Lu dxz
67 -0.140081 1 Lu fxxz 49 0.085424 1 Lu dxz
37 -0.078601 1 Lu dxz 25 -0.063349 1 Lu pz
77 -0.063381 1 Lu fxxz 28 0.060405 1 Lu pz
Vector 26 Occ=1.000000D+00 E=-4.549545D-01
MO Center= -4.3D-01, 1.4D-08, 8.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.884210 1 Lu s 8 -0.563787 1 Lu s
7 -0.394254 1 Lu s 5 0.233307 1 Lu s
6 0.196149 1 Lu s 29 -0.178050 1 Lu px
56 0.157827 1 Lu dyy 58 0.157826 1 Lu dzz
4 -0.150034 1 Lu s 10 0.136085 1 Lu s
Vector 27 Occ=0.000000D+00 E=-2.389947D-01
MO Center= -1.2D-01, 9.8D-09, 1.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.477369 1 Lu dyy 58 -0.477366 1 Lu dzz
62 0.298235 1 Lu dyy 64 -0.298233 1 Lu dzz
50 0.257010 1 Lu dyy 52 -0.257008 1 Lu dzz
38 -0.199179 1 Lu dyy 40 0.199178 1 Lu dzz
44 0.070893 1 Lu dyy 46 -0.070892 1 Lu dzz
Vector 28 Occ=0.000000D+00 E=-2.389903D-01
MO Center= -1.2D-01, 1.3D-08, 1.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.954580 1 Lu dyz 63 0.596541 1 Lu dyz
51 0.513980 1 Lu dyz 39 -0.398369 1 Lu dyz
45 0.141814 1 Lu dyz
Vector 29 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, -2.2D-06, 1.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.684694 1 Lu dxy 60 0.539516 1 Lu dxy
27 -0.418836 1 Lu py 30 -0.398799 1 Lu py
48 0.355733 1 Lu dxy 36 -0.276665 1 Lu dxy
33 -0.225849 1 Lu py 101 0.189480 1 Lu fyyy
103 0.189491 1 Lu fyzz 24 0.185379 1 Lu py
Vector 30 Occ=0.000000D+00 E=-2.294674D-01
MO Center= -7.6D-01, 2.2D-06, 2.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.684686 1 Lu dxz 61 0.539511 1 Lu dxz
28 -0.418835 1 Lu pz 31 -0.398799 1 Lu pz
49 0.355730 1 Lu dxz 37 -0.276662 1 Lu dxz
34 -0.225849 1 Lu pz 102 0.189490 1 Lu fyyz
104 0.189479 1 Lu fzzz 25 0.185379 1 Lu pz
Vector 31 Occ=0.000000D+00 E=-2.176690D-01
MO Center= -1.0D+00, -6.9D-10, 2.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.440773 1 Lu px 53 -0.325934 1 Lu dxx
59 -0.312214 1 Lu dxx 29 0.303263 1 Lu px
32 0.238505 1 Lu px 56 0.229556 1 Lu dyy
58 0.229553 1 Lu dzz 10 -0.219649 1 Lu s
23 -0.211591 1 Lu px 62 0.210235 1 Lu dyy
Vector 32 Occ=0.000000D+00 E=-1.675830D-01
MO Center= 3.6D-01, 3.2D-07, -1.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.704672 1 Lu dxy 60 0.486450 1 Lu dxy
27 0.454771 1 Lu py 33 0.444377 1 Lu py
30 0.378734 1 Lu py 48 0.380188 1 Lu dxy
36 -0.296694 1 Lu dxy 96 -0.276816 1 Lu fxxy
135 -0.187286 2 F py 101 -0.181363 1 Lu fyyy
Vector 33 Occ=0.000000D+00 E=-1.675829D-01
MO Center= 3.6D-01, -3.1D-07, -1.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.704664 1 Lu dxz 61 0.486445 1 Lu dxz
28 0.454769 1 Lu pz 34 0.444375 1 Lu pz
31 0.378733 1 Lu pz 49 0.380184 1 Lu dxz
37 -0.296690 1 Lu dxz 97 -0.276814 1 Lu fxxz
136 -0.187285 2 F pz 102 -0.181397 1 Lu fyyz
Vector 34 Occ=0.000000D+00 E=-1.045463D-01
MO Center= 5.8D-02, 4.7D-10, -2.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207241 1 Lu s 62 -1.324772 1 Lu dyy
64 -1.324772 1 Lu dzz 59 -1.313218 1 Lu dxx
56 -0.616448 1 Lu dyy 58 -0.616447 1 Lu dzz
53 -0.504019 1 Lu dxx 29 0.227683 1 Lu px
50 -0.187987 1 Lu dyy 52 -0.187986 1 Lu dzz
Vector 35 Occ=0.000000D+00 E=-9.401587D-02
MO Center= -3.2D-01, -5.9D-10, 5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.383694 1 Lu px 26 0.932446 1 Lu px
59 0.779766 1 Lu dxx 10 -0.767103 1 Lu s
29 -0.669023 1 Lu px 53 0.521315 1 Lu dxx
95 -0.456959 1 Lu fxxx 98 -0.402051 1 Lu fxyy
100 -0.402053 1 Lu fxzz 133 -0.391620 2 F s
Vector 36 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, 2.2D-06, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.885349 1 Lu pz 34 -1.561078 1 Lu pz
28 -1.457671 1 Lu pz 102 0.673001 1 Lu fyyz
104 0.673009 1 Lu fzzz 97 0.644476 1 Lu fxxz
25 -0.637162 1 Lu pz 87 0.391700 1 Lu fxxz
92 0.383051 1 Lu fyyz 94 0.383050 1 Lu fzzz
Vector 37 Occ=0.000000D+00 E=-5.379399D-02
MO Center= -5.9D-02, -2.2D-06, -1.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.885356 1 Lu py 33 -1.561084 1 Lu py
27 -1.457677 1 Lu py 101 0.673012 1 Lu fyyy
103 0.673004 1 Lu fyzz 96 0.644478 1 Lu fxxy
24 -0.637164 1 Lu py 86 0.391701 1 Lu fxxy
91 0.383051 1 Lu fyyy 93 0.383053 1 Lu fyzz
Vector 38 Occ=0.000000D+00 E= 8.174551D-03
MO Center= -1.5D-01, 1.4D-09, 6.9D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.353242 1 Lu px 133 -4.276996 2 F s
9 3.841257 1 Lu s 59 2.149658 1 Lu dxx
134 1.560943 2 F px 26 -1.110056 1 Lu px
10 -1.011243 1 Lu s 32 -0.977050 1 Lu px
98 0.530529 1 Lu fxyy 100 0.530526 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 5.907017D-02
MO Center= -1.1D-01, 8.1D-09, -3.5D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.867365 1 Lu dyz 57 -1.015299 1 Lu dyz
51 -0.472946 1 Lu dyz 39 0.325875 1 Lu dyz
45 -0.120069 1 Lu dyz 109 0.043670 1 Lu gxxyz
116 0.034069 1 Lu gyyyz 118 0.034070 1 Lu gyzzz
Vector 40 Occ=0.000000D+00 E= 5.910772D-02
MO Center= -1.1D-01, 5.5D-09, -3.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.933677 1 Lu dyy 64 -0.933685 1 Lu dzz
56 -0.507625 1 Lu dyy 58 0.507634 1 Lu dzz
50 -0.236490 1 Lu dyy 52 0.236494 1 Lu dzz
38 0.162938 1 Lu dyy 40 -0.162940 1 Lu dzz
44 -0.060031 1 Lu dyy 46 0.060033 1 Lu dzz
Vector 41 Occ=0.000000D+00 E= 6.001641D-02
MO Center= -2.2D-01, 6.4D-09, 6.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.068554 1 Lu dxy 54 -0.998212 1 Lu dxy
48 -0.427757 1 Lu dxy 36 0.294961 1 Lu dxy
30 0.192543 1 Lu py 135 -0.129885 2 F py
42 -0.106840 1 Lu dxy 131 -0.086548 2 F py
24 -0.068657 1 Lu py 111 0.053166 1 Lu gxyyy
Vector 42 Occ=0.000000D+00 E= 6.001646D-02
MO Center= -2.2D-01, -2.3D-08, 6.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.068526 1 Lu dxz 55 -0.998199 1 Lu dxz
49 -0.427752 1 Lu dxz 37 0.294957 1 Lu dxz
31 0.192541 1 Lu pz 136 -0.129885 2 F pz
43 -0.106839 1 Lu dxz 132 -0.086548 2 F pz
25 -0.068656 1 Lu pz 112 0.053123 1 Lu gxyyz
Vector 43 Occ=0.000000D+00 E= 6.755363D-02
MO Center= 5.2D-01, -2.6D-09, -1.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.380877 1 Lu s 133 -2.091262 2 F s
10 1.855229 1 Lu s 62 -1.668300 1 Lu dyy
64 -1.668290 1 Lu dzz 53 -1.239083 1 Lu dxx
134 0.928297 2 F px 26 0.853557 1 Lu px
129 0.694047 2 F s 47 -0.574818 1 Lu dxx
Vector 44 Occ=0.000000D+00 E= 1.294456D-01
MO Center= -9.4D-01, 7.8D-09, 2.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.529582 1 Lu s 10 4.179225 1 Lu s
59 -3.815830 1 Lu dxx 62 -2.802555 1 Lu dyy
64 -2.802564 1 Lu dzz 56 -1.582309 1 Lu dyy
58 -1.582305 1 Lu dzz 133 1.419194 2 F s
53 -1.062993 1 Lu dxx 50 -0.781307 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.542680D-01
MO Center= 2.2D+00, 1.9D-09, -6.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.833837 1 Lu s 134 -1.796564 2 F px
62 -0.929792 1 Lu dyy 64 -0.929783 1 Lu dzz
133 -0.908523 2 F s 26 -0.883320 1 Lu px
32 0.692132 1 Lu px 130 0.526746 2 F px
95 0.389579 1 Lu fxxx 98 0.386955 1 Lu fxyy
Vector 46 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, -3.8D-09, -5.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.237372 2 F py 60 -1.937679 1 Lu dxy
30 -0.861137 1 Lu py 131 -0.557885 2 F py
33 -0.272607 1 Lu py 54 0.118933 1 Lu dxy
123 -0.112726 2 F py 127 -0.100391 2 F py
48 0.076006 1 Lu dxy 96 0.068785 1 Lu fxxy
Vector 47 Occ=0.000000D+00 E= 1.743692D-01
MO Center= 1.7D+00, 4.0D-09, -5.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.237362 2 F pz 61 -1.937656 1 Lu dxz
31 -0.861133 1 Lu pz 132 -0.557883 2 F pz
34 -0.272605 1 Lu pz 55 0.118932 1 Lu dxz
124 -0.112725 2 F pz 128 -0.100390 2 F pz
49 0.076005 1 Lu dxz 97 0.068783 1 Lu fxxz
Vector 48 Occ=0.000000D+00 E= 3.367067D-01
MO Center= 1.0D+00, -5.4D-10, -3.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.325844 2 F s 9 -9.731284 1 Lu s
29 -7.529430 1 Lu px 134 -4.666008 2 F px
129 -3.384751 2 F s 59 -2.823895 1 Lu dxx
10 0.691197 1 Lu s 62 0.684495 1 Lu dyy
64 0.684467 1 Lu dzz 56 0.520293 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.802516D-01
MO Center= -1.1D-01, 2.3D-07, -1.9D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.437885 1 Lu py 101 -3.260398 1 Lu fyyy
103 -3.260397 1 Lu fyzz 96 -3.213335 1 Lu fxxy
30 -3.172100 1 Lu py 86 -1.374378 1 Lu fxxy
91 -1.364291 1 Lu fyyy 93 -1.364296 1 Lu fyzz
33 0.867348 1 Lu py 76 -0.508393 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.802517D-01
MO Center= -1.1D-01, -2.3D-07, -7.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.437855 1 Lu pz 102 -3.260386 1 Lu fyyz
104 -3.260386 1 Lu fzzz 97 -3.213325 1 Lu fxxz
31 -3.172088 1 Lu pz 87 -1.374372 1 Lu fxxz
92 -1.364291 1 Lu fyyz 94 -1.364286 1 Lu fzzz
34 0.867345 1 Lu pz 77 -0.508391 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.342740D-01
MO Center= 1.6D-01, -2.7D-09, -7.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.639338 1 Lu px 95 -3.787237 1 Lu fxxx
29 -3.750186 1 Lu px 98 -3.601637 1 Lu fxyy
100 -3.601642 1 Lu fxzz 9 2.957064 1 Lu s
59 -1.705044 1 Lu dxx 88 -1.500220 1 Lu fxyy
90 -1.500219 1 Lu fxzz 133 1.485827 2 F s
Vector 52 Occ=0.000000D+00 E= 5.694290D-01
MO Center= -1.8D-01, 4.7D-09, 2.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.958685 1 Lu s 53 -4.661076 1 Lu dxx
56 -4.461986 1 Lu dyy 58 -4.461988 1 Lu dzz
62 -4.112088 1 Lu dyy 64 -4.112087 1 Lu dzz
59 -3.869752 1 Lu dxx 10 3.727439 1 Lu s
26 -1.428766 1 Lu px 47 -1.416223 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 15 Occ=1.000000D+00 E=-1.441566D+00
MO Center= 1.4D+00, -1.1D-11, -4.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.533640 2 F s 129 0.425882 2 F s
23 -0.226689 1 Lu px 20 -0.196981 1 Lu px
121 -0.179405 2 F s 14 -0.167735 1 Lu px
120 -0.116949 2 F s 11 -0.082141 1 Lu px
26 -0.057990 1 Lu px 88 -0.058224 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, 2.0D-09, -7.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.165457 1 Lu fyyz 73 1.113854 1 Lu fyzz
82 0.536579 1 Lu fyyz 83 0.512821 1 Lu fyzz
74 -0.388614 1 Lu fzzz 92 0.382210 1 Lu fyyz
71 -0.371415 1 Lu fyyy 93 0.365287 1 Lu fyzz
84 -0.178905 1 Lu fzzz 81 -0.170987 1 Lu fyyy
Vector 17 Occ=1.000000D+00 E=-9.513499D-01
MO Center= -1.1D-01, -1.9D-09, -7.9D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -1.165451 1 Lu fyzz 72 1.113860 1 Lu fyyz
83 -0.536576 1 Lu fyzz 82 0.512823 1 Lu fyyz
71 0.388620 1 Lu fyyy 93 -0.382208 1 Lu fyzz
74 -0.371409 1 Lu fzzz 92 0.365289 1 Lu fyyz
81 0.178908 1 Lu fyyy 84 -0.170985 1 Lu fzzz
Vector 18 Occ=1.000000D+00 E=-9.476824D-01
MO Center= -1.1D-01, 2.4D-10, 2.5D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634382 1 Lu fxyz 79 1.211548 1 Lu fxyz
89 0.863323 1 Lu fxyz 99 0.329761 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-9.476759D-01
MO Center= -1.1D-01, 3.7D-11, 2.5D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317217 1 Lu fxyy 70 -1.317168 1 Lu fxzz
78 0.605794 1 Lu fxyy 80 -0.605772 1 Lu fxzz
88 0.431656 1 Lu fxyy 90 -0.431640 1 Lu fxzz
98 0.164883 1 Lu fxyy 100 -0.164877 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, 1.6D-08, -2.2D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.661095 1 Lu fxxy 76 0.762238 1 Lu fxxy
86 0.541006 1 Lu fxxy 71 -0.415237 1 Lu fyyy
73 -0.415948 1 Lu fyzz 96 0.210581 1 Lu fxxy
81 -0.192272 1 Lu fyyy 83 -0.192601 1 Lu fyzz
91 -0.138663 1 Lu fyyy 93 -0.138895 1 Lu fyzz
Vector 21 Occ=1.000000D+00 E=-9.460288D-01
MO Center= -1.1D-01, -1.6D-08, -2.4D-05, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.661043 1 Lu fxxz 77 0.762214 1 Lu fxxz
87 0.540989 1 Lu fxxz 72 -0.415959 1 Lu fyyz
74 -0.415217 1 Lu fzzz 97 0.210575 1 Lu fxxz
82 -0.192606 1 Lu fyyz 84 -0.192262 1 Lu fzzz
92 -0.138898 1 Lu fyyz 94 -0.138656 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-9.454829D-01
MO Center= -8.5D-02, -3.5D-10, -8.0D-05, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.011837 1 Lu fxyy 70 1.011803 1 Lu fxzz
65 -0.675024 1 Lu fxxx 78 0.464307 1 Lu fxyy
80 0.464292 1 Lu fxzz 88 0.333061 1 Lu fxyy
90 0.333050 1 Lu fxzz 75 -0.310667 1 Lu fxxx
85 -0.220379 1 Lu fxxx 98 0.121023 1 Lu fxyy
Vector 23 Occ=1.000000D+00 E=-7.152112D-01
MO Center= 1.6D+00, 6.4D-10, -4.8D-03, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.432123 2 F px 130 0.357008 2 F px
122 0.295386 2 F px 53 -0.152643 1 Lu dxx
68 -0.129488 1 Lu fxyy 70 -0.129483 1 Lu fxzz
23 0.116398 1 Lu px 8 0.110717 1 Lu s
9 -0.096580 1 Lu s 5 -0.090715 1 Lu s
Vector 24 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, -4.8D-08, -5.0D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.433335 2 F pz 132 0.397110 2 F pz
124 0.298193 2 F pz 55 0.182813 1 Lu dxz
67 -0.140447 1 Lu fxxz 49 0.091673 1 Lu dxz
37 -0.079985 1 Lu dxz 77 -0.067227 1 Lu fxxz
87 -0.066661 1 Lu fxxz 28 0.062603 1 Lu pz
Vector 25 Occ=1.000000D+00 E=-7.021698D-01
MO Center= 1.6D+00, 4.7D-08, -5.0D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.433336 2 F py 131 0.397112 2 F py
123 0.298194 2 F py 54 0.182815 1 Lu dxy
66 -0.140450 1 Lu fxxy 48 0.091674 1 Lu dxy
36 -0.079986 1 Lu dxy 76 -0.067227 1 Lu fxxy
86 -0.066660 1 Lu fxxy 27 0.062597 1 Lu py
Vector 26 Occ=0.000000D+00 E=-3.563866D-01
MO Center= -2.8D-01, 3.2D-09, 5.2D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.727034 1 Lu s 8 -1.394788 1 Lu s
7 -0.926867 1 Lu s 133 -0.869658 2 F s
26 -0.712670 1 Lu px 6 0.626090 1 Lu s
29 0.550197 1 Lu px 50 0.432356 1 Lu dyy
52 0.432354 1 Lu dzz 98 0.323376 1 Lu fxyy
Vector 27 Occ=0.000000D+00 E=-2.629468D-01
MO Center= -1.2D-01, -7.7D-09, 1.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.588996 1 Lu dyy 58 -0.588993 1 Lu dzz
50 0.284210 1 Lu dyy 52 -0.284212 1 Lu dzz
62 0.248289 1 Lu dyy 64 -0.248284 1 Lu dzz
38 -0.189162 1 Lu dyy 40 0.189161 1 Lu dzz
108 -0.085276 1 Lu gxxyy 110 0.085278 1 Lu gxxzz
Vector 28 Occ=0.000000D+00 E=-2.629356D-01
MO Center= -1.2D-01, -7.0D-09, 1.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.177681 1 Lu dyz 51 0.568443 1 Lu dyz
63 0.496909 1 Lu dyz 39 -0.378306 1 Lu dyz
109 -0.170491 1 Lu gxxyz 116 -0.152135 1 Lu gyyyz
118 -0.152135 1 Lu gyzzz 45 0.097453 1 Lu dyz
99 -0.059272 1 Lu fxyz
Vector 29 Occ=0.000000D+00 E=-2.316601D-01
MO Center= -1.0D+00, -5.2D-08, -2.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.931854 1 Lu px 29 0.777355 1 Lu px
95 -0.550054 1 Lu fxxx 98 -0.545816 1 Lu fxyy
100 -0.545818 1 Lu fxzz 133 -0.407926 2 F s
53 -0.400229 1 Lu dxx 85 -0.314659 1 Lu fxxx
88 -0.314776 1 Lu fxyy 90 -0.314776 1 Lu fxzz
Vector 30 Occ=0.000000D+00 E=-2.310768D-01
MO Center= -6.4D-01, -3.8D-06, 1.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.213025 1 Lu py 54 -0.946783 1 Lu dxy
101 -0.572685 1 Lu fyyy 103 -0.572669 1 Lu fyzz
96 -0.549419 1 Lu fxxy 48 -0.450026 1 Lu dxy
30 0.340061 1 Lu py 60 -0.322032 1 Lu dxy
36 0.302713 1 Lu dxy 86 -0.166775 1 Lu fxxy
Vector 31 Occ=0.000000D+00 E=-2.310764D-01
MO Center= -6.4D-01, 3.9D-06, 7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.212954 1 Lu pz 55 -0.946742 1 Lu dxz
102 -0.572639 1 Lu fyyz 104 -0.572655 1 Lu fzzz
97 -0.549391 1 Lu fxxz 49 -0.450007 1 Lu dxz
31 0.340051 1 Lu pz 61 -0.322034 1 Lu dxz
37 0.302700 1 Lu dxz 87 -0.166773 1 Lu fxxz
Vector 32 Occ=0.000000D+00 E=-1.847462D-01
MO Center= 4.7D-01, 1.3D-07, -1.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.779213 1 Lu dxy 30 0.705803 1 Lu py
27 0.677690 1 Lu py 54 0.518005 1 Lu dxy
96 -0.466984 1 Lu fxxy 101 -0.349556 1 Lu fyyy
103 -0.349648 1 Lu fyzz 48 0.317284 1 Lu dxy
36 -0.243352 1 Lu dxy 135 -0.240120 2 F py
Vector 33 Occ=0.000000D+00 E=-1.847456D-01
MO Center= 4.7D-01, -1.1D-07, -1.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.779196 1 Lu dxz 31 0.705798 1 Lu pz
28 0.677712 1 Lu pz 55 0.517993 1 Lu dxz
97 -0.466991 1 Lu fxxz 102 -0.349656 1 Lu fyyz
104 -0.349566 1 Lu fzzz 49 0.317278 1 Lu dxz
37 -0.243347 1 Lu dxz 136 -0.240115 2 F pz
Vector 34 Occ=0.000000D+00 E=-9.681602D-02
MO Center= 1.7D+00, -5.0D-09, -5.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.574768 1 Lu s 133 -1.440912 2 F s
29 0.928923 1 Lu px 9 0.802878 1 Lu s
32 0.716683 1 Lu px 62 -0.528757 1 Lu dyy
64 -0.528753 1 Lu dzz 56 -0.440639 1 Lu dyy
58 -0.440632 1 Lu dzz 59 0.408484 1 Lu dxx
Vector 35 Occ=0.000000D+00 E=-6.046126D-03
MO Center= -2.3D+00, -1.1D-07, 7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666164 1 Lu s 62 -1.373613 1 Lu dyy
64 -1.373619 1 Lu dzz 9 1.279266 1 Lu s
59 -1.206378 1 Lu dxx 53 -0.889602 1 Lu dxx
29 0.882580 1 Lu px 32 -0.874649 1 Lu px
56 -0.678077 1 Lu dyy 58 -0.678074 1 Lu dzz
Vector 36 Occ=0.000000D+00 E= 1.077034D-03
MO Center= 3.6D-01, 1.0D-07, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 -1.400882 1 Lu py 30 1.290176 1 Lu py
60 -0.472906 1 Lu dxy 54 0.398104 1 Lu dxy
24 -0.351237 1 Lu py 27 -0.248013 1 Lu py
21 -0.194233 1 Lu py 48 0.176637 1 Lu dxy
135 -0.163840 2 F py 86 0.145455 1 Lu fxxy
Vector 37 Occ=0.000000D+00 E= 1.077661D-03
MO Center= 3.6D-01, -7.6D-10, -1.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.400875 1 Lu pz 31 1.290169 1 Lu pz
61 -0.472901 1 Lu dxz 55 0.398097 1 Lu dxz
25 -0.351239 1 Lu pz 28 -0.248023 1 Lu pz
22 -0.194233 1 Lu pz 49 0.176634 1 Lu dxz
136 -0.163847 2 F pz 87 0.145458 1 Lu fxxz
Vector 38 Occ=0.000000D+00 E= 2.739428D-02
MO Center= 8.1D-01, -3.5D-09, -3.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.671166 1 Lu px 133 -2.902616 2 F s
10 -2.468419 1 Lu s 59 2.159870 1 Lu dxx
9 1.834090 1 Lu s 26 -1.272962 1 Lu px
32 -1.236618 1 Lu px 134 0.845883 2 F px
62 0.666142 1 Lu dyy 64 0.666155 1 Lu dzz
Vector 39 Occ=0.000000D+00 E= 7.196819D-02
MO Center= -5.5D-01, -3.1D-07, 1.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.850516 1 Lu py 60 -1.793798 1 Lu dxy
30 -0.988993 1 Lu py 54 0.819121 1 Lu dxy
101 -0.807350 1 Lu fyyy 103 -0.807424 1 Lu fyzz
96 -0.779919 1 Lu fxxy 33 0.714344 1 Lu py
48 0.379244 1 Lu dxy 86 -0.367464 1 Lu fxxy
Vector 40 Occ=0.000000D+00 E= 7.196854D-02
MO Center= -5.5D-01, 2.9D-07, 1.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.850506 1 Lu pz 61 -1.793768 1 Lu dxz
31 -0.988987 1 Lu pz 55 0.819108 1 Lu dxz
102 -0.807420 1 Lu fyyz 104 -0.807345 1 Lu fzzz
97 -0.779915 1 Lu fxxz 34 0.714342 1 Lu pz
49 0.379238 1 Lu dxz 87 -0.367462 1 Lu fxxz
Vector 41 Occ=0.000000D+00 E= 8.314208D-02
MO Center= -1.1D-01, 1.8D-08, -8.9D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.827362 1 Lu dyz 57 -0.858618 1 Lu dyz
51 -0.436777 1 Lu dyz 39 0.338361 1 Lu dyz
45 -0.150265 1 Lu dyz 116 -0.065299 1 Lu gyyyz
118 -0.065299 1 Lu gyzzz 109 -0.058926 1 Lu gxxyz
Vector 42 Occ=0.000000D+00 E= 8.323895D-02
MO Center= -1.1D-01, 1.7D-08, -1.2D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.913838 1 Lu dyy 64 -0.913569 1 Lu dzz
56 -0.429192 1 Lu dyy 58 0.429188 1 Lu dzz
50 -0.218337 1 Lu dyy 52 0.218339 1 Lu dzz
38 0.169174 1 Lu dyy 40 -0.169147 1 Lu dzz
44 -0.075136 1 Lu dyy 46 0.075140 1 Lu dzz
Vector 43 Occ=0.000000D+00 E= 8.886306D-02
MO Center= 1.4D-01, -1.5D-09, -9.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.435173 1 Lu s 133 -2.131500 2 F s
59 1.393757 1 Lu dxx 134 1.236182 2 F px
29 1.133246 1 Lu px 26 0.939841 1 Lu px
62 -0.709427 1 Lu dyy 64 -0.709670 1 Lu dzz
53 -0.611241 1 Lu dxx 95 -0.375119 1 Lu fxxx
Vector 44 Occ=0.000000D+00 E= 1.415893D-01
MO Center= 6.1D-01, 3.3D-09, -2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.890991 1 Lu s 59 -2.733895 1 Lu dxx
10 1.914869 1 Lu s 62 -1.414698 1 Lu dyy
64 -1.414713 1 Lu dzz 133 1.403402 2 F s
134 1.329940 2 F px 32 -0.890762 1 Lu px
26 0.884967 1 Lu px 56 -0.834055 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 1.702665D-01
MO Center= 1.5D+00, 7.6D-08, -4.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.227562 2 F py 60 2.028847 1 Lu dxy
30 0.860124 1 Lu py 131 0.551761 2 F py
27 -0.359919 1 Lu py 33 0.329509 1 Lu py
101 0.156629 1 Lu fyyy 103 0.156647 1 Lu fyzz
123 0.114381 2 F py 127 0.104413 2 F py
Vector 46 Occ=0.000000D+00 E= 1.702671D-01
MO Center= 1.5D+00, -7.6D-08, -5.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.227553 2 F pz 61 2.028830 1 Lu dxz
31 0.860111 1 Lu pz 132 0.551759 2 F pz
28 -0.359892 1 Lu pz 34 0.329513 1 Lu pz
102 0.156636 1 Lu fyyz 104 0.156617 1 Lu fzzz
124 0.114381 2 F pz 128 0.104413 2 F pz
Vector 47 Occ=0.000000D+00 E= 1.903958D-01
MO Center= 6.7D-01, 8.1D-10, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.211762 1 Lu s 9 2.676440 1 Lu s
62 -2.629018 1 Lu dyy 64 -2.629031 1 Lu dzz
59 -2.267993 1 Lu dxx 134 -1.537286 2 F px
133 1.228792 2 F s 56 -1.095567 1 Lu dyy
58 -1.095562 1 Lu dzz 53 -0.945146 1 Lu dxx
Vector 48 Occ=0.000000D+00 E= 3.129403D-01
MO Center= 1.0D+00, 1.2D-09, -3.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.210512 2 F s 9 -11.532704 1 Lu s
29 -6.949435 1 Lu px 134 -4.597898 2 F px
129 -3.231210 2 F s 59 -2.263052 1 Lu dxx
26 -1.659685 1 Lu px 62 1.428148 1 Lu dyy
64 1.428117 1 Lu dzz 56 1.021668 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 3.816278D-01
MO Center= -2.4D-01, 7.8D-08, 3.6D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.524506 1 Lu py 96 -3.339413 1 Lu fxxy
30 -3.268436 1 Lu py 101 -3.273778 1 Lu fyyy
103 -3.274070 1 Lu fyzz 91 -1.258007 1 Lu fyyy
93 -1.257939 1 Lu fyzz 86 -1.238376 1 Lu fxxy
33 0.943818 1 Lu py 76 -0.439679 1 Lu fxxy
Vector 50 Occ=0.000000D+00 E= 3.816293D-01
MO Center= -2.4D-01, -7.4D-08, 1.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.524454 1 Lu pz 97 -3.339388 1 Lu fxxz
31 -3.268418 1 Lu pz 102 -3.274047 1 Lu fyyz
104 -3.273756 1 Lu fzzz 92 -1.257929 1 Lu fyyz
94 -1.257997 1 Lu fzzz 87 -1.238366 1 Lu fxxz
34 0.943811 1 Lu pz 77 -0.439676 1 Lu fxxz
Vector 51 Occ=0.000000D+00 E= 4.308569D-01
MO Center= -2.7D-01, 7.3D-09, 5.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.794650 1 Lu px 29 -4.884411 1 Lu px
95 -3.894867 1 Lu fxxx 98 -3.704478 1 Lu fxyy
100 -3.704483 1 Lu fxzz 133 3.233310 2 F s
88 -1.508548 1 Lu fxyy 90 -1.508547 1 Lu fxzz
85 -1.480477 1 Lu fxxx 59 -1.305551 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 5.491926D-01
MO Center= -2.4D-01, 4.8D-09, 3.5D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.419263 1 Lu s 53 -4.525190 1 Lu dxx
56 -4.468547 1 Lu dyy 58 -4.468551 1 Lu dzz
59 -4.305777 1 Lu dxx 62 -4.165471 1 Lu dyy
64 -4.165471 1 Lu dzz 10 3.920899 1 Lu s
47 -1.210328 1 Lu dxx 50 -1.180982 1 Lu dyy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Lu -0.215418 0.000000 -0.000000 0.000047 -0.000000 -0.000002
2 F 3.308449 0.000000 -0.010000 -0.000047 0.000000 0.000002
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.3133 -0.0000 -0.0000 -0.3133 0.0000 0.0000
2 -0.0000 -0.0002 0.0000 0.0000 0.0002 -0.0000
3 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0002
4 -0.3133 0.0000 0.0000 0.3133 -0.0000 -0.0000
5 0.0000 0.0002 -0.0000 -0.0000 -0.0002 0.0000
6 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0002
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-130470-perm/dft-m06-2x-130470.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-130470-perm/dft-m06-2x-130470.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
--------------------------------------------------------------------------
Lu 1 -2.1541850D-01 0.0000000D+00 -1.3877788D-17 1.7494090D+02
F 2 3.3084488D+00 0.0000000D+00 -1.3877788D-17 1.8998400D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.79082D+00
2 -3.81475D-06 -1.10508D-03
3 -3.84408D-06 3.45970D-07 -1.10495D-03
4 -5.43424D+00 2.60657D-06 2.60793D-06 1.64902D+01
5 2.05455D-05 3.35337D-03 -1.05183D-06 -3.51276D-05 -1.01758D-02
6 2.05469D-05 -1.04786D-06 3.35336D-03 -3.51319D-05 3.18577D-06 -1.01758D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -17.27 -17.26 0.01 0.05 0.07 695.03
1 0.00000 0.00008 0.00002 0.03163 0.06447 -0.02366
2 0.01679 0.01667 -0.07181 0.00000 0.00000 0.00000
3 -0.01667 0.01679 0.00000 0.06446 -0.03164 0.00000
4 0.00000 0.00008 0.00002 0.03163 0.06447 0.21790
5 -0.15461 -0.15355 -0.07181 0.00009 0.00017 -0.00000
6 0.15355 -0.15461 0.00000 0.06454 -0.03147 -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:2.8026D-45
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.79082D+00
2 -1.21046D-21 0.00000D+00
3 -1.21046D-21 0.00000D+00 0.00000D+00
4 -5.43424D+00 3.67313D-21 3.67313D-21 1.64902D+01
5 1.83656D-21 0.00000D+00 0.00000D+00 -5.57305D-21 0.00000D+00
6 9.18282D-22 0.00000D+00 0.00000D+00 -5.57305D-21 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.12978147 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 212.804909230993 0.000000000000
0.000000000000 0.000000000000 212.804909230993
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.282889 cm-1 ( 0.407005 K)
C= 0.282889 cm-1 ( 0.407005 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.993 kcal/mol ( 0.001583 au)
Thermal correction to Energy = 2.546 kcal/mol ( 0.004057 au)
Thermal correction to Enthalpy = 3.138 kcal/mol ( 0.005000 au)
Total Entropy = 57.075 cal/mol-K
- Translational = 41.674 cal/mol-K (mol. weight = 193.9393)
- Rotational = 15.089 cal/mol-K (symmetry # = 1)
- Vibrational = 0.312 cal/mol-K
Cv (constant volume heat capacity) = 5.804 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.838 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 0.00 695.03
1 0.07181 0.00000 0.00000 0.00000 0.00000 -0.02366
2 0.00000 0.07561 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.00000 -0.07561 0.00000 0.00000 0.00000
4 0.07181 0.00000 0.00000 0.00000 0.00000 0.21790
5 0.00000 0.00000 0.00000 0.22943 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 -0.22943 0.00000
vib:animation F
Task times cpu: 256.9s wall: 281.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Lu Def2-TZVP 28 119 10s8p5d4f1g
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 43.000 2.223
2 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.21541850 0.00000000 -0.00000000 2.223
2 3.30844877 0.00000000 -0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 80, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 64.658 angstrom**2
molecular volume = 44.667 angstrom**3
G(cav/disp) = 1.183 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 51
Alpha electrons : 26
Beta electrons : 25
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 148
number of shells: 39
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Lu 1.75 123 10.0 590
F 0.50 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 43.000 2.223
2 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.21541850 0.00000000 -0.00000000 2.223
2 3.30844877 0.00000000 -0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 80, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 64.658 angstrom**2
molecular volume = 44.667 angstrom**3
G(cav/disp) = 1.183 kcal/mol
...... end of -cosmo- initialization ......
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
7.63D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=F1Lu1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.1885465726 1.57D-04 5.53D-05 635.3
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1336.3283911977 1.49D-01 3.31D-02 637.2
2 -1336.3339798777 4.43D-02 8.75D-03 644.7
3 -1336.3346300699 1.52D-02 4.27D-03 652.8
4 -1336.3347345356 6.73D-03 1.95D-03 664.7
5 -1336.3347634644 2.87D-03 8.77D-04 676.8
6 -1336.3347701152 1.29D-03 4.07D-04 687.7
7 -1336.3347726745 5.80D-04 1.91D-04 698.6
8 -1336.3347735718 2.68D-04 9.15D-05 707.8
Total DFT energy = -1336.334773571835
One electron energy = -2583.613762583872
Coulomb energy = 1225.257461950712
Exchange-Corr. energy = -76.284196388727
Nuclear repulsion energy = 109.822524771590
COSMO energy = -11.516801321538
Numeric. integr. density = 51.000001802390
Total iterative time = 74.4s
COSMO solvation results
-----------------------
gas phase energy = -1336.188546572604
sol phase energy = -1336.334773571835
(electrostatic) solvation energy = 0.146226999231 ( 91.76 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.523687D+01
MO Center= 1.8D+00, -2.1D-14, -8.9D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550070 2 F s 121 0.467575 2 F s
Vector 2 Occ=1.000000D+00 E=-1.932019D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020290 1 Lu s 5 -1.001774 1 Lu s
3 -0.598894 1 Lu s 6 -0.447504 1 Lu s
2 0.207780 1 Lu s 8 0.053366 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.273096D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333039 1 Lu py 16 -0.324263 1 Lu pz
18 -0.269874 1 Lu py 19 0.262763 1 Lu pz
12 0.205345 1 Lu py 13 -0.199934 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.273096D+01
MO Center= -1.1D-01, 1.4D-09, 1.4D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333039 1 Lu pz 15 0.324263 1 Lu py
19 -0.269874 1 Lu pz 18 -0.262763 1 Lu py
13 0.205345 1 Lu pz 12 0.199934 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.272746D+01
MO Center= -1.1D-01, -3.2D-10, -3.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465223 1 Lu px 17 -0.376494 1 Lu px
11 0.286778 1 Lu px 20 0.032629 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.048776D+00
MO Center= -1.1D-01, 1.6D-10, 1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445881 1 Lu dyz 45 0.399887 1 Lu dyz
51 0.090755 1 Lu dyz 109 -0.026621 1 Lu gxxyz
116 -0.025979 1 Lu gyyyz 118 -0.025979 1 Lu gyzzz
Vector 7 Occ=1.000000D+00 E=-6.048772D+00
MO Center= -1.1D-01, -1.7D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722940 1 Lu dyy 40 -0.722940 1 Lu dzz
44 0.199944 1 Lu dyy 46 -0.199944 1 Lu dzz
50 0.045377 1 Lu dyy 52 -0.045377 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.046606D+00
MO Center= -1.1D-01, -2.3D-10, -2.3D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835345 1 Lu dxx 38 -0.417627 1 Lu dyy
40 -0.417627 1 Lu dzz 41 0.231406 1 Lu dxx
44 -0.113813 1 Lu dyy 46 -0.113813 1 Lu dzz
47 0.054259 1 Lu dxx
Vector 9 Occ=1.000000D+00 E=-6.046174D+00
MO Center= -1.1D-01, -2.5D-11, -2.5D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025599 1 Lu dxz 36 1.019540 1 Lu dxy
43 -0.283423 1 Lu dxz 42 0.281749 1 Lu dxy
49 -0.064256 1 Lu dxz 48 0.063877 1 Lu dxy
Vector 10 Occ=1.000000D+00 E=-6.046174D+00
MO Center= -1.1D-01, -1.1D-10, -1.1D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025599 1 Lu dxy 37 1.019540 1 Lu dxz
42 0.283423 1 Lu dxy 43 0.281749 1 Lu dxz
48 0.064256 1 Lu dxy 49 0.063877 1 Lu dxz
Vector 11 Occ=1.000000D+00 E=-2.631329D+00
MO Center= -1.1D-01, 1.0D-09, 1.0D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.778814 1 Lu s 8 -0.748976 1 Lu s
7 -0.597452 1 Lu s 4 -0.532189 1 Lu s
6 0.315400 1 Lu s 3 0.277710 1 Lu s
2 -0.086844 1 Lu s 108 0.047295 1 Lu gxxyy
110 0.047295 1 Lu gxxzz 117 0.047114 1 Lu gyyzz
Vector 12 Occ=1.000000D+00 E=-1.457457D+00
MO Center= 3.5D-01, -4.3D-11, -4.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.423218 1 Lu px 20 0.384908 1 Lu px
14 0.299160 1 Lu px 125 0.268528 2 F s
129 0.194707 2 F s 11 0.147473 1 Lu px
17 -0.094245 1 Lu px 121 -0.091151 2 F s
95 0.071082 1 Lu fxxx 120 -0.059714 2 F s
Vector 13 Occ=1.000000D+00 E=-1.411333D+00
MO Center= -1.1D-01, -1.6D-09, -1.6D-09, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.366101 1 Lu pz 24 0.358766 1 Lu py
22 0.313930 1 Lu pz 21 0.307641 1 Lu py
16 0.254726 1 Lu pz 15 0.249622 1 Lu py
13 0.125357 1 Lu pz 12 0.122846 1 Lu py
19 -0.077988 1 Lu pz 18 -0.076425 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.411333D+00
MO Center= -1.1D-01, -9.7D-11, -6.3D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.366101 1 Lu py 25 -0.358766 1 Lu pz
21 0.313930 1 Lu py 22 -0.307641 1 Lu pz
15 0.254726 1 Lu py 16 -0.249622 1 Lu pz
12 0.125357 1 Lu py 13 -0.122846 1 Lu pz
18 -0.077988 1 Lu py 19 0.076425 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.263749D+00
MO Center= 1.2D+00, 1.3D-10, 1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.509023 2 F s 129 0.415951 2 F s
23 -0.258761 1 Lu px 20 -0.235026 1 Lu px
14 -0.194170 1 Lu px 121 -0.171753 2 F s
120 -0.112260 2 F s 11 -0.095220 1 Lu px
88 -0.063558 1 Lu fxyy 90 -0.063558 1 Lu fxzz
Vector 16 Occ=1.000000D+00 E=-7.324455D-01
MO Center= -1.1D-01, 5.8D-11, 5.9D-11, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.219142 1 Lu fyzz 72 1.056560 1 Lu fyyz
83 0.560274 1 Lu fyzz 82 0.485557 1 Lu fyyz
71 -0.406248 1 Lu fyyy 93 0.402212 1 Lu fyzz
74 -0.352072 1 Lu fzzz 92 0.348574 1 Lu fyyz
81 -0.186673 1 Lu fyyy 84 -0.161778 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-7.324455D-01
MO Center= -1.1D-01, 2.1D-10, 2.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.219142 1 Lu fyyz 73 -1.056560 1 Lu fyzz
82 0.560274 1 Lu fyyz 83 -0.485557 1 Lu fyzz
74 -0.406248 1 Lu fzzz 92 0.402212 1 Lu fyyz
71 0.352072 1 Lu fyyy 93 -0.348574 1 Lu fyzz
84 -0.186673 1 Lu fzzz 81 0.161779 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-7.303406D-01
MO Center= -6.7D-02, 1.2D-09, 1.2D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.006537 1 Lu fxyy 70 1.006538 1 Lu fxzz
65 -0.671962 1 Lu fxxx 78 0.460841 1 Lu fxyy
80 0.460841 1 Lu fxzz 88 0.331952 1 Lu fxyy
90 0.331952 1 Lu fxzz 75 -0.310630 1 Lu fxxx
85 -0.221240 1 Lu fxxx 98 0.120406 1 Lu fxyy
Vector 19 Occ=1.000000D+00 E=-7.297698D-01
MO Center= -1.1D-01, -1.1D-08, -1.1D-08, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634639 1 Lu fxyz 79 1.211741 1 Lu fxyz
89 0.865399 1 Lu fxyz 99 0.324557 1 Lu fxyz
Vector 20 Occ=1.000000D+00 E=-7.297615D-01
MO Center= -1.1D-01, 5.7D-09, 6.4D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317333 1 Lu fxyy 70 -1.317333 1 Lu fxzz
78 0.605875 1 Lu fxyy 80 -0.605875 1 Lu fxzz
88 0.432707 1 Lu fxyy 90 -0.432707 1 Lu fxzz
98 0.162210 1 Lu fxyy 100 -0.162210 1 Lu fxzz
Vector 21 Occ=1.000000D+00 E=-7.295532D-01
MO Center= -1.0D-01, -6.6D-09, -5.5D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.199774 1 Lu fxxy 67 -1.145160 1 Lu fxxz
76 0.550970 1 Lu fxxy 77 -0.525889 1 Lu fxxz
86 0.395805 1 Lu fxxy 87 -0.377788 1 Lu fxxz
71 -0.300293 1 Lu fyyy 73 -0.299806 1 Lu fyzz
72 0.286158 1 Lu fyyz 74 0.286623 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-7.295532D-01
MO Center= -1.0D-01, 1.1D-08, 9.8D-09, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.199774 1 Lu fxxz 66 1.145160 1 Lu fxxy
77 0.550970 1 Lu fxxz 76 0.525889 1 Lu fxxy
87 0.395805 1 Lu fxxz 86 0.377788 1 Lu fxxy
72 -0.299805 1 Lu fyyz 74 -0.300293 1 Lu fzzz
71 -0.286624 1 Lu fyyy 73 -0.286158 1 Lu fyzz
Vector 23 Occ=1.000000D+00 E=-5.480187D-01
MO Center= 1.6D+00, 6.1D-10, 6.1D-10, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.431299 2 F px 130 0.380842 2 F px
122 0.296084 2 F px 68 -0.165355 1 Lu fxyy
70 -0.165355 1 Lu fxzz 65 0.109810 1 Lu fxxx
53 -0.106558 1 Lu dxx 23 0.089386 1 Lu px
5 -0.082668 1 Lu s 20 0.075006 1 Lu px
Vector 24 Occ=1.000000D+00 E=-5.332666D-01
MO Center= 1.7D+00, 5.1D-11, 4.9D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308231 2 F py 128 -0.305131 2 F pz
131 0.290499 2 F py 132 -0.287576 2 F pz
123 0.213118 2 F py 124 -0.210974 2 F pz
66 -0.118893 1 Lu fxxy 67 0.117697 1 Lu fxxz
54 0.093006 1 Lu dxy 55 -0.092070 1 Lu dxz
Vector 25 Occ=1.000000D+00 E=-5.332666D-01
MO Center= 1.7D+00, -3.2D-10, -3.2D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308231 2 F pz 127 0.305131 2 F py
132 0.290499 2 F pz 131 0.287576 2 F py
124 0.213118 2 F pz 123 0.210974 2 F py
67 -0.118893 1 Lu fxxz 66 -0.117697 1 Lu fxxy
55 0.093006 1 Lu dxz 54 0.092070 1 Lu dxy
Vector 26 Occ=1.000000D+00 E=-2.195458D-01
MO Center= -2.9D-01, 1.4D-08, 1.4D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.658782 1 Lu s 8 -0.489192 1 Lu s
7 -0.351277 1 Lu s 10 0.289265 1 Lu s
5 0.231495 1 Lu s 56 0.182950 1 Lu dyy
58 0.182950 1 Lu dzz 6 0.167753 1 Lu s
4 -0.148932 1 Lu s 129 -0.103938 2 F s
Vector 27 Occ=0.000000D+00 E=-1.220630D-02
MO Center= -1.1D-01, 4.9D-09, 5.4D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.894885 1 Lu dyz 63 0.642932 1 Lu dyz
51 0.504815 1 Lu dyz 39 -0.398795 1 Lu dyz
45 0.147772 1 Lu dyz
Vector 28 Occ=0.000000D+00 E=-1.123576D-02
MO Center= -1.1D-01, 2.6D-08, 2.6D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.448119 1 Lu dyy 58 -0.448119 1 Lu dzz
62 0.319074 1 Lu dyy 64 -0.319074 1 Lu dzz
50 0.252935 1 Lu dyy 52 -0.252935 1 Lu dzz
38 -0.199969 1 Lu dyy 40 0.199969 1 Lu dzz
44 0.074236 1 Lu dyy 46 -0.074236 1 Lu dzz
Vector 29 Occ=0.000000D+00 E=-4.015376D-03
MO Center= -6.2D-01, -3.9D-08, -4.0D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.575146 1 Lu pz 27 0.559413 1 Lu py
34 0.512445 1 Lu pz 33 0.498427 1 Lu py
55 -0.347630 1 Lu dxz 54 -0.338121 1 Lu dxy
97 -0.247435 1 Lu fxxz 102 -0.248179 1 Lu fyyz
104 -0.248642 1 Lu fzzz 96 -0.240667 1 Lu fxxy
Vector 30 Occ=0.000000D+00 E=-4.015375D-03
MO Center= -6.2D-01, -2.4D-08, -2.3D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.575146 1 Lu py 28 -0.559413 1 Lu pz
33 0.512445 1 Lu py 34 -0.498427 1 Lu pz
54 -0.347630 1 Lu dxy 55 0.338121 1 Lu dxz
96 -0.247435 1 Lu fxxy 101 -0.248642 1 Lu fyyy
103 -0.248179 1 Lu fyzz 97 0.240667 1 Lu fxxz
Vector 31 Occ=0.000000D+00 E= 5.126308D-03
MO Center= -1.2D+00, 2.8D-09, 2.8D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.863175 1 Lu px 32 0.840248 1 Lu px
9 -0.552151 1 Lu s 10 -0.512519 1 Lu s
98 -0.378614 1 Lu fxyy 100 -0.378614 1 Lu fxzz
95 -0.372741 1 Lu fxxx 62 0.321909 1 Lu dyy
64 0.321909 1 Lu dzz 56 0.266584 1 Lu dyy
Vector 32 Occ=0.000000D+00 E= 2.882793D-02
MO Center= 1.4D+00, 3.5D-08, 3.7D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.537882 1 Lu s 62 -1.774435 1 Lu dyy
64 -1.774435 1 Lu dzz 59 -1.608176 1 Lu dxx
9 1.318434 1 Lu s 56 -0.920531 1 Lu dyy
58 -0.920531 1 Lu dzz 53 -0.716695 1 Lu dxx
26 0.600384 1 Lu px 32 0.524085 1 Lu px
Vector 33 Occ=0.000000D+00 E= 3.072998D-02
MO Center= 2.6D-01, -1.8D-08, -1.7D-08, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.581908 1 Lu dxy 55 0.546529 1 Lu dxz
27 0.533987 1 Lu py 28 0.501521 1 Lu pz
33 0.481457 1 Lu py 60 0.472996 1 Lu dxy
34 0.452185 1 Lu pz 61 0.444239 1 Lu dxz
48 0.319253 1 Lu dxy 49 0.299843 1 Lu dxz
Vector 34 Occ=0.000000D+00 E= 3.072998D-02
MO Center= 2.6D-01, 1.2D-09, -1.7D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.581908 1 Lu dxz 54 -0.546529 1 Lu dxy
28 0.533987 1 Lu pz 27 -0.501521 1 Lu py
34 0.481457 1 Lu pz 61 0.472996 1 Lu dxz
33 -0.452185 1 Lu py 60 -0.444239 1 Lu dxy
49 0.319253 1 Lu dxz 48 -0.299843 1 Lu dxy
Vector 35 Occ=0.000000D+00 E= 6.747690D-02
MO Center= -1.4D+00, 2.7D-09, 2.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.360033 1 Lu s 59 -1.504220 1 Lu dxx
26 -1.256862 1 Lu px 32 -1.175345 1 Lu px
29 1.004368 1 Lu px 62 -0.907586 1 Lu dyy
64 -0.907586 1 Lu dzz 9 0.884988 1 Lu s
53 -0.856255 1 Lu dxx 95 0.608009 1 Lu fxxx
Vector 36 Occ=0.000000D+00 E= 1.189609D-01
MO Center= -4.3D-02, 9.0D-11, 1.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.555401 1 Lu pz 30 1.519291 1 Lu py
28 -1.353837 1 Lu pz 27 -1.322407 1 Lu py
34 -0.984767 1 Lu pz 33 -0.961905 1 Lu py
102 0.635836 1 Lu fyyz 104 0.635204 1 Lu fzzz
101 0.620457 1 Lu fyyy 103 0.621075 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E= 1.189609D-01
MO Center= -4.3D-02, -6.5D-10, -5.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.555401 1 Lu py 31 -1.519291 1 Lu pz
27 -1.353837 1 Lu py 28 1.322407 1 Lu pz
33 -0.984767 1 Lu py 34 0.961905 1 Lu pz
101 0.635204 1 Lu fyyy 103 0.635836 1 Lu fyzz
102 -0.621075 1 Lu fyyz 104 -0.620457 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 1.829275D-01
MO Center= 6.3D-01, 3.1D-09, 3.2D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.113574 1 Lu px 133 -3.573241 2 F s
9 3.540027 1 Lu s 134 1.924072 2 F px
59 1.858722 1 Lu dxx 10 -1.252195 1 Lu s
26 -1.241126 1 Lu px 32 -1.070723 1 Lu px
98 0.581445 1 Lu fxyy 100 0.581445 1 Lu fxzz
Vector 39 Occ=0.000000D+00 E= 2.450734D-01
MO Center= 1.1D+00, 4.1D-09, 4.1D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.941373 1 Lu s 62 -1.798875 1 Lu dyy
64 -1.798875 1 Lu dzz 10 1.729170 1 Lu s
133 -1.588461 2 F s 134 1.584994 2 F px
26 1.355366 1 Lu px 53 -1.271598 1 Lu dxx
59 -1.015374 1 Lu dxx 56 -0.630462 1 Lu dyy
Vector 40 Occ=0.000000D+00 E= 2.565268D-01
MO Center= 3.3D-01, -8.1D-09, -8.2D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.091893 1 Lu dxz 60 1.070412 1 Lu dxy
55 -0.722612 1 Lu dxz 54 -0.708396 1 Lu dxy
136 0.311646 2 F pz 135 0.305514 2 F py
49 -0.290715 1 Lu dxz 48 -0.284996 1 Lu dxy
37 0.191959 1 Lu dxz 36 0.188183 1 Lu dxy
Vector 41 Occ=0.000000D+00 E= 2.565268D-01
MO Center= 3.3D-01, -1.2D-10, 3.5D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.091893 1 Lu dxy 61 -1.070412 1 Lu dxz
54 -0.722612 1 Lu dxy 55 0.708396 1 Lu dxz
135 0.311646 2 F py 136 -0.305514 2 F pz
48 -0.290715 1 Lu dxy 49 0.284996 1 Lu dxz
36 0.191959 1 Lu dxy 37 -0.188183 1 Lu dxz
Vector 42 Occ=0.000000D+00 E= 2.627094D-01
MO Center= -1.1D-01, -2.9D-09, -2.9D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.881108 1 Lu dyz 57 -1.105386 1 Lu dyz
51 -0.489038 1 Lu dyz 39 0.322848 1 Lu dyz
45 -0.107911 1 Lu dyz 109 0.085229 1 Lu gxxyz
116 0.082270 1 Lu gyyyz 118 0.082270 1 Lu gyzzz
Vector 43 Occ=0.000000D+00 E= 2.641427D-01
MO Center= -1.1D-01, -1.6D-09, -1.7D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.941448 1 Lu dyy 64 -0.941448 1 Lu dzz
56 -0.551437 1 Lu dyy 58 0.551437 1 Lu dzz
50 -0.244105 1 Lu dyy 52 0.244105 1 Lu dzz
38 0.160899 1 Lu dyy 40 -0.160899 1 Lu dzz
44 -0.053705 1 Lu dyy 46 0.053705 1 Lu dzz
Vector 44 Occ=0.000000D+00 E= 2.979658D-01
MO Center= 8.6D-01, 6.1D-10, 5.7D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.711668 1 Lu s 10 2.913228 1 Lu s
62 -2.260190 1 Lu dyy 64 -2.260190 1 Lu dzz
133 -1.794535 2 F s 29 1.067224 1 Lu px
53 -1.060955 1 Lu dxx 134 -0.981939 2 F px
56 -0.919159 1 Lu dyy 58 -0.919159 1 Lu dzz
Vector 45 Occ=0.000000D+00 E= 3.253008D-01
MO Center= -9.9D-01, 1.0D-08, 1.1D-08, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.101544 1 Lu s 59 -3.767081 1 Lu dxx
10 2.698590 1 Lu s 133 2.690530 2 F s
62 -1.795301 1 Lu dyy 64 -1.795301 1 Lu dzz
56 -1.388255 1 Lu dyy 58 -1.388255 1 Lu dzz
129 -1.005263 2 F s 50 -0.708529 1 Lu dyy
Vector 46 Occ=0.000000D+00 E= 3.343517D-01
MO Center= 1.1D+00, -5.0D-09, -5.0D-09, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.711839 1 Lu dxy 61 1.707813 1 Lu dxz
135 -1.560769 2 F py 136 -1.557099 2 F pz
30 0.625409 1 Lu py 31 0.623938 1 Lu pz
131 0.368843 2 F py 132 0.367975 2 F pz
54 -0.269158 1 Lu dxy 55 -0.268525 1 Lu dxz
Vector 47 Occ=0.000000D+00 E= 3.343517D-01
MO Center= 1.1D+00, 1.1D-10, -1.7D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.707813 1 Lu dxy 61 -1.711839 1 Lu dxz
135 -1.557099 2 F py 136 1.560769 2 F pz
30 0.623938 1 Lu py 31 -0.625409 1 Lu pz
131 0.367975 2 F py 132 -0.368843 2 F pz
54 -0.268525 1 Lu dxy 55 0.269158 1 Lu dxz
Vector 48 Occ=0.000000D+00 E= 5.116785D-01
MO Center= 1.0D+00, -2.9D-09, -2.9D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.221672 2 F s 9 -9.371692 1 Lu s
29 -7.472054 1 Lu px 134 -4.603583 2 F px
129 -3.222936 2 F s 59 -2.870790 1 Lu dxx
10 0.794111 1 Lu s 62 0.573577 1 Lu dyy
64 0.573577 1 Lu dzz 56 0.457883 1 Lu dyy
Vector 49 Occ=0.000000D+00 E= 5.792360D-01
MO Center= -1.1D-01, 5.2D-10, 4.9D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.152774 1 Lu pz 27 5.947893 1 Lu py
102 -2.410710 1 Lu fyyz 104 -2.411458 1 Lu fzzz
97 -2.370273 1 Lu fxxz 101 -2.331160 1 Lu fyyy
103 -2.330436 1 Lu fyzz 96 -2.291345 1 Lu fxxy
31 -2.221257 1 Lu pz 30 -2.147291 1 Lu py
Vector 50 Occ=0.000000D+00 E= 5.792360D-01
MO Center= -1.1D-01, 8.0D-10, 9.0D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.152774 1 Lu py 28 -5.947893 1 Lu pz
101 -2.411458 1 Lu fyyy 103 -2.410710 1 Lu fyzz
96 -2.370273 1 Lu fxxy 102 2.330436 1 Lu fyyz
104 2.331160 1 Lu fzzz 97 2.291345 1 Lu fxxz
30 -2.221257 1 Lu py 31 2.147291 1 Lu pz
Vector 51 Occ=0.000000D+00 E= 6.416995D-01
MO Center= 4.9D-02, 2.1D-10, 1.9D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.709045 1 Lu px 29 -3.885477 1 Lu px
95 -3.805091 1 Lu fxxx 98 -3.611154 1 Lu fxyy
100 -3.611154 1 Lu fxzz 133 1.835900 2 F s
88 -1.506118 1 Lu fxyy 90 -1.506118 1 Lu fxzz
85 -1.480608 1 Lu fxxx 59 -1.258979 1 Lu dxx
Vector 52 Occ=0.000000D+00 E= 7.879280D-01
MO Center= -1.5D-01, 1.6D-09, 1.6D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.136772 1 Lu s 53 -4.666667 1 Lu dxx
56 -4.466727 1 Lu dyy 58 -4.466727 1 Lu dzz
62 -4.002668 1 Lu dyy 64 -4.002668 1 Lu dzz
59 -3.774217 1 Lu dxx 10 3.448348 1 Lu s
50 -1.463832 1 Lu dyy 52 -1.463832 1 Lu dzz
Vector 53 Occ=0.000000D+00 E= 9.906108D-01
MO Center= -6.8D-02, -1.2D-09, -1.1D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.242970 1 Lu dyz 116 -1.521366 1 Lu gyyyz
118 -1.521366 1 Lu gyzzz 109 -1.473178 1 Lu gxxyz
63 -1.119162 1 Lu dyz 39 0.576771 1 Lu dyz
45 -0.562450 1 Lu dyz 51 -0.522124 1 Lu dyz
99 0.432256 1 Lu fxyz 69 -0.088691 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 9.914268D-01
MO Center= -6.7D-02, -8.1D-10, -9.6D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.620824 1 Lu dyy 58 -1.620824 1 Lu dzz
115 -0.759981 1 Lu gyyyy 119 0.759981 1 Lu gzzzz
108 -0.735671 1 Lu gxxyy 110 0.735671 1 Lu gxxzz
62 -0.559261 1 Lu dyy 64 0.559261 1 Lu dzz
38 0.288232 1 Lu dyy 40 -0.288232 1 Lu dzz
Vector 55 Occ=0.000000D+00 E= 1.011800D+00
MO Center= -2.2D-01, -7.5D-08, -7.5D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.311262 1 Lu dxy 55 2.309127 1 Lu dxz
106 -1.072464 1 Lu gxxxy 107 -1.071473 1 Lu gxxxz
111 -1.060731 1 Lu gxyyy 112 -1.059608 1 Lu gxyyz
113 -1.060587 1 Lu gxyzz 114 -1.059751 1 Lu gxzzz
60 -0.919719 1 Lu dxy 61 -0.918870 1 Lu dxz
Vector 56 Occ=0.000000D+00 E= 1.011800D+00
MO Center= -2.2D-01, -1.4D-09, -2.8D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.309127 1 Lu dxy 55 -2.311262 1 Lu dxz
106 -1.071473 1 Lu gxxxy 107 1.072464 1 Lu gxxxz
111 -1.059751 1 Lu gxyyy 112 1.060587 1 Lu gxyyz
113 -1.059608 1 Lu gxyzz 114 1.060731 1 Lu gxzzz
60 -0.918870 1 Lu dxy 61 0.919719 1 Lu dxz
Vector 57 Occ=0.000000D+00 E= 1.012456D+00
MO Center= -3.5D-01, 6.4D-08, 6.6D-08, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.356164 1 Lu s 53 2.249007 1 Lu dxx
26 1.536356 1 Lu px 56 -1.263522 1 Lu dyy
58 -1.263522 1 Lu dzz 129 -1.202138 2 F s
59 -0.944879 1 Lu dxx 105 -0.838325 1 Lu gxxxx
133 -0.808588 2 F s 23 -0.783028 1 Lu px
Vector 58 Occ=0.000000D+00 E= 1.030705D+00
MO Center= -1.3D-01, 4.3D-09, 4.3D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.043896 1 Lu fxyz 69 -0.831886 1 Lu fxyz
89 -0.617584 1 Lu fxyz 57 -0.367730 1 Lu dyz
109 0.189922 1 Lu gxxyz 116 0.169686 1 Lu gyyyz
118 0.169686 1 Lu gyzzz 147 0.141156 2 F dyz
63 0.117436 1 Lu dyz 79 -0.089114 1 Lu fxyz
Vector 59 Occ=0.000000D+00 E= 1.031068D+00
MO Center= -1.3D-01, 2.2D-09, 2.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.021128 1 Lu fxyy 100 -2.021128 1 Lu fxzz
68 -0.415770 1 Lu fxyy 70 0.415770 1 Lu fxzz
88 -0.308541 1 Lu fxyy 90 0.308541 1 Lu fxzz
56 -0.189458 1 Lu dyy 58 0.189458 1 Lu dzz
108 0.097408 1 Lu gxxyy 110 -0.097408 1 Lu gxxzz
Vector 60 Occ=0.000000D+00 E= 1.046858D+00
MO Center= -1.1D-01, 8.4D-11, 1.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.912625 1 Lu fyzz 102 1.624433 1 Lu fyyz
101 -0.635996 1 Lu fyyy 104 -0.540165 1 Lu fzzz
73 -0.395727 1 Lu fyzz 72 -0.336099 1 Lu fyyz
93 -0.281857 1 Lu fyzz 92 -0.239387 1 Lu fyyz
71 0.131264 1 Lu fyyy 74 0.111485 1 Lu fzzz
Vector 61 Occ=0.000000D+00 E= 1.046858D+00
MO Center= -1.1D-01, 1.3D-10, 1.4D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.912625 1 Lu fyyz 103 -1.624433 1 Lu fyzz
104 -0.635996 1 Lu fzzz 101 0.540165 1 Lu fyyy
72 -0.395727 1 Lu fyyz 73 0.336099 1 Lu fyzz
92 -0.281857 1 Lu fyyz 93 0.239387 1 Lu fyzz
74 0.131264 1 Lu fzzz 71 -0.111485 1 Lu fyyy
Vector 62 Occ=0.000000D+00 E= 1.070566D+00
MO Center= 1.7D-01, 1.8D-09, 1.8D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.130566 1 Lu fxxy 97 1.778199 1 Lu fxxz
27 -0.655759 1 Lu py 28 -0.547305 1 Lu pz
66 -0.386865 1 Lu fxxy 135 -0.340850 2 F py
67 -0.322883 1 Lu fxxz 30 0.308976 1 Lu py
136 -0.284478 2 F pz 60 0.281953 1 Lu dxy
Vector 63 Occ=0.000000D+00 E= 1.070566D+00
MO Center= 1.7D-01, -3.9D-11, -9.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.130566 1 Lu fxxz 96 -1.778199 1 Lu fxxy
28 -0.655759 1 Lu pz 27 0.547305 1 Lu py
67 -0.386865 1 Lu fxxz 136 -0.340850 2 F pz
66 0.322883 1 Lu fxxy 31 0.308976 1 Lu pz
135 0.284478 2 F py 61 0.281953 1 Lu dxz
Vector 64 Occ=0.000000D+00 E= 1.327818D+00
MO Center= 2.1D+00, 2.3D-09, 2.3D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.260600 2 F s 9 -3.593664 1 Lu s
129 -3.163121 2 F s 29 -2.454852 1 Lu px
130 -1.830745 2 F px 95 -1.793681 1 Lu fxxx
23 1.453505 1 Lu px 125 1.137125 2 F s
26 1.091139 1 Lu px 88 -0.845499 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.434568D+00
MO Center= 1.8D+00, -7.2D-11, -7.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.304065 2 F py 132 -1.301879 2 F pz
96 -1.022844 1 Lu fxxy 97 1.021129 1 Lu fxxz
135 -0.879399 2 F py 136 0.877924 2 F pz
54 -0.599591 1 Lu dxy 55 0.598586 1 Lu dxz
127 -0.566562 2 F py 128 0.565612 2 F pz
Vector 66 Occ=0.000000D+00 E= 1.434568D+00
MO Center= 1.8D+00, -6.2D-09, -6.2D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.301879 2 F py 132 1.304065 2 F pz
96 -1.021129 1 Lu fxxy 97 -1.022844 1 Lu fxxz
135 -0.877924 2 F py 136 -0.879399 2 F pz
54 -0.598586 1 Lu dxy 55 -0.599591 1 Lu dxz
127 -0.565612 2 F py 128 -0.566562 2 F pz
Vector 67 Occ=0.000000D+00 E= 1.463975D+00
MO Center= 7.1D-01, 4.8D-09, 4.8D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.317808 1 Lu s 133 -5.179563 2 F s
129 2.611600 2 F s 29 2.577754 1 Lu px
134 2.260447 2 F px 26 2.127772 1 Lu px
98 -2.090559 1 Lu fxyy 100 -2.090559 1 Lu fxzz
56 -1.193132 1 Lu dyy 58 -1.193132 1 Lu dzz
Vector 68 Occ=0.000000D+00 E= 1.526406D+00
MO Center= 6.2D-01, -4.5D-10, -4.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.795156 1 Lu px 129 5.455944 2 F s
95 -5.422945 1 Lu fxxx 133 -5.085298 2 F s
98 -3.919405 1 Lu fxyy 100 -3.919405 1 Lu fxzz
23 3.677055 1 Lu px 88 -2.431397 1 Lu fxyy
90 -2.431397 1 Lu fxzz 85 -2.305684 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.594349D+00
MO Center= -9.9D-02, 1.8D-09, 1.8D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 10.026147 1 Lu py 28 8.943835 1 Lu pz
101 -5.964837 1 Lu fyyy 103 -5.964975 1 Lu fyzz
96 -5.780716 1 Lu fxxy 102 -5.321062 1 Lu fyyz
104 -5.320939 1 Lu fzzz 97 -5.156693 1 Lu fxxz
24 3.362052 1 Lu py 25 2.999122 1 Lu pz
Vector 70 Occ=0.000000D+00 E= 1.594349D+00
MO Center= -9.9D-02, -3.2D-10, -3.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 10.026147 1 Lu pz 27 -8.943835 1 Lu py
102 -5.964975 1 Lu fyyz 104 -5.964837 1 Lu fzzz
97 -5.780716 1 Lu fxxz 101 5.320939 1 Lu fyyy
103 5.321062 1 Lu fyzz 96 5.156693 1 Lu fxxy
25 3.362052 1 Lu pz 24 -2.999122 1 Lu py
Vector 71 Occ=0.000000D+00 E= 1.653515D+00
MO Center= 3.5D-01, -7.0D-10, -7.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.908325 1 Lu px 98 -8.159665 1 Lu fxyy
100 -8.159665 1 Lu fxzz 129 -6.131583 2 F s
95 -5.886859 1 Lu fxxx 133 4.953445 2 F s
29 -4.166786 1 Lu px 85 -2.730262 1 Lu fxxx
88 -2.509105 1 Lu fxyy 90 -2.509105 1 Lu fxzz
Vector 72 Occ=0.000000D+00 E= 1.877935D+00
MO Center= -1.7D-01, -1.9D-09, -1.9D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 13.938324 1 Lu s 8 10.773623 1 Lu s
7 7.327759 1 Lu s 6 -7.258722 1 Lu s
47 -6.017017 1 Lu dxx 50 -5.989575 1 Lu dyy
52 -5.989575 1 Lu dzz 53 -5.939810 1 Lu dxx
56 -5.275797 1 Lu dyy 58 -5.275797 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 2.023633D+00
MO Center= 1.6D+00, -3.6D-11, -3.6D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.831129 2 F dyy 148 -0.831129 2 F dzz
108 0.777819 1 Lu gxxyy 110 -0.777819 1 Lu gxxzz
98 -0.263503 1 Lu fxyy 100 0.263503 1 Lu fxzz
115 -0.114961 1 Lu gyyyy 119 0.114961 1 Lu gzzzz
56 -0.081507 1 Lu dyy 58 0.081507 1 Lu dzz
Vector 74 Occ=0.000000D+00 E= 2.023743D+00
MO Center= 1.6D+00, -1.0D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.662181 2 F dyz 109 1.556803 1 Lu gxxyz
99 -0.526812 1 Lu fxyz 116 -0.230076 1 Lu gyyyz
118 -0.230076 1 Lu gyzzz 57 -0.162881 1 Lu dyz
69 0.157613 1 Lu fxyz 89 -0.120026 1 Lu fxyz
51 0.065967 1 Lu dyz 79 0.063878 1 Lu fxyz
Vector 75 Occ=0.000000D+00 E= 2.112630D+00
MO Center= 8.7D-01, 4.9D-11, 3.9D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.480596 1 Lu gxxxy 107 -1.409464 1 Lu gxxxz
144 -1.015396 2 F dxy 145 0.966614 2 F dxz
96 -0.747945 1 Lu fxxy 97 0.712012 1 Lu fxxz
54 -0.589315 1 Lu dxy 55 0.561002 1 Lu dxz
111 -0.527428 1 Lu gxyyy 113 -0.527997 1 Lu gxyzz
Vector 76 Occ=0.000000D+00 E= 2.112630D+00
MO Center= 8.7D-01, 2.4D-10, 2.5D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.480596 1 Lu gxxxz 106 1.409464 1 Lu gxxxy
145 -1.015396 2 F dxz 144 -0.966614 2 F dxy
97 -0.747945 1 Lu fxxz 96 -0.712012 1 Lu fxxy
55 -0.589315 1 Lu dxz 54 -0.561002 1 Lu dxy
112 -0.527997 1 Lu gxyyz 114 -0.527428 1 Lu gxzzz
Vector 77 Occ=0.000000D+00 E= 2.475301D+00
MO Center= 3.9D-01, 2.1D-10, 2.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -3.505588 1 Lu px 8 3.205071 1 Lu s
95 2.935687 1 Lu fxxx 9 2.717481 1 Lu s
26 -2.712748 1 Lu px 108 2.317843 1 Lu gxxyy
110 2.317843 1 Lu gxxzz 88 2.077709 1 Lu fxyy
90 2.077709 1 Lu fxzz 7 1.918157 1 Lu s
Vector 78 Occ=0.000000D+00 E= 2.531337D+00
MO Center= -1.1D-01, 3.2D-10, 3.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.410181 1 Lu gyyzz 115 -0.752948 1 Lu gyyyy
119 -0.752948 1 Lu gzzzz 8 0.219238 1 Lu s
7 -0.216858 1 Lu s 6 0.049698 1 Lu s
47 -0.030151 1 Lu dxx 50 -0.029887 1 Lu dyy
52 -0.029887 1 Lu dzz 108 -0.028652 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.531369D+00
MO Center= -1.1D-01, 3.3D-10, 3.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.534947D+00
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.618793 1 Lu gxyyz 113 -4.247547 1 Lu gxyzz
114 -1.539598 1 Lu gxzzz 111 1.415849 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.534947D+00
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.618793 1 Lu gxyzz 112 4.247547 1 Lu gxyyz
111 -1.539598 1 Lu gxyyy 114 -1.415849 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.585142D+00
MO Center= 2.8D-02, 9.6D-11, 9.8D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.603894 1 Lu gxxyz 116 -1.024664 1 Lu gyyyz
118 -1.024664 1 Lu gyzzz 147 -0.479287 2 F dyz
99 0.095473 1 Lu fxyz 89 0.088342 1 Lu fxyz
51 -0.075302 1 Lu dyz 69 -0.052601 1 Lu fxyz
79 -0.028873 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.585359D+00
MO Center= 2.8D-02, 5.3D-11, 5.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.302392 1 Lu gxxyy 110 -3.302392 1 Lu gxxzz
115 -0.512038 1 Lu gyyyy 119 0.512038 1 Lu gzzzz
146 -0.239501 2 F dyy 148 0.239501 2 F dzz
98 0.047809 1 Lu fxyy 100 -0.047809 1 Lu fxzz
88 0.043987 1 Lu fxyy 90 -0.043987 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.915789D+00
MO Center= 4.4D-01, 5.8D-10, 5.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.302051 1 Lu gxyyz 114 2.302191 1 Lu gxzzz
111 2.282193 1 Lu gxyyy 113 2.282054 1 Lu gxyzz
107 -1.118738 1 Lu gxxxz 106 -1.109020 1 Lu gxxxy
55 -0.936788 1 Lu dxz 54 -0.928651 1 Lu dxy
145 -0.777025 2 F dxz 144 -0.770275 2 F dxy
Vector 85 Occ=0.000000D+00 E= 2.915789D+00
MO Center= 4.4D-01, 1.6D-10, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.302191 1 Lu gxyyy 113 2.302051 1 Lu gxyzz
112 -2.282054 1 Lu gxyyz 114 -2.282193 1 Lu gxzzz
106 -1.118738 1 Lu gxxxy 107 1.109020 1 Lu gxxxz
54 -0.936788 1 Lu dxy 55 0.928651 1 Lu dxz
144 -0.777025 2 F dxy 145 0.770275 2 F dxz
Vector 86 Occ=0.000000D+00 E= 2.955450D+00
MO Center= 5.2D-03, -6.2D-11, -6.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.958235 1 Lu gxxyy 110 2.958235 1 Lu gxxzz
23 2.672285 1 Lu px 53 -2.537853 1 Lu dxx
117 -2.414013 1 Lu gyyzz 129 1.903141 2 F s
47 -1.617649 1 Lu dxx 105 1.331231 1 Lu gxxxx
85 -1.232147 1 Lu fxxx 115 -1.207305 1 Lu gyyyy
Vector 87 Occ=0.000000D+00 E= 2.990321D+00
MO Center= -1.1D-01, -4.2D-10, -4.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.379811 1 Lu gyyyz 118 4.379811 1 Lu gyzzz
109 4.276684 1 Lu gxxyz 51 -3.794868 1 Lu dyz
57 -2.691564 1 Lu dyz 39 0.709329 1 Lu dyz
63 0.578760 1 Lu dyz 45 0.182487 1 Lu dyz
147 0.055730 2 F dyz 89 -0.028029 1 Lu fxyz
Vector 88 Occ=0.000000D+00 E= 2.990674D+00
MO Center= -1.1D-01, 4.9D-11, 3.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.189996 1 Lu gyyyy 119 -2.189996 1 Lu gzzzz
108 2.138025 1 Lu gxxyy 110 -2.138025 1 Lu gxxzz
50 -1.897215 1 Lu dyy 52 1.897215 1 Lu dzz
56 -1.346044 1 Lu dyy 58 1.346044 1 Lu dzz
38 0.354646 1 Lu dyy 40 -0.354646 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 3.009990D+00
MO Center= -4.6D-02, -3.2D-10, -3.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.354837 1 Lu gxxxz 106 3.329888 1 Lu gxxxy
112 2.754224 1 Lu gxyyz 114 2.754212 1 Lu gxzzz
111 2.733730 1 Lu gxyyy 113 2.733742 1 Lu gxyzz
49 -2.627916 1 Lu dxz 48 -2.608373 1 Lu dxy
55 -1.807031 1 Lu dxz 54 -1.793593 1 Lu dxy
Vector 90 Occ=0.000000D+00 E= 3.009990D+00
MO Center= -4.6D-02, 3.4D-11, 4.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.354837 1 Lu gxxxy 107 -3.329888 1 Lu gxxxz
111 2.754212 1 Lu gxyyy 113 2.754224 1 Lu gxyzz
112 -2.733742 1 Lu gxyyz 114 -2.733730 1 Lu gxzzz
48 -2.627916 1 Lu dxy 49 2.608373 1 Lu dxz
54 -1.807031 1 Lu dxy 55 1.793593 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.519985D+00
MO Center= -1.2D-01, 1.9D-09, 1.9D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.681825 1 Lu pz 24 13.273202 1 Lu py
28 9.000395 1 Lu pz 27 8.731589 1 Lu py
102 -7.253472 1 Lu fyyz 104 -7.252575 1 Lu fzzz
97 -7.196008 1 Lu fxxz 87 -7.154626 1 Lu fxxz
92 -7.034368 1 Lu fyyz 94 -7.036279 1 Lu fzzz
Vector 92 Occ=0.000000D+00 E= 3.519985D+00
MO Center= -1.2D-01, 4.6D-11, 7.4D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.681825 1 Lu py 25 -13.273202 1 Lu pz
27 9.000395 1 Lu py 28 -8.731589 1 Lu pz
101 -7.252575 1 Lu fyyy 103 -7.253472 1 Lu fyzz
96 -7.196008 1 Lu fxxy 86 -7.154626 1 Lu fxxy
91 -7.036279 1 Lu fyyy 93 -7.034368 1 Lu fyzz
Vector 93 Occ=0.000000D+00 E= 3.574543D+00
MO Center= -1.1D-01, -8.9D-10, -8.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.851313 1 Lu px 26 13.293790 1 Lu px
98 -10.383453 1 Lu fxyy 100 -10.383453 1 Lu fxzz
95 -10.148841 1 Lu fxxx 88 -9.849864 1 Lu fxyy
90 -9.849864 1 Lu fxzz 85 -9.781440 1 Lu fxxx
75 -3.196728 1 Lu fxxx 78 -3.181778 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.617337D+00
MO Center= 8.0D-01, 1.6D-09, 1.6D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.507772 2 F s 23 3.561057 1 Lu px
9 3.436369 1 Lu s 133 -3.159119 2 F s
95 -2.720851 1 Lu fxxx 105 -2.049816 1 Lu gxxxx
85 -2.036201 1 Lu fxxx 130 -1.765732 2 F px
98 -1.707126 1 Lu fxyy 100 -1.707126 1 Lu fxzz
Vector 95 Occ=0.000000D+00 E= 3.703191D+00
MO Center= -1.1D-01, -1.7D-10, -1.5D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.645796 1 Lu fyzz 92 1.857451 1 Lu fyyz
103 -1.342290 1 Lu fyzz 102 -0.942340 1 Lu fyyz
91 -0.874799 1 Lu fyyy 73 -0.804989 1 Lu fyzz
94 -0.614143 1 Lu fzzz 72 -0.565134 1 Lu fyyz
83 -0.561889 1 Lu fyzz 101 0.453956 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.703191D+00
MO Center= -1.1D-01, -2.3D-10, -2.6D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.645796 1 Lu fyyz 93 -1.857451 1 Lu fyzz
102 -1.342290 1 Lu fyyz 103 0.942339 1 Lu fyzz
94 -0.874799 1 Lu fzzz 72 -0.804989 1 Lu fyyz
91 0.614143 1 Lu fyyy 73 0.565134 1 Lu fyzz
82 -0.561889 1 Lu fyyz 104 0.453956 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.718014D+00
MO Center= -1.1D-01, -3.8D-10, -3.7D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.265246 1 Lu fxyz 99 -2.706844 1 Lu fxyz
69 -1.605739 1 Lu fxyz 79 -1.116596 1 Lu fxyz
147 0.136280 2 F dyz 109 -0.060099 1 Lu gxxyz
116 0.040302 1 Lu gyyyz 118 0.040302 1 Lu gyzzz
57 -0.025163 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.718156D+00
MO Center= -1.1D-01, 4.8D-11, 5.0D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.632604 1 Lu fxyy 90 -2.632604 1 Lu fxzz
98 -1.353499 1 Lu fxyy 100 1.353499 1 Lu fxzz
68 -0.802878 1 Lu fxyy 70 0.802878 1 Lu fxzz
78 -0.558247 1 Lu fxyy 80 0.558247 1 Lu fxzz
146 0.068131 2 F dyy 148 -0.068131 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.874655D+00
MO Center= -6.4D-02, -1.5D-09, -1.5D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.095124 1 Lu fxxy 87 2.088867 1 Lu fxxz
96 -1.726369 1 Lu fxxy 97 -1.721214 1 Lu fxxz
91 -0.882104 1 Lu fyyy 92 -0.878680 1 Lu fyyz
93 -0.881312 1 Lu fyzz 94 -0.879470 1 Lu fzzz
66 -0.697749 1 Lu fxxy 67 -0.695666 1 Lu fxxz
Vector 100 Occ=0.000000D+00 E= 3.874655D+00
MO Center= -6.4D-02, -1.3D-11, -3.9D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.088867 1 Lu fxxy 87 -2.095124 1 Lu fxxz
96 -1.721214 1 Lu fxxy 97 1.726369 1 Lu fxxz
91 -0.879470 1 Lu fyyy 92 0.881312 1 Lu fyyz
93 -0.878680 1 Lu fyzz 94 0.882104 1 Lu fzzz
66 -0.695666 1 Lu fxxy 67 0.697749 1 Lu fxxz
Vector 101 Occ=0.000000D+00 E= 4.156077D+00
MO Center= 1.5D+00, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.900079 2 F s 133 -5.009965 2 F s
8 -4.287359 1 Lu s 7 -2.931068 1 Lu s
26 -2.760074 1 Lu px 6 2.506970 1 Lu s
29 2.228935 1 Lu px 146 -2.233500 2 F dyy
148 -2.233500 2 F dzz 50 2.221650 1 Lu dyy
Vector 102 Occ=0.000000D+00 E= 4.202396D+00
MO Center= -6.0D-03, 7.4D-12, 1.0D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 20.773552 1 Lu s 7 14.388158 1 Lu s
6 -12.199334 1 Lu s 50 -10.062000 1 Lu dyy
52 -10.062000 1 Lu dzz 47 -9.731682 1 Lu dxx
9 6.408290 1 Lu s 41 -4.895550 1 Lu dxx
44 -4.916407 1 Lu dyy 46 -4.916407 1 Lu dzz
Vector 103 Occ=0.000000D+00 E= 4.305424D+00
MO Center= 3.1D-01, -7.9D-10, -7.8D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 23.513892 1 Lu s 7 16.629935 1 Lu s
6 -13.923474 1 Lu s 47 -11.697468 1 Lu dxx
50 -11.093545 1 Lu dyy 52 -11.093545 1 Lu dzz
9 6.972760 1 Lu s 41 -5.636770 1 Lu dxx
44 -5.592838 1 Lu dyy 46 -5.592838 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.454262D+00
MO Center= 1.8D+00, 2.9D-11, 3.6D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.092172 2 F pz 127 1.061653 2 F py
124 0.902774 2 F pz 123 -0.877547 2 F py
132 0.691689 2 F pz 131 -0.672361 2 F py
25 0.535557 1 Lu pz 24 -0.520591 1 Lu py
22 0.418766 1 Lu pz 21 -0.407064 1 Lu py
Vector 105 Occ=0.000000D+00 E= 6.454262D+00
MO Center= 1.8D+00, 3.3D-10, 3.2D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.092172 2 F py 128 1.061653 2 F pz
123 -0.902774 2 F py 124 -0.877547 2 F pz
131 -0.691689 2 F py 132 -0.672361 2 F pz
24 -0.535557 1 Lu py 25 -0.520591 1 Lu pz
21 -0.418766 1 Lu py 22 -0.407064 1 Lu pz
Vector 106 Occ=0.000000D+00 E= 6.615133D+00
MO Center= 1.3D+00, 1.8D-09, 1.8D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 9.665788 1 Lu px 88 -6.393143 1 Lu fxyy
90 -6.393143 1 Lu fxzz 85 -5.994109 1 Lu fxxx
20 4.716528 1 Lu px 26 4.242388 1 Lu px
95 -3.842597 1 Lu fxxx 98 -3.311430 1 Lu fxyy
100 -3.311430 1 Lu fxzz 75 -2.401595 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 7.004983D+00
MO Center= -1.0D-01, 1.9D-09, 2.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 18.990762 1 Lu pz 24 18.888789 1 Lu py
87 -12.432638 1 Lu fxxz 92 -12.436276 1 Lu fyyz
94 -12.436266 1 Lu fzzz 86 -12.365880 1 Lu fxxy
91 -12.369489 1 Lu fyyy 93 -12.369498 1 Lu fyzz
22 10.233823 1 Lu pz 21 10.178872 1 Lu py
Vector 108 Occ=0.000000D+00 E= 7.004983D+00
MO Center= -1.0D-01, 6.3D-10, 6.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 18.990762 1 Lu py 25 -18.888789 1 Lu pz
86 -12.432638 1 Lu fxxy 91 -12.436266 1 Lu fyyy
93 -12.436276 1 Lu fyzz 87 12.365880 1 Lu fxxz
92 12.369498 1 Lu fyyz 94 12.369489 1 Lu fzzz
21 10.233823 1 Lu py 22 -10.178872 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 7.107834D+00
MO Center= -8.1D-02, 3.9D-09, 3.9D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.378482 1 Lu px 85 -16.707173 1 Lu fxxx
88 -16.561450 1 Lu fxyy 90 -16.561450 1 Lu fxzz
20 13.518647 1 Lu px 26 9.103336 1 Lu px
98 -8.508623 1 Lu fxyy 100 -8.508623 1 Lu fxzz
95 -8.206020 1 Lu fxxx 75 -6.423214 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.199118D+00
MO Center= -1.1D-01, -4.0D-09, -3.9D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.609267 1 Lu dyz 45 -4.778209 1 Lu dyz
109 -4.780120 1 Lu gxxyz 116 -4.796908 1 Lu gyyyz
118 -4.796908 1 Lu gyzzz 57 1.729573 1 Lu dyz
39 1.541714 1 Lu dyz 63 -0.330346 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 7.199395D+00
MO Center= -1.1D-01, -3.6D-10, -6.1D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.804713 1 Lu dyy 52 -3.804713 1 Lu dzz
44 -2.389110 1 Lu dyy 46 2.389110 1 Lu dzz
108 -2.390101 1 Lu gxxyy 110 2.390101 1 Lu gxxzz
115 -2.398560 1 Lu gyyyy 119 2.398560 1 Lu gzzzz
56 0.864854 1 Lu dyy 58 -0.864854 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.222962D+00
MO Center= -1.2D-01, -4.0D-09, -3.9D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.404550 1 Lu dxy 49 5.350446 1 Lu dxz
111 -3.431009 1 Lu gxyyy 113 -3.431063 1 Lu gxyzz
106 -3.411644 1 Lu gxxxy 42 -3.388167 1 Lu dxy
112 -3.396715 1 Lu gxyyz 114 -3.396662 1 Lu gxzzz
107 -3.377491 1 Lu gxxxz 43 -3.354248 1 Lu dxz
Vector 113 Occ=0.000000D+00 E= 7.222962D+00
MO Center= -1.2D-01, 5.7D-10, 4.5D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.404550 1 Lu dxz 48 5.350446 1 Lu dxy
112 3.431063 1 Lu gxyyz 114 3.431009 1 Lu gxzzz
107 3.411644 1 Lu gxxxz 43 3.388167 1 Lu dxz
111 -3.396662 1 Lu gxyyy 113 -3.396715 1 Lu gxyzz
106 -3.377491 1 Lu gxxxy 42 -3.354248 1 Lu dxy
Vector 114 Occ=0.000000D+00 E= 7.556462D+00
MO Center= 1.9D-01, 2.2D-09, 2.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.725531 1 Lu dxx 105 -3.271372 1 Lu gxxxx
41 -2.640008 1 Lu dxx 117 2.563909 1 Lu gyyzz
50 -1.960517 1 Lu dyy 52 -1.960517 1 Lu dzz
44 1.311207 1 Lu dyy 46 1.311207 1 Lu dzz
115 1.281976 1 Lu gyyyy 119 1.281976 1 Lu gzzzz
Vector 115 Occ=0.000000D+00 E= 8.854403D+00
MO Center= -1.1D-01, -2.4D-10, -2.5D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.086249 1 Lu s 7 37.450823 1 Lu s
6 -31.197163 1 Lu s 47 -20.682285 1 Lu dxx
50 -20.287194 1 Lu dyy 52 -20.287194 1 Lu dzz
44 -14.612320 1 Lu dyy 46 -14.612320 1 Lu dzz
41 -14.418327 1 Lu dxx 9 6.779030 1 Lu s
Vector 116 Occ=0.000000D+00 E= 9.058755D+00
MO Center= 1.7D+00, -1.6D-13, -1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974684 2 F dyy 142 -0.974684 2 F dzz
146 -0.452638 2 F dyy 148 0.452638 2 F dzz
98 0.076916 1 Lu fxyy 100 -0.076916 1 Lu fxzz
78 -0.074821 1 Lu fxyy 80 0.074821 1 Lu fxzz
108 0.072751 1 Lu gxxyy 110 -0.072751 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 9.058795D+00
MO Center= 1.7D+00, -2.1D-13, -2.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949367 2 F dyz 147 -0.905291 2 F dyz
99 0.153826 1 Lu fxyz 79 -0.149657 1 Lu fxyz
109 0.145545 1 Lu gxxyz 69 0.112152 1 Lu fxyz
116 -0.099534 1 Lu gyyyz 118 -0.099534 1 Lu gyzzz
57 0.070554 1 Lu dyz 51 0.056218 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.260024D+00
MO Center= 1.7D+00, 1.1D-11, 1.2D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.413137 2 F dxz 138 1.375141 2 F dxy
145 -0.775870 2 F dxz 144 -0.755009 2 F dxy
107 -0.288092 1 Lu gxxxz 106 -0.280346 1 Lu gxxxy
28 -0.218495 1 Lu pz 27 -0.212620 1 Lu py
97 -0.201730 1 Lu fxxz 96 -0.196306 1 Lu fxxy
Vector 119 Occ=0.000000D+00 E= 9.260024D+00
MO Center= 1.7D+00, 6.6D-13, 6.5D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.413137 2 F dxy 139 -1.375141 2 F dxz
144 -0.775870 2 F dxy 145 0.755009 2 F dxz
106 -0.288092 1 Lu gxxxy 107 0.280346 1 Lu gxxxz
27 -0.218495 1 Lu py 28 0.212620 1 Lu pz
96 -0.201730 1 Lu fxxy 97 0.196306 1 Lu fxxz
Vector 120 Occ=0.000000D+00 E= 9.831555D+00
MO Center= 1.7D+00, -4.2D-13, 7.3D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.596826 1 Lu s 7 2.515719 1 Lu s
6 -2.161873 1 Lu s 129 2.117113 2 F s
50 -1.617456 1 Lu dyy 52 -1.617456 1 Lu dzz
26 -1.529710 1 Lu px 20 -1.466405 1 Lu px
85 1.249995 1 Lu fxxx 130 -1.255388 2 F px
Vector 121 Occ=0.000000D+00 E= 1.089419D+01
MO Center= -1.1D-01, -1.7D-10, -2.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.208311 1 Lu fyyz 92 -2.231121 1 Lu fyyz
83 -2.123054 1 Lu fyzz 72 -1.722231 1 Lu fyyz
93 1.476412 1 Lu fyzz 73 1.139662 1 Lu fyzz
84 -1.069857 1 Lu fzzz 94 0.742968 1 Lu fzzz
81 0.707963 1 Lu fyyy 102 0.706034 1 Lu fyyz
Vector 122 Occ=0.000000D+00 E= 1.089419D+01
MO Center= -1.1D-01, -1.3D-10, -1.2D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.208311 1 Lu fyzz 93 -2.231121 1 Lu fyzz
82 2.123054 1 Lu fyyz 73 -1.722231 1 Lu fyzz
92 -1.476412 1 Lu fyyz 72 -1.139662 1 Lu fyyz
81 -1.069857 1 Lu fyyy 91 0.742968 1 Lu fyyy
84 -0.707963 1 Lu fzzz 103 0.706034 1 Lu fyzz
Vector 123 Occ=0.000000D+00 E= 1.090659D+01
MO Center= -1.1D-01, -3.5D-10, -3.5D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.284658 1 Lu fxyz 89 -4.381798 1 Lu fxyz
69 -3.369063 1 Lu fxyz 99 1.399606 1 Lu fxyz
147 -0.070021 2 F dyz 141 0.068271 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.090670D+01
MO Center= -1.1D-01, -1.6D-10, -1.7D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142337 1 Lu fxyy 80 -3.142337 1 Lu fxzz
88 -2.190942 1 Lu fxyy 90 2.190942 1 Lu fxzz
68 -1.684521 1 Lu fxyy 70 1.684521 1 Lu fxzz
98 0.699830 1 Lu fxyy 100 -0.699830 1 Lu fxzz
146 -0.035009 2 F dyy 148 0.035009 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.098502D+01
MO Center= -1.1D-01, -2.1D-10, -2.1D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.883643 1 Lu fxxz 76 2.837915 1 Lu fxxy
87 -2.011180 1 Lu fxxz 86 -1.979287 1 Lu fxxy
67 -1.511315 1 Lu fxxz 66 -1.487349 1 Lu fxxy
97 0.768076 1 Lu fxxz 96 0.755896 1 Lu fxxy
82 -0.683334 1 Lu fyyz 84 -0.683661 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.098502D+01
MO Center= -1.1D-01, -4.2D-11, -4.9D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.883643 1 Lu fxxy 77 -2.837915 1 Lu fxxz
86 -2.011180 1 Lu fxxy 87 1.979287 1 Lu fxxz
66 -1.511315 1 Lu fxxy 67 1.487349 1 Lu fxxz
96 0.768076 1 Lu fxxy 97 -0.755896 1 Lu fxxz
81 -0.683661 1 Lu fyyy 83 -0.683334 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.116864D+01
MO Center= -1.2D-01, -3.2D-10, -3.3D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.409795 1 Lu fxyy 80 2.409795 1 Lu fxzz
88 -2.135176 1 Lu fxyy 90 -2.135176 1 Lu fxzz
75 -1.778358 1 Lu fxxx 68 -1.307297 1 Lu fxyy
70 -1.307297 1 Lu fxzz 98 1.212811 1 Lu fxyy
100 1.212811 1 Lu fxzz 85 1.141191 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.350923D+01
MO Center= -1.1D-01, -5.4D-10, -5.8D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.668671 1 Lu pz 21 22.359738 1 Lu py
25 17.111416 1 Lu pz 24 16.165115 1 Lu py
87 -14.040830 1 Lu fxxz 92 -14.033650 1 Lu fyyz
94 -14.033758 1 Lu fzzz 86 -13.264339 1 Lu fxxy
91 -13.257659 1 Lu fyyy 93 -13.257557 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.350923D+01
MO Center= -1.1D-01, 2.2D-12, 2.2D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.668671 1 Lu py 22 -22.359738 1 Lu pz
24 17.111416 1 Lu py 25 -16.165115 1 Lu pz
86 -14.040830 1 Lu fxxy 91 -14.033758 1 Lu fyyy
93 -14.033650 1 Lu fyzz 87 13.264339 1 Lu fxxz
92 13.257557 1 Lu fyyz 94 13.257659 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.356846D+01
MO Center= -1.2D-01, 1.2D-10, 1.2D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.684324 1 Lu px 23 23.865910 1 Lu px
85 -19.568428 1 Lu fxxx 88 -19.506072 1 Lu fxyy
90 -19.506072 1 Lu fxzz 75 -14.030943 1 Lu fxxx
78 -14.073053 1 Lu fxyy 80 -14.073053 1 Lu fxzz
17 -10.993754 1 Lu px 26 6.554345 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.031862D+01
MO Center= -1.2D-01, 4.5D-10, 4.6D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.405967 1 Lu s 7 32.119709 1 Lu s
41 -15.228395 1 Lu dxx 44 -15.248914 1 Lu dyy
46 -15.248914 1 Lu dzz 47 -15.128546 1 Lu dxx
50 -15.081455 1 Lu dyy 52 -15.081455 1 Lu dzz
6 -12.483609 1 Lu s 5 -11.176194 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.299966D+01
MO Center= 1.7D+00, 2.0D-12, 2.0D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.441632 2 F s 129 5.939023 2 F s
133 -3.597932 2 F s 137 -3.376173 2 F dxx
140 -3.375904 2 F dyy 142 -3.375904 2 F dzz
143 -2.811231 2 F dxx 146 -2.808796 2 F dyy
148 -2.808796 2 F dzz 121 -2.132209 2 F s
Vector 133 Occ=0.000000D+00 E= 2.528088D+01
MO Center= -1.1D-01, -9.9D-12, -1.0D-11, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.223222 1 Lu py 22 -23.362421 1 Lu pz
24 11.632080 1 Lu py 76 -11.278496 1 Lu fxxy
81 -11.279044 1 Lu fyyy 83 -11.279060 1 Lu fyzz
25 -11.218720 1 Lu pz 77 10.877701 1 Lu fxxz
82 10.878245 1 Lu fyyz 84 10.878230 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.528088D+01
MO Center= -1.1D-01, -2.6D-10, -2.7D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.223222 1 Lu pz 21 23.362421 1 Lu py
25 11.632080 1 Lu pz 77 -11.278496 1 Lu fxxz
82 -11.279060 1 Lu fyyz 84 -11.279044 1 Lu fzzz
24 11.218720 1 Lu py 76 -10.877701 1 Lu fxxy
81 -10.878230 1 Lu fyyy 83 -10.878245 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.532162D+01
MO Center= -1.1D-01, 9.8D-11, 9.8D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.884015 1 Lu px 23 16.446911 1 Lu px
75 -15.769258 1 Lu fxxx 78 -15.787528 1 Lu fxyy
80 -15.787528 1 Lu fxzz 85 -15.072554 1 Lu fxxx
88 -15.040593 1 Lu fxyy 90 -15.040593 1 Lu fxzz
26 4.257264 1 Lu px 98 -4.196249 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.460484D+01
MO Center= -1.1D-01, -9.5D-10, -9.8D-10, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.000424 1 Lu pz 21 22.217658 1 Lu py
77 -13.529514 1 Lu fxxz 82 -13.529227 1 Lu fyyz
84 -13.529224 1 Lu fzzz 76 -13.069068 1 Lu fxxy
81 -13.068788 1 Lu fyyy 83 -13.068791 1 Lu fyzz
19 12.778205 1 Lu pz 18 12.343329 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.460484D+01
MO Center= -1.1D-01, 1.4D-12, -8.5D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.000424 1 Lu py 22 -22.217658 1 Lu pz
76 -13.529514 1 Lu fxxy 81 -13.529224 1 Lu fyyy
83 -13.529227 1 Lu fyzz 77 13.069068 1 Lu fxxz
82 13.068791 1 Lu fyyz 84 13.068788 1 Lu fzzz
18 12.778205 1 Lu py 19 -12.343329 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.466374D+01
MO Center= -1.1D-01, -8.8D-11, -8.8D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.180987 1 Lu px 75 -18.909811 1 Lu fxxx
78 -18.916650 1 Lu fxyy 80 -18.916650 1 Lu fxzz
17 17.714150 1 Lu px 65 -17.100517 1 Lu fxxx
68 -17.098875 1 Lu fxyy 70 -17.098875 1 Lu fxzz
23 13.901551 1 Lu px 85 -13.127464 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.115986D+01
MO Center= -1.1D-01, 1.4D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.300749 1 Lu s 35 -8.061278 1 Lu dxx
38 -8.061173 1 Lu dyy 40 -8.061173 1 Lu dzz
8 3.424546 1 Lu s 5 2.681636 1 Lu s
2 -2.312286 1 Lu s 7 2.272454 1 Lu s
3 2.080039 1 Lu s 41 -1.834831 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.506365D+01
MO Center= 1.7D+00, -2.6D-14, -3.7D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.169137 2 F s 129 5.018070 2 F s
121 -4.202494 2 F s 133 -3.274186 2 F s
120 2.760923 2 F s 143 -2.152493 2 F dxx
146 -2.144857 2 F dyy 148 -2.144857 2 F dzz
137 -2.087871 2 F dxx 140 -2.088785 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.034887D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.983773 1 Lu s 3 -11.333600 1 Lu s
7 10.730176 1 Lu s 5 -9.129828 1 Lu s
4 8.413605 1 Lu s 6 -7.588084 1 Lu s
2 6.420216 1 Lu s 41 -4.960520 1 Lu dxx
44 -4.967102 1 Lu dyy 46 -4.967102 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.266528D+02
MO Center= -1.1D-01, 2.3D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.509701 1 Lu pz 21 9.234816 1 Lu py
16 5.197463 1 Lu pz 15 5.047226 1 Lu py
25 4.104329 1 Lu pz 77 -4.077912 1 Lu fxxz
82 -4.077729 1 Lu fyyz 84 -4.077728 1 Lu fzzz
24 3.985690 1 Lu py 76 -3.960037 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.266528D+02
MO Center= -1.1D-01, 5.9D-13, 2.6D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.509701 1 Lu py 22 -9.234816 1 Lu pz
15 5.197463 1 Lu py 16 -5.047226 1 Lu pz
24 4.104329 1 Lu py 76 -4.077912 1 Lu fxxy
81 -4.077728 1 Lu fyyy 83 -4.077729 1 Lu fyzz
25 -3.985690 1 Lu pz 77 3.960037 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.266711D+02
MO Center= -1.1D-01, -1.1D-10, -1.1D-10, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.360618 1 Lu px 14 7.241375 1 Lu px
23 5.824333 1 Lu px 75 -5.738318 1 Lu fxxx
78 -5.741307 1 Lu fxyy 80 -5.741307 1 Lu fxzz
85 -5.437443 1 Lu fxxx 88 -5.430063 1 Lu fxyy
90 -5.430063 1 Lu fxzz 11 4.675326 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.542827D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.313818 1 Lu s 3 18.950590 1 Lu s
35 -18.180263 1 Lu dxx 38 -18.180119 1 Lu dyy
40 -18.180119 1 Lu dzz 2 -14.813079 1 Lu s
4 -8.170576 1 Lu s 5 7.901576 1 Lu s
8 6.247655 1 Lu s 7 3.550594 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.389506D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.189689 1 Lu s 35 -86.264733 1 Lu dxx
38 -86.261328 1 Lu dyy 40 -86.261328 1 Lu dzz
8 60.615632 1 Lu s 7 41.491124 1 Lu s
2 -34.741602 1 Lu s 3 32.216622 1 Lu s
41 -27.930572 1 Lu dxx 44 -27.948655 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.728107D+02
MO Center= -1.2D-01, -3.0D-11, -3.1D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.323835 1 Lu s 35 -66.638408 1 Lu dxx
38 -66.635288 1 Lu dyy 40 -66.635288 1 Lu dzz
8 52.294064 1 Lu s 7 36.646504 1 Lu s
41 -23.699894 1 Lu dxx 44 -23.716480 1 Lu dyy
46 -23.716480 1 Lu dzz 47 -16.134925 1 Lu dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.523627D+01
MO Center= 1.8D+00, -1.4D-13, -7.5D-14, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.550063 2 F s 121 0.467611 2 F s
Vector 2 Occ=1.000000D+00 E=-1.931819D+01
MO Center= -1.1D-01, -1.7D-09, -1.8D-09, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.020219 1 Lu s 5 -1.001490 1 Lu s
3 -0.598874 1 Lu s 6 -0.447368 1 Lu s
2 0.207772 1 Lu s 8 0.052875 1 Lu s
Vector 3 Occ=1.000000D+00 E=-1.273007D+01
MO Center= -1.1D-01, -1.1D-10, -1.2D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.333055 1 Lu py 16 -0.324255 1 Lu pz
18 -0.269786 1 Lu py 19 0.262658 1 Lu pz
12 0.205366 1 Lu py 13 -0.199940 1 Lu pz
Vector 4 Occ=1.000000D+00 E=-1.273007D+01
MO Center= -1.1D-01, 1.5D-09, 1.5D-09, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.333055 1 Lu pz 15 0.324255 1 Lu py
19 -0.269786 1 Lu pz 18 -0.262658 1 Lu py
13 0.205366 1 Lu pz 12 0.199940 1 Lu py
Vector 5 Occ=1.000000D+00 E=-1.272444D+01
MO Center= -1.1D-01, -4.1D-10, -4.1D-10, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.465088 1 Lu px 17 -0.376366 1 Lu px
11 0.286723 1 Lu px 20 0.030750 1 Lu px
Vector 6 Occ=1.000000D+00 E=-6.048101D+00
MO Center= -1.1D-01, 1.9D-10, 1.9D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.445923 1 Lu dyz 45 0.399995 1 Lu dyz
51 0.090249 1 Lu dyz 109 -0.026281 1 Lu gxxyz
116 -0.025765 1 Lu gyyyz 118 -0.025765 1 Lu gyzzz
Vector 7 Occ=1.000000D+00 E=-6.048097D+00
MO Center= -1.1D-01, -1.6D-10, -1.7D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.722961 1 Lu dyy 40 -0.722961 1 Lu dzz
44 0.199998 1 Lu dyy 46 -0.199998 1 Lu dzz
50 0.045124 1 Lu dyy 52 -0.045124 1 Lu dzz
Vector 8 Occ=1.000000D+00 E=-6.044497D+00
MO Center= -1.1D-01, -3.2D-11, -2.7D-11, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.025683 1 Lu dxz 36 1.019765 1 Lu dxy
43 -0.283196 1 Lu dxz 42 0.281562 1 Lu dxy
49 -0.064177 1 Lu dxz 48 0.063807 1 Lu dxy
Vector 9 Occ=1.000000D+00 E=-6.044497D+00
MO Center= -1.1D-01, -1.9D-10, -1.8D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.025683 1 Lu dxy 37 1.019765 1 Lu dxz
42 0.283196 1 Lu dxy 43 0.281562 1 Lu dxz
48 0.064177 1 Lu dxy 49 0.063807 1 Lu dxz
Vector 10 Occ=1.000000D+00 E=-6.043158D+00
MO Center= -1.1D-01, -1.6D-10, -1.6D-10, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.835395 1 Lu dxx 38 -0.417586 1 Lu dyy
40 -0.417586 1 Lu dzz 41 0.231084 1 Lu dxx
44 -0.113941 1 Lu dyy 46 -0.113941 1 Lu dzz
47 0.054714 1 Lu dxx
Vector 11 Occ=1.000000D+00 E=-2.625672D+00
MO Center= -1.1D-01, 1.2D-09, 1.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.776886 1 Lu s 8 -0.778995 1 Lu s
7 -0.617327 1 Lu s 4 -0.530873 1 Lu s
6 0.333043 1 Lu s 3 0.277077 1 Lu s
2 -0.086660 1 Lu s 117 0.043948 1 Lu gyyzz
108 0.041885 1 Lu gxxyy 110 0.041885 1 Lu gxxzz
Vector 12 Occ=1.000000D+00 E=-1.455814D+00
MO Center= 3.4D-01, -6.1D-11, -6.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.427234 1 Lu px 20 0.376679 1 Lu px
14 0.297965 1 Lu px 125 0.267542 2 F s
129 0.195173 2 F s 11 0.146823 1 Lu px
17 -0.093889 1 Lu px 121 -0.091001 2 F s
26 0.071971 1 Lu px 95 0.060603 1 Lu fxxx
Vector 13 Occ=1.000000D+00 E=-1.409567D+00
MO Center= -1.1D-01, -1.6D-09, -1.7D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.341689 1 Lu pz 24 0.336598 1 Lu py
22 0.312081 1 Lu pz 21 0.307431 1 Lu py
16 0.253954 1 Lu pz 15 0.250170 1 Lu py
13 0.125001 1 Lu pz 12 0.123138 1 Lu py
28 0.080202 1 Lu pz 27 0.079007 1 Lu py
Vector 14 Occ=1.000000D+00 E=-1.409567D+00
MO Center= -1.1D-01, -3.9D-11, -2.1D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.341689 1 Lu py 25 -0.336598 1 Lu pz
21 0.312081 1 Lu py 22 -0.307431 1 Lu pz
15 0.253954 1 Lu py 16 -0.250170 1 Lu pz
12 0.125001 1 Lu py 13 -0.123138 1 Lu pz
27 0.080202 1 Lu py 28 -0.079007 1 Lu pz
Vector 15 Occ=1.000000D+00 E=-1.262045D+00
MO Center= 1.2D+00, 1.7D-10, 1.7D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.508663 2 F s 129 0.414440 2 F s
23 -0.259913 1 Lu px 20 -0.229595 1 Lu px
14 -0.193430 1 Lu px 121 -0.171613 2 F s
120 -0.112177 2 F s 11 -0.094831 1 Lu px
26 -0.063510 1 Lu px 88 -0.062152 1 Lu fxyy
Vector 16 Occ=1.000000D+00 E=-7.316916D-01
MO Center= -1.1D-01, 4.7D-10, 4.8D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.217833 1 Lu fyzz 72 1.057407 1 Lu fyyz
83 0.560600 1 Lu fyzz 82 0.486752 1 Lu fyyz
71 -0.405938 1 Lu fyyy 93 0.399349 1 Lu fyzz
74 -0.352463 1 Lu fzzz 92 0.346743 1 Lu fyyz
81 -0.186850 1 Lu fyyy 84 -0.162236 1 Lu fzzz
Vector 17 Occ=1.000000D+00 E=-7.316916D-01
MO Center= -1.1D-01, 6.4D-10, 6.6D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.217833 1 Lu fyyz 73 -1.057407 1 Lu fyzz
82 0.560600 1 Lu fyyz 83 -0.486752 1 Lu fyzz
74 -0.405938 1 Lu fzzz 92 0.399349 1 Lu fyyz
71 0.352463 1 Lu fyyy 93 -0.346743 1 Lu fyzz
84 -0.186850 1 Lu fzzz 81 0.162236 1 Lu fyyy
Vector 18 Occ=1.000000D+00 E=-7.285028D-01
MO Center= -1.1D-01, -1.6D-09, -1.7D-09, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.634604 1 Lu fxyz 79 1.211659 1 Lu fxyz
89 0.863888 1 Lu fxyz 99 0.327962 1 Lu fxyz
Vector 19 Occ=1.000000D+00 E=-7.284917D-01
MO Center= -1.1D-01, 6.1D-10, 7.3D-10, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.317315 1 Lu fxyy 70 -1.317316 1 Lu fxzz
78 0.605838 1 Lu fxyy 80 -0.605838 1 Lu fxzz
88 0.431942 1 Lu fxyy 90 -0.431942 1 Lu fxzz
98 0.163920 1 Lu fxyy 100 -0.163920 1 Lu fxzz
Vector 20 Occ=1.000000D+00 E=-7.277705D-01
MO Center= -6.7D-02, 2.4D-09, 2.5D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.007004 1 Lu fxyy 70 1.007004 1 Lu fxzz
65 -0.671726 1 Lu fxxx 78 0.462807 1 Lu fxyy
80 0.462807 1 Lu fxzz 88 0.333806 1 Lu fxyy
90 0.333805 1 Lu fxzz 75 -0.308359 1 Lu fxxx
85 -0.218559 1 Lu fxxx 98 0.119441 1 Lu fxyy
Vector 21 Occ=1.000000D+00 E=-7.274131D-01
MO Center= -1.0D-01, -1.2D-09, -9.2D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.201141 1 Lu fxxy 67 -1.143900 1 Lu fxxz
76 0.550939 1 Lu fxxy 77 -0.524683 1 Lu fxxz
86 0.391347 1 Lu fxxy 87 -0.372697 1 Lu fxxz
71 -0.300410 1 Lu fyyy 73 -0.300389 1 Lu fyzz
72 0.286074 1 Lu fyyz 74 0.286093 1 Lu fzzz
Vector 22 Occ=1.000000D+00 E=-7.274131D-01
MO Center= -1.0D-01, -1.8D-10, -5.6D-10, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.201141 1 Lu fxxz 66 1.143900 1 Lu fxxy
77 0.550939 1 Lu fxxz 76 0.524683 1 Lu fxxy
87 0.391347 1 Lu fxxz 86 0.372697 1 Lu fxxy
72 -0.300388 1 Lu fyyz 74 -0.300410 1 Lu fzzz
71 -0.286093 1 Lu fyyy 73 -0.286073 1 Lu fyzz
Vector 23 Occ=1.000000D+00 E=-5.468656D-01
MO Center= 1.6D+00, 5.8D-10, 5.8D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.430475 2 F px 130 0.380577 2 F px
122 0.295574 2 F px 68 -0.165140 1 Lu fxyy
70 -0.165140 1 Lu fxzz 53 -0.113337 1 Lu dxx
65 0.109509 1 Lu fxxx 23 0.094034 1 Lu px
8 0.086095 1 Lu s 26 0.086320 1 Lu px
Vector 24 Occ=1.000000D+00 E=-5.321441D-01
MO Center= 1.7D+00, 4.2D-11, 4.0D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.308255 2 F py 128 -0.304859 2 F pz
131 0.287444 2 F py 132 -0.284277 2 F pz
123 0.212507 2 F py 124 -0.210166 2 F pz
66 -0.119723 1 Lu fxxy 67 0.118404 1 Lu fxxz
54 0.096458 1 Lu dxy 55 -0.095395 1 Lu dxz
Vector 25 Occ=1.000000D+00 E=-5.321441D-01
MO Center= 1.7D+00, -2.8D-10, -2.8D-10, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.308255 2 F pz 127 0.304859 2 F py
132 0.287444 2 F pz 131 0.284277 2 F py
124 0.212507 2 F pz 123 0.210166 2 F py
67 -0.119723 1 Lu fxxz 66 -0.118404 1 Lu fxxy
55 0.096458 1 Lu dxz 54 0.095395 1 Lu dxy
Vector 26 Occ=0.000000D+00 E=-1.160904D-01
MO Center= -3.2D-02, 3.6D-10, 4.2D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.550874 1 Lu s 8 -1.285287 1 Lu s
133 -0.989886 2 F s 7 -0.858480 1 Lu s
29 0.757715 1 Lu px 6 0.583771 1 Lu s
26 -0.508097 1 Lu px 50 0.410650 1 Lu dyy
52 0.410650 1 Lu dzz 134 0.280135 2 F px
Vector 27 Occ=0.000000D+00 E=-3.036351D-02
MO Center= -1.2D-01, -7.8D-09, -7.8D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.171123 1 Lu dyz 51 0.573094 1 Lu dyz
63 0.465557 1 Lu dyz 39 -0.389190 1 Lu dyz
109 -0.144193 1 Lu gxxyz 116 -0.134335 1 Lu gyyyz
118 -0.134335 1 Lu gyzzz 45 0.106808 1 Lu dyz
99 -0.025210 1 Lu fxyz
Vector 28 Occ=0.000000D+00 E=-2.947730D-02
MO Center= -1.2D-01, -4.0D-09, -4.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.585679 1 Lu dyy 58 -0.585679 1 Lu dzz
50 0.286805 1 Lu dyy 52 -0.286805 1 Lu dzz
62 0.231037 1 Lu dyy 64 -0.231037 1 Lu dzz
38 -0.195054 1 Lu dyy 40 0.195054 1 Lu dzz
108 -0.071346 1 Lu gxxyy 110 0.071346 1 Lu gxxzz
Vector 29 Occ=0.000000D+00 E= 1.243975D-02
MO Center= -3.6D-01, -2.7D-08, -2.7D-08, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.786702 1 Lu dxy 55 0.779842 1 Lu dxz
27 -0.436400 1 Lu py 28 -0.432595 1 Lu pz
48 0.399455 1 Lu dxy 49 0.395971 1 Lu dxz
60 0.377729 1 Lu dxy 61 0.374435 1 Lu dxz
36 -0.285919 1 Lu dxy 37 -0.283425 1 Lu dxz
Vector 30 Occ=0.000000D+00 E= 1.243975D-02
MO Center= -3.6D-01, -9.9D-11, -9.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.786702 1 Lu dxz 54 0.779842 1 Lu dxy
28 0.436400 1 Lu pz 27 -0.432595 1 Lu py
49 -0.399455 1 Lu dxz 48 0.395971 1 Lu dxy
61 -0.377729 1 Lu dxz 60 0.374435 1 Lu dxy
37 0.285919 1 Lu dxz 36 -0.283425 1 Lu dxy
Vector 31 Occ=0.000000D+00 E= 2.172432D-02
MO Center= -9.3D-01, 2.2D-08, 2.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.025979 1 Lu px 29 0.576567 1 Lu px
95 -0.522319 1 Lu fxxx 98 -0.522612 1 Lu fxyy
100 -0.522612 1 Lu fxzz 8 0.504965 1 Lu s
53 -0.472969 1 Lu dxx 133 -0.355683 2 F s
7 0.349545 1 Lu s 47 -0.349999 1 Lu dxx
Vector 32 Occ=0.000000D+00 E= 3.200878D-02
MO Center= 3.7D-01, 8.4D-09, 8.4D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.855400 1 Lu pz 27 0.838012 1 Lu py
97 -0.443768 1 Lu fxxz 61 0.433966 1 Lu dxz
96 -0.434747 1 Lu fxxy 60 0.425145 1 Lu dxy
102 -0.393636 1 Lu fyyz 104 -0.394273 1 Lu fzzz
101 -0.386258 1 Lu fyyy 103 -0.385634 1 Lu fyzz
Vector 33 Occ=0.000000D+00 E= 3.200878D-02
MO Center= 3.7D-01, 2.9D-09, 3.0D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.855400 1 Lu py 28 -0.838012 1 Lu pz
96 -0.443768 1 Lu fxxy 60 0.433966 1 Lu dxy
97 0.434747 1 Lu fxxz 61 -0.425145 1 Lu dxz
101 -0.394273 1 Lu fyyy 103 -0.393636 1 Lu fyzz
102 0.385634 1 Lu fyyz 104 0.386258 1 Lu fzzz
Vector 34 Occ=0.000000D+00 E= 5.445425D-02
MO Center= 2.0D+00, -4.7D-09, -4.8D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.171745 1 Lu s 32 0.846079 1 Lu px
62 -0.834598 1 Lu dyy 64 -0.834598 1 Lu dzz
9 0.774189 1 Lu s 133 -0.738147 2 F s
56 -0.511772 1 Lu dyy 58 -0.511772 1 Lu dzz
26 0.405234 1 Lu px 134 0.284759 2 F px
Vector 35 Occ=0.000000D+00 E= 1.625856D-01
MO Center= -2.1D+00, -1.6D-07, -1.6D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.516493 1 Lu s 9 2.043394 1 Lu s
59 -2.016794 1 Lu dxx 62 -1.870418 1 Lu dyy
64 -1.870418 1 Lu dzz 53 -1.141301 1 Lu dxx
56 -0.961172 1 Lu dyy 58 -0.961172 1 Lu dzz
32 -0.826112 1 Lu px 26 -0.599447 1 Lu px
Vector 36 Occ=0.000000D+00 E= 1.692224D-01
MO Center= 2.4D-01, 1.7D-08, -1.5D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.342462 1 Lu py 33 -1.135133 1 Lu py
31 -1.069551 1 Lu pz 34 0.904370 1 Lu pz
27 -0.639642 1 Lu py 28 0.509608 1 Lu pz
24 -0.437726 1 Lu py 25 0.348740 1 Lu pz
101 0.294564 1 Lu fyyy 103 0.295000 1 Lu fyzz
Vector 37 Occ=0.000000D+00 E= 1.692224D-01
MO Center= 2.4D-01, 1.4D-07, 1.7D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.342462 1 Lu pz 34 -1.135133 1 Lu pz
30 1.069551 1 Lu py 33 -0.904370 1 Lu py
28 -0.639642 1 Lu pz 27 -0.509608 1 Lu py
25 -0.437726 1 Lu pz 24 -0.348740 1 Lu py
102 0.295000 1 Lu fyyz 104 0.294564 1 Lu fzzz
Vector 38 Occ=0.000000D+00 E= 2.025178D-01
MO Center= 5.3D-01, -1.8D-10, -2.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.488159 1 Lu px 133 -2.136394 2 F s
26 -1.961590 1 Lu px 59 1.906844 1 Lu dxx
10 -1.897101 1 Lu s 32 -1.219735 1 Lu px
9 1.069749 1 Lu s 98 0.859408 1 Lu fxyy
100 0.859408 1 Lu fxzz 95 0.777265 1 Lu fxxx
Vector 39 Occ=0.000000D+00 E= 2.496857D-01
MO Center= 2.1D+00, -3.0D-09, -3.0D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.741459 1 Lu s 134 2.301185 2 F px
133 -1.278864 2 F s 29 1.235787 1 Lu px
26 1.227201 1 Lu px 32 -0.780571 1 Lu px
62 -0.635255 1 Lu dyy 64 -0.635255 1 Lu dzz
95 -0.565730 1 Lu fxxx 130 -0.522915 2 F px
Vector 40 Occ=0.000000D+00 E= 2.669124D-01
MO Center= 6.7D-01, 3.3D-09, 3.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.461491 1 Lu py 28 1.447279 1 Lu pz
135 -0.723189 2 F py 136 -0.716157 2 F pz
96 -0.622868 1 Lu fxxy 101 -0.623696 1 Lu fyyy
103 -0.623576 1 Lu fyzz 97 -0.616811 1 Lu fxxz
102 -0.617513 1 Lu fyyz 104 -0.617631 1 Lu fzzz
Vector 41 Occ=0.000000D+00 E= 2.669124D-01
MO Center= 6.7D-01, -3.2D-09, -3.1D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.461491 1 Lu pz 27 1.447279 1 Lu py
136 0.723189 2 F pz 135 -0.716157 2 F py
97 0.622868 1 Lu fxxz 102 0.623576 1 Lu fyyz
104 0.623696 1 Lu fzzz 96 -0.616811 1 Lu fxxy
101 -0.617631 1 Lu fyyy 103 -0.617513 1 Lu fyzz
Vector 42 Occ=0.000000D+00 E= 3.148077D-01
MO Center= -1.1D-01, 3.3D-09, 3.4D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.849403 1 Lu dyz 57 -0.867271 1 Lu dyz
51 -0.438381 1 Lu dyz 39 0.326723 1 Lu dyz
45 -0.139661 1 Lu dyz 116 -0.038615 1 Lu gyyyz
118 -0.038615 1 Lu gyzzz 109 -0.036430 1 Lu gxxyz
Vector 43 Occ=0.000000D+00 E= 3.162920D-01
MO Center= -1.1D-01, 3.5D-09, 3.5D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.925132 1 Lu dyy 64 -0.925132 1 Lu dzz
56 -0.432219 1 Lu dyy 58 0.432219 1 Lu dzz
50 -0.218883 1 Lu dyy 52 0.218883 1 Lu dzz
38 0.163004 1 Lu dyy 40 -0.163004 1 Lu dzz
44 -0.069702 1 Lu dyy 46 0.069702 1 Lu dzz
Vector 44 Occ=0.000000D+00 E= 3.529890D-01
MO Center= -8.7D-01, -1.1D-07, -1.1D-07, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 3.037887 1 Lu dxx 133 -2.331566 2 F s
9 -1.899699 1 Lu s 10 -1.506172 1 Lu s
26 -0.951065 1 Lu px 29 0.865590 1 Lu px
56 0.781912 1 Lu dyy 58 0.781912 1 Lu dzz
129 0.664025 2 F s 62 0.642626 1 Lu dyy
Vector 45 Occ=0.000000D+00 E= 3.545336D-01
MO Center= 3.3D-01, 1.1D-07, 1.1D-07, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.905753 1 Lu dxy 61 1.874404 1 Lu dxz
135 -1.403347 2 F py 136 -1.380263 2 F pz
27 -0.955661 1 Lu py 28 -0.939941 1 Lu pz
30 0.809248 1 Lu py 31 0.795936 1 Lu pz
101 0.385728 1 Lu fyyy 103 0.385749 1 Lu fyzz
Vector 46 Occ=0.000000D+00 E= 3.545336D-01
MO Center= 3.3D-01, -2.2D-09, -4.0D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -1.905753 1 Lu dxz 60 1.874404 1 Lu dxy
136 1.403347 2 F pz 135 -1.380263 2 F py
28 0.955661 1 Lu pz 27 -0.939941 1 Lu py
31 -0.809248 1 Lu pz 30 0.795936 1 Lu py
102 -0.385749 1 Lu fyyz 104 -0.385728 1 Lu fzzz
Vector 47 Occ=0.000000D+00 E= 3.892112D-01
MO Center= 1.2D-01, -5.0D-09, -5.0D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.254158 1 Lu s 10 3.949139 1 Lu s
62 -3.063753 1 Lu dyy 64 -3.063753 1 Lu dzz
59 -2.340569 1 Lu dxx 56 -1.511976 1 Lu dyy
58 -1.511976 1 Lu dzz 53 -1.391848 1 Lu dxx
26 1.173627 1 Lu px 134 -0.823503 2 F px
Vector 48 Occ=0.000000D+00 E= 4.900556D-01
MO Center= 9.4D-01, 5.3D-10, 5.2D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 13.245173 2 F s 9 -10.945963 1 Lu s
29 -6.924306 1 Lu px 134 -4.565014 2 F px
129 -3.064102 2 F s 59 -2.590464 1 Lu dxx
26 -2.212107 1 Lu px 62 1.150354 1 Lu dyy
64 1.150354 1 Lu dzz 95 0.991995 1 Lu fxxx
Vector 49 Occ=0.000000D+00 E= 6.109277D-01
MO Center= -2.9D-01, -1.6D-09, -1.3D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.061469 1 Lu py 28 5.982074 1 Lu pz
96 -2.402776 1 Lu fxxy 97 -2.371303 1 Lu fxxz
101 -2.363586 1 Lu fyyy 103 -2.363014 1 Lu fyzz
102 -2.332063 1 Lu fyyz 104 -2.332627 1 Lu fzzz
30 -2.271113 1 Lu py 31 -2.241365 1 Lu pz
Vector 50 Occ=0.000000D+00 E= 6.109277D-01
MO Center= -2.9D-01, 2.3D-09, 2.0D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -6.061469 1 Lu pz 27 5.982074 1 Lu py
97 2.402776 1 Lu fxxz 96 -2.371303 1 Lu fxxy
102 2.363014 1 Lu fyyz 104 2.363586 1 Lu fzzz
101 -2.332627 1 Lu fyyy 103 -2.332063 1 Lu fyzz
31 2.271113 1 Lu pz 30 -2.241365 1 Lu py
Vector 51 Occ=0.000000D+00 E= 6.505168D-01
MO Center= -4.9D-01, 1.5D-08, 1.5D-08, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.768191 1 Lu px 29 -5.044646 1 Lu px
95 -3.887468 1 Lu fxxx 98 -3.717234 1 Lu fxyy
100 -3.717234 1 Lu fxzz 133 3.541962 2 F s
9 -3.183905 1 Lu s 88 -1.521731 1 Lu fxyy
90 -1.521731 1 Lu fxzz 85 -1.499122 1 Lu fxxx
Vector 52 Occ=0.000000D+00 E= 7.739672D-01
MO Center= -1.8D-01, 1.6D-09, 1.6D-09, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.100750 1 Lu s 53 -4.422983 1 Lu dxx
56 -4.369295 1 Lu dyy 58 -4.369295 1 Lu dzz
59 -4.114914 1 Lu dxx 62 -3.911657 1 Lu dyy
64 -3.911657 1 Lu dzz 10 3.525275 1 Lu s
47 -1.185795 1 Lu dxx 50 -1.178454 1 Lu dyy
Vector 53 Occ=0.000000D+00 E= 9.421951D-01
MO Center= -1.3D-01, -2.6D-09, -2.5D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.317943 1 Lu dyz 109 -1.647656 1 Lu gxxyz
116 -1.641615 1 Lu gyyyz 118 -1.641615 1 Lu gyzzz
63 -1.258059 1 Lu dyz 45 -0.595598 1 Lu dyz
39 0.578143 1 Lu dyz 51 -0.408005 1 Lu dyz
99 -0.230216 1 Lu fxyz 69 0.045702 1 Lu fxyz
Vector 54 Occ=0.000000D+00 E= 9.430217D-01
MO Center= -1.3D-01, 3.7D-10, 2.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.659077 1 Lu dyy 58 -1.659077 1 Lu dzz
108 -0.823272 1 Lu gxxyy 110 0.823272 1 Lu gxxzz
115 -0.820440 1 Lu gyyyy 119 0.820440 1 Lu gzzzz
62 -0.629065 1 Lu dyy 64 0.629065 1 Lu dzz
44 -0.297727 1 Lu dyy 46 0.297727 1 Lu dzz
Vector 55 Occ=0.000000D+00 E= 9.870297D-01
MO Center= -3.3D-01, -9.4D-10, -9.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.362186 1 Lu dxx 9 2.210848 1 Lu s
26 1.479768 1 Lu px 56 -1.298504 1 Lu dyy
58 -1.298504 1 Lu dzz 129 -1.189843 2 F s
59 -1.034496 1 Lu dxx 23 -0.977321 1 Lu px
117 0.891338 1 Lu gyyzz 105 -0.858235 1 Lu gxxxx
Vector 56 Occ=0.000000D+00 E= 9.902323D-01
MO Center= -2.9D-01, -1.7D-09, -1.7D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.367439 1 Lu dxz 54 2.338882 1 Lu dxy
107 -1.143803 1 Lu gxxxz 106 -1.130006 1 Lu gxxxy
112 -1.122831 1 Lu gxyyz 114 -1.122870 1 Lu gxzzz
111 -1.109325 1 Lu gxyyy 113 -1.109287 1 Lu gxyzz
61 -1.045572 1 Lu dxz 60 -1.032959 1 Lu dxy
Vector 57 Occ=0.000000D+00 E= 9.902323D-01
MO Center= -2.9D-01, 6.0D-10, 5.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.367439 1 Lu dxy 55 -2.338882 1 Lu dxz
106 -1.143803 1 Lu gxxxy 107 1.130006 1 Lu gxxxz
111 -1.122870 1 Lu gxyyy 113 -1.122831 1 Lu gxyzz
112 1.109287 1 Lu gxyyz 114 1.109325 1 Lu gxzzz
60 -1.045572 1 Lu dxy 61 1.032959 1 Lu dxz
Vector 58 Occ=0.000000D+00 E= 1.026408D+00
MO Center= -1.2D-01, -2.2D-09, -2.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.916794 1 Lu fyzz 102 1.630135 1 Lu fyyz
101 -0.638562 1 Lu fyyy 104 -0.543065 1 Lu fzzz
73 -0.394369 1 Lu fyzz 72 -0.335390 1 Lu fyyz
93 -0.295203 1 Lu fyzz 92 -0.251055 1 Lu fyyz
71 0.131079 1 Lu fyyy 74 0.111476 1 Lu fzzz
Vector 59 Occ=0.000000D+00 E= 1.026408D+00
MO Center= -1.2D-01, -2.0D-09, -2.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.916794 1 Lu fyyz 103 -1.630135 1 Lu fyzz
104 -0.638562 1 Lu fzzz 101 0.543065 1 Lu fyyy
72 -0.394369 1 Lu fyyz 73 0.335390 1 Lu fyzz
92 -0.295203 1 Lu fyyz 93 0.251055 1 Lu fyzz
74 0.131079 1 Lu fzzz 71 -0.111476 1 Lu fyyy
Vector 60 Occ=0.000000D+00 E= 1.029726D+00
MO Center= -6.3D-02, 5.9D-10, 6.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.056877 1 Lu fxyz 69 -0.837949 1 Lu fxyz
89 -0.615002 1 Lu fxyz 57 0.172053 1 Lu dyz
147 0.148460 2 F dyz 79 -0.092361 1 Lu fxyz
116 -0.079468 1 Lu gyyyz 118 -0.079468 1 Lu gyzzz
63 -0.074739 1 Lu dyz 109 -0.066207 1 Lu gxxyz
Vector 61 Occ=0.000000D+00 E= 1.029975D+00
MO Center= -6.3D-02, 1.1D-09, 1.1D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 2.028478 1 Lu fxyy 100 -2.028478 1 Lu fxzz
68 -0.418958 1 Lu fxyy 70 0.418958 1 Lu fxzz
88 -0.307458 1 Lu fxyy 90 0.307458 1 Lu fxzz
56 0.084875 1 Lu dyy 58 -0.084875 1 Lu dzz
146 0.074266 2 F dyy 148 -0.074266 2 F dzz
Vector 62 Occ=0.000000D+00 E= 1.065641D+00
MO Center= 1.9D-01, 2.2D-09, 2.0D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.995603 1 Lu fxxy 97 1.684219 1 Lu fxxz
27 -0.445956 1 Lu py 66 -0.386872 1 Lu fxxy
28 -0.376371 1 Lu pz 135 -0.342221 2 F py
67 -0.326507 1 Lu fxxz 136 -0.288823 2 F pz
60 0.275667 1 Lu dxy 30 0.263067 1 Lu py
Vector 63 Occ=0.000000D+00 E= 1.065641D+00
MO Center= 1.9D-01, -4.0D-11, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.995603 1 Lu fxxz 96 -1.684219 1 Lu fxxy
28 -0.445956 1 Lu pz 67 -0.386872 1 Lu fxxz
27 0.376371 1 Lu py 136 -0.342221 2 F pz
66 0.326507 1 Lu fxxy 135 0.288823 2 F py
61 0.275667 1 Lu dxz 31 0.263067 1 Lu pz
Vector 64 Occ=0.000000D+00 E= 1.322790D+00
MO Center= 2.0D+00, 2.1D-09, 2.2D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.367811 2 F s 9 -3.674034 1 Lu s
129 -3.213401 2 F s 29 -2.621306 1 Lu px
95 -2.162848 1 Lu fxxx 130 -1.762591 2 F px
23 1.671219 1 Lu px 26 1.653467 1 Lu px
125 1.156698 2 F s 88 -1.009795 1 Lu fxyy
Vector 65 Occ=0.000000D+00 E= 1.429135D+00
MO Center= 1.8D+00, -3.8D-11, -3.5D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.304634 2 F py 132 -1.308245 2 F pz
135 -0.885421 2 F py 136 0.887871 2 F pz
96 -0.829361 1 Lu fxxy 97 0.831656 1 Lu fxxz
54 -0.615845 1 Lu dxy 55 0.617549 1 Lu dxz
127 -0.567312 2 F py 128 0.568882 2 F pz
Vector 66 Occ=0.000000D+00 E= 1.429135D+00
MO Center= 1.8D+00, -3.8D-09, -3.8D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.308245 2 F py 132 1.304634 2 F pz
135 -0.887871 2 F py 136 -0.885421 2 F pz
96 -0.831656 1 Lu fxxy 97 -0.829360 1 Lu fxxz
54 -0.617549 1 Lu dxy 55 -0.615845 1 Lu dxz
127 -0.568882 2 F py 128 -0.567312 2 F pz
Vector 67 Occ=0.000000D+00 E= 1.453412D+00
MO Center= 6.9D-01, 6.3D-09, 6.3D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.697348 1 Lu s 133 -4.263674 2 F s
29 2.389222 1 Lu px 134 2.030244 2 F px
129 1.798494 2 F s 56 -1.490699 1 Lu dyy
58 -1.490699 1 Lu dzz 98 -1.426052 1 Lu fxyy
100 -1.426052 1 Lu fxzz 8 1.128316 1 Lu s
Vector 68 Occ=0.000000D+00 E= 1.485864D+00
MO Center= 5.0D-01, -5.4D-09, -5.4D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.093139 1 Lu px 95 -6.376942 1 Lu fxxx
98 -5.497081 1 Lu fxyy 100 -5.497081 1 Lu fxzz
133 -4.944649 2 F s 129 4.771582 2 F s
23 4.341539 1 Lu px 88 -2.977293 1 Lu fxyy
90 -2.977293 1 Lu fxzz 85 -2.890661 1 Lu fxxx
Vector 69 Occ=0.000000D+00 E= 1.504284D+00
MO Center= -1.1D-01, 2.9D-09, 2.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.726546 1 Lu pz 27 9.508425 1 Lu py
102 -5.866645 1 Lu fyyz 104 -5.866331 1 Lu fzzz
101 -5.734777 1 Lu fyyy 103 -5.735083 1 Lu fyzz
97 -5.682025 1 Lu fxxz 96 -5.554604 1 Lu fxxy
25 3.634626 1 Lu pz 24 3.553119 1 Lu py
Vector 70 Occ=0.000000D+00 E= 1.504284D+00
MO Center= -1.1D-01, 3.4D-10, 3.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.726546 1 Lu py 28 -9.508425 1 Lu pz
101 -5.866331 1 Lu fyyy 103 -5.866645 1 Lu fyzz
102 5.735083 1 Lu fyyz 104 5.734777 1 Lu fzzz
96 -5.682024 1 Lu fxxy 97 5.554603 1 Lu fxxz
24 3.634626 1 Lu py 25 -3.553119 1 Lu pz
Vector 71 Occ=0.000000D+00 E= 1.613738D+00
MO Center= 4.9D-01, 4.1D-10, 4.0D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.619484 1 Lu px 98 -7.474059 1 Lu fxyy
100 -7.474059 1 Lu fxzz 129 -6.991440 2 F s
133 6.017127 2 F s 95 -5.042058 1 Lu fxxx
29 -4.468494 1 Lu px 85 -2.514920 1 Lu fxxx
88 -2.278836 1 Lu fxyy 90 -2.278836 1 Lu fxzz
Vector 72 Occ=0.000000D+00 E= 1.822189D+00
MO Center= -1.2D-01, -2.7D-10, -2.8D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 14.266227 1 Lu s 8 11.680307 1 Lu s
7 7.972151 1 Lu s 6 -7.789251 1 Lu s
50 -6.437472 1 Lu dyy 52 -6.437472 1 Lu dzz
47 -6.388189 1 Lu dxx 53 -6.309151 1 Lu dxx
56 -5.329627 1 Lu dyy 58 -5.329627 1 Lu dzz
Vector 73 Occ=0.000000D+00 E= 2.023990D+00
MO Center= 1.6D+00, -3.6D-11, -3.6D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.831653 2 F dyy 148 -0.831653 2 F dzz
108 0.779752 1 Lu gxxyy 110 -0.779752 1 Lu gxxzz
98 -0.264207 1 Lu fxyy 100 0.264207 1 Lu fxzz
115 -0.107417 1 Lu gyyyy 119 0.107417 1 Lu gzzzz
68 0.079297 1 Lu fxyy 70 -0.079297 1 Lu fxzz
Vector 74 Occ=0.000000D+00 E= 2.024101D+00
MO Center= 1.6D+00, -1.0D-10, -1.0D-10, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.663224 2 F dyz 109 1.560696 1 Lu gxxyz
99 -0.528246 1 Lu fxyz 116 -0.215007 1 Lu gyyyz
118 -0.215007 1 Lu gyzzz 69 0.158538 1 Lu fxyz
57 -0.155408 1 Lu dyz 89 -0.121632 1 Lu fxyz
79 0.064592 1 Lu fxyz 51 0.042529 1 Lu dyz
Vector 75 Occ=0.000000D+00 E= 2.113314D+00
MO Center= 8.7D-01, -7.2D-12, -1.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.495810 1 Lu gxxxy 107 -1.448175 1 Lu gxxxz
144 -1.008168 2 F dxy 145 0.976062 2 F dxz
96 -0.715184 1 Lu fxxy 97 0.692409 1 Lu fxxz
54 -0.594108 1 Lu dxy 55 0.575189 1 Lu dxz
111 -0.481807 1 Lu gxyyy 113 -0.482096 1 Lu gxyzz
Vector 76 Occ=0.000000D+00 E= 2.113314D+00
MO Center= 8.7D-01, 3.1D-10, 3.2D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.495810 1 Lu gxxxz 106 1.448175 1 Lu gxxxy
145 -1.008168 2 F dxz 144 -0.976062 2 F dxy
97 -0.715184 1 Lu fxxz 96 -0.692409 1 Lu fxxy
55 -0.594108 1 Lu dxz 54 -0.575189 1 Lu dxy
112 -0.482096 1 Lu gxyyz 114 -0.481807 1 Lu gxzzz
Vector 77 Occ=0.000000D+00 E= 2.469229D+00
MO Center= 4.1D-01, 1.1D-10, 1.1D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.709842 1 Lu px 95 -2.908884 1 Lu fxxx
8 -2.788750 1 Lu s 26 2.509268 1 Lu px
9 -2.374659 1 Lu s 88 -2.153098 1 Lu fxyy
90 -2.153098 1 Lu fxzz 108 -2.111990 1 Lu gxxyy
110 -2.111990 1 Lu gxxzz 98 -1.851149 1 Lu fxyy
Vector 78 Occ=0.000000D+00 E= 2.547349D+00
MO Center= -1.1D-01, 1.0D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.410588 1 Lu gyyzz 115 -0.752745 1 Lu gyyyy
119 -0.752745 1 Lu gzzzz 8 0.220955 1 Lu s
7 -0.215748 1 Lu s 6 0.048719 1 Lu s
50 -0.030825 1 Lu dyy 52 -0.030825 1 Lu dzz
47 -0.030669 1 Lu dxx 108 -0.027893 1 Lu gxxyy
Vector 79 Occ=0.000000D+00 E= 2.547425D+00
MO Center= -1.1D-01, 1.0D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 2.958040 1 Lu gyyyz 118 -2.958040 1 Lu gyzzz
Vector 80 Occ=0.000000D+00 E= 2.549395D+00
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.875152 1 Lu gxyyz 113 -3.950167 1 Lu gxyzz
114 -1.625364 1 Lu gxzzz 111 1.316977 1 Lu gxyyy
Vector 81 Occ=0.000000D+00 E= 2.549395D+00
MO Center= -1.1D-01, 1.1D-10, 1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 4.875152 1 Lu gxyzz 112 3.950167 1 Lu gxyyz
111 -1.625364 1 Lu gxyyy 114 -1.316977 1 Lu gxzzz
Vector 82 Occ=0.000000D+00 E= 2.595516D+00
MO Center= 2.7D-02, 9.8D-11, 1.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.615216 1 Lu gxxyz 116 -1.015086 1 Lu gyyyz
118 -1.015086 1 Lu gyzzz 147 -0.475990 2 F dyz
99 0.097900 1 Lu fxyz 89 0.093743 1 Lu fxyz
51 -0.089534 1 Lu dyz 69 -0.055246 1 Lu fxyz
79 -0.030404 1 Lu fxyz
Vector 83 Occ=0.000000D+00 E= 2.595737D+00
MO Center= 2.7D-02, 7.3D-11, 7.4D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.308477 1 Lu gxxyy 110 -3.308477 1 Lu gxxzz
115 -0.506818 1 Lu gyyyy 119 0.506818 1 Lu gzzzz
146 -0.237850 2 F dyy 148 0.237850 2 F dzz
98 0.049066 1 Lu fxyy 100 -0.049066 1 Lu fxzz
88 0.046498 1 Lu fxyy 90 -0.046498 1 Lu fxzz
Vector 84 Occ=0.000000D+00 E= 2.920219D+00
MO Center= 4.0D-01, 7.0D-10, 7.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.472531 1 Lu gxyyy 112 2.467705 1 Lu gxyyz
113 2.472571 1 Lu gxyzz 114 2.467664 1 Lu gxzzz
54 -1.033533 1 Lu dxy 55 -1.031499 1 Lu dxz
106 -0.900324 1 Lu gxxxy 107 -0.898552 1 Lu gxxxz
48 -0.763768 1 Lu dxy 49 -0.762264 1 Lu dxz
Vector 85 Occ=0.000000D+00 E= 2.920219D+00
MO Center= 4.0D-01, 1.6D-10, 1.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.467664 1 Lu gxyyy 112 -2.472571 1 Lu gxyyz
113 2.467705 1 Lu gxyzz 114 -2.472531 1 Lu gxzzz
54 -1.031499 1 Lu dxy 55 1.033533 1 Lu dxz
106 -0.898552 1 Lu gxxxy 107 0.900324 1 Lu gxxxz
48 -0.762264 1 Lu dxy 49 0.763768 1 Lu dxz
Vector 86 Occ=0.000000D+00 E= 2.941764D+00
MO Center= 5.0D-03, 2.5D-10, 2.6D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.024631 1 Lu gxxyy 110 3.024631 1 Lu gxxzz
23 2.537832 1 Lu px 53 -2.500771 1 Lu dxx
117 -2.415107 1 Lu gyyzz 129 1.821713 2 F s
47 -1.592661 1 Lu dxx 105 1.315688 1 Lu gxxxx
115 -1.207979 1 Lu gyyyy 119 -1.207979 1 Lu gzzzz
Vector 87 Occ=0.000000D+00 E= 2.960008D+00
MO Center= -1.1D-01, -4.3D-10, -4.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 4.368604 1 Lu gyyyz 118 4.368604 1 Lu gyzzz
109 4.213361 1 Lu gxxyz 51 -3.829915 1 Lu dyz
57 -2.618069 1 Lu dyz 39 0.713886 1 Lu dyz
63 0.574260 1 Lu dyz 45 0.187842 1 Lu dyz
147 0.050728 2 F dyz 89 -0.039581 1 Lu fxyz
Vector 88 Occ=0.000000D+00 E= 2.960396D+00
MO Center= -1.1D-01, -6.9D-11, -7.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.184465 1 Lu gyyyy 119 -2.184465 1 Lu gzzzz
108 2.105777 1 Lu gxxyy 110 -2.105777 1 Lu gxxzz
50 -1.914683 1 Lu dyy 52 1.914683 1 Lu dzz
56 -1.309316 1 Lu dyy 58 1.309316 1 Lu dzz
38 0.356934 1 Lu dyy 40 -0.356934 1 Lu dzz
Vector 89 Occ=0.000000D+00 E= 2.997548D+00
MO Center= -4.3D-03, -3.9D-10, -3.9D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.389942 1 Lu gxxxy 107 3.373600 1 Lu gxxxz
48 -2.588462 1 Lu dxy 49 -2.575984 1 Lu dxz
111 2.582464 1 Lu gxyyy 112 2.570315 1 Lu gxyyz
113 2.582765 1 Lu gxyzz 114 2.570015 1 Lu gxzzz
54 -1.693879 1 Lu dxy 55 -1.685714 1 Lu dxz
Vector 90 Occ=0.000000D+00 E= 2.997548D+00
MO Center= -4.3D-03, 4.6D-11, 3.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.373600 1 Lu gxxxy 107 -3.389942 1 Lu gxxxz
48 -2.575984 1 Lu dxy 49 2.588462 1 Lu dxz
111 2.570015 1 Lu gxyyy 112 -2.582765 1 Lu gxyyz
113 2.570315 1 Lu gxyzz 114 -2.582464 1 Lu gxzzz
54 -1.685714 1 Lu dxy 55 1.693879 1 Lu dxz
Vector 91 Occ=0.000000D+00 E= 3.477417D+00
MO Center= -1.1D-01, 1.3D-09, 1.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 13.978263 1 Lu pz 24 13.542033 1 Lu py
28 8.923213 1 Lu pz 27 8.644740 1 Lu py
87 -7.411023 1 Lu fxxz 92 -7.231258 1 Lu fyyz
94 -7.232152 1 Lu fzzz 102 -7.246035 1 Lu fyyz
104 -7.245583 1 Lu fzzz 86 -7.179742 1 Lu fxxy
Vector 92 Occ=0.000000D+00 E= 3.477417D+00
MO Center= -1.1D-01, 1.3D-11, -1.4D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 13.978263 1 Lu py 25 -13.542033 1 Lu pz
27 8.923213 1 Lu py 28 -8.644740 1 Lu pz
86 -7.411023 1 Lu fxxy 91 -7.232152 1 Lu fyyy
93 -7.231258 1 Lu fyzz 101 -7.245583 1 Lu fyyy
103 -7.246035 1 Lu fyzz 87 7.179742 1 Lu fxxz
Vector 93 Occ=0.000000D+00 E= 3.551608D+00
MO Center= -9.8D-02, -7.0D-10, -7.0D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.903471 1 Lu px 26 13.050870 1 Lu px
98 -10.253452 1 Lu fxyy 100 -10.253452 1 Lu fxzz
95 -9.987750 1 Lu fxxx 88 -9.902634 1 Lu fxyy
90 -9.902634 1 Lu fxzz 85 -9.829434 1 Lu fxxx
75 -3.245906 1 Lu fxxx 78 -3.230589 1 Lu fxyy
Vector 94 Occ=0.000000D+00 E= 3.612813D+00
MO Center= 8.0D-01, 1.4D-09, 1.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.556366 2 F s 23 4.059077 1 Lu px
9 3.561245 1 Lu s 133 -3.178159 2 F s
95 -2.973816 1 Lu fxxx 85 -2.307049 1 Lu fxxx
105 -1.990033 1 Lu gxxxx 98 -1.930039 1 Lu fxyy
100 -1.930039 1 Lu fxzz 8 1.848221 1 Lu s
Vector 95 Occ=0.000000D+00 E= 3.705101D+00
MO Center= -1.1D-01, -1.8D-10, -1.7D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.637228 1 Lu fyzz 92 1.860281 1 Lu fyyz
103 -1.332629 1 Lu fyzz 102 -0.940027 1 Lu fyyz
91 -0.874892 1 Lu fyyy 73 -0.805590 1 Lu fyzz
94 -0.617142 1 Lu fzzz 72 -0.568257 1 Lu fyyz
83 -0.559863 1 Lu fyzz 101 0.447301 1 Lu fyyy
Vector 96 Occ=0.000000D+00 E= 3.705101D+00
MO Center= -1.1D-01, -2.5D-10, -2.8D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.637228 1 Lu fyyz 93 -1.860281 1 Lu fyzz
102 -1.332629 1 Lu fyyz 103 0.940027 1 Lu fyzz
94 -0.874892 1 Lu fzzz 72 -0.805590 1 Lu fyyz
91 0.617142 1 Lu fyyy 73 0.568257 1 Lu fyzz
82 -0.559863 1 Lu fyyz 104 0.447301 1 Lu fzzz
Vector 97 Occ=0.000000D+00 E= 3.724581D+00
MO Center= -1.1D-01, -3.9D-10, -3.9D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 5.264022 1 Lu fxyz 99 -2.710264 1 Lu fxyz
69 -1.605534 1 Lu fxyz 79 -1.113594 1 Lu fxyz
147 0.137174 2 F dyz 116 0.055670 1 Lu gyyyz
118 0.055670 1 Lu gyzzz 109 -0.053915 1 Lu gxxyz
57 -0.038726 1 Lu dyz 51 -0.026098 1 Lu dyz
Vector 98 Occ=0.000000D+00 E= 3.724720D+00
MO Center= -1.1D-01, 4.5D-11, 4.4D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.631980 1 Lu fxyy 90 -2.631980 1 Lu fxzz
98 -1.355151 1 Lu fxyy 100 1.355151 1 Lu fxzz
68 -0.802788 1 Lu fxyy 70 0.802788 1 Lu fxzz
78 -0.556738 1 Lu fxyy 80 0.556738 1 Lu fxzz
146 0.068569 2 F dyy 148 -0.068569 2 F dzz
Vector 99 Occ=0.000000D+00 E= 3.881076D+00
MO Center= -6.3D-02, -1.4D-09, -1.4D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.029997 1 Lu fxxy 87 2.030405 1 Lu fxxz
96 -1.828140 1 Lu fxxy 97 -1.828507 1 Lu fxxz
91 -0.937711 1 Lu fyyy 92 -0.937232 1 Lu fyyz
93 -0.937044 1 Lu fyzz 94 -0.937900 1 Lu fzzz
24 0.758398 1 Lu py 25 0.758550 1 Lu pz
Vector 100 Occ=0.000000D+00 E= 3.881076D+00
MO Center= -6.3D-02, -1.8D-12, -2.9D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.030405 1 Lu fxxy 87 -2.029997 1 Lu fxxz
96 -1.828507 1 Lu fxxy 97 1.828140 1 Lu fxxz
91 -0.937900 1 Lu fyyy 92 0.937044 1 Lu fyyz
93 -0.937232 1 Lu fyzz 94 0.937711 1 Lu fzzz
24 0.758550 1 Lu py 25 -0.758398 1 Lu pz
Vector 101 Occ=0.000000D+00 E= 4.150130D+00
MO Center= 1.4D+00, -2.1D-10, -2.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.880662 2 F s 133 -4.962352 2 F s
8 -3.698737 1 Lu s 26 -2.746446 1 Lu px
7 -2.526907 1 Lu s 29 2.214809 1 Lu px
146 -2.221055 2 F dyy 148 -2.221055 2 F dzz
6 2.154490 1 Lu s 143 -2.008756 2 F dxx
Vector 102 Occ=0.000000D+00 E= 4.201775D+00
MO Center= -1.8D-02, 1.6D-11, 9.5D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 22.283514 1 Lu s 7 15.461089 1 Lu s
6 -13.070328 1 Lu s 50 -10.753780 1 Lu dyy
52 -10.753780 1 Lu dzz 47 -10.494286 1 Lu dxx
9 6.669398 1 Lu s 44 -5.279373 1 Lu dyy
46 -5.279373 1 Lu dzz 41 -5.251634 1 Lu dxx
Vector 103 Occ=0.000000D+00 E= 4.299883D+00
MO Center= 3.6D-01, -9.5D-10, -9.4D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 21.972027 1 Lu s 7 15.566966 1 Lu s
6 -12.994667 1 Lu s 47 -10.983293 1 Lu dxx
50 -10.320156 1 Lu dyy 52 -10.320156 1 Lu dzz
9 6.387191 1 Lu s 41 -5.269616 1 Lu dxx
44 -5.228098 1 Lu dyy 46 -5.228098 1 Lu dzz
Vector 104 Occ=0.000000D+00 E= 6.454403D+00
MO Center= 1.8D+00, 2.7D-11, 3.2D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.089765 2 F pz 127 1.064159 2 F py
124 0.901152 2 F pz 123 -0.879978 2 F py
132 0.689327 2 F pz 131 -0.673130 2 F py
25 0.508312 1 Lu pz 24 -0.496369 1 Lu py
22 0.397857 1 Lu pz 21 -0.388509 1 Lu py
Vector 105 Occ=0.000000D+00 E= 6.454403D+00
MO Center= 1.8D+00, 3.0D-10, 2.9D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.089765 2 F py 128 1.064159 2 F pz
123 -0.901152 2 F py 124 -0.879978 2 F pz
131 -0.689327 2 F py 132 -0.673130 2 F pz
24 -0.508312 1 Lu py 25 -0.496369 1 Lu pz
21 -0.397857 1 Lu py 22 -0.388509 1 Lu pz
Vector 106 Occ=0.000000D+00 E= 6.614510D+00
MO Center= 1.3D+00, 1.9D-09, 1.9D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 9.732753 1 Lu px 88 -6.446977 1 Lu fxyy
90 -6.446977 1 Lu fxzz 85 -6.044411 1 Lu fxxx
20 4.794332 1 Lu px 26 4.195153 1 Lu px
95 -3.828213 1 Lu fxxx 98 -3.290909 1 Lu fxyy
100 -3.290909 1 Lu fxzz 75 -2.427774 1 Lu fxxx
Vector 107 Occ=0.000000D+00 E= 6.994193D+00
MO Center= -1.1D-01, 1.7D-09, 1.8D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 19.119928 1 Lu pz 24 18.357322 1 Lu py
87 -12.537546 1 Lu fxxz 92 -12.551398 1 Lu fyyz
94 -12.551429 1 Lu fzzz 86 -12.037481 1 Lu fxxy
91 -12.050810 1 Lu fyyy 93 -12.050781 1 Lu fyzz
22 10.384195 1 Lu pz 21 9.970018 1 Lu py
Vector 108 Occ=0.000000D+00 E= 6.994193D+00
MO Center= -1.1D-01, 8.5D-10, 9.7D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.119928 1 Lu py 25 -18.357322 1 Lu pz
86 -12.537546 1 Lu fxxy 91 -12.551429 1 Lu fyyy
93 -12.551398 1 Lu fyzz 87 12.037481 1 Lu fxxz
92 12.050781 1 Lu fyyz 94 12.050810 1 Lu fzzz
21 10.384195 1 Lu py 22 -9.970018 1 Lu pz
Vector 109 Occ=0.000000D+00 E= 7.099213D+00
MO Center= -7.6D-02, 3.5D-09, 3.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.266031 1 Lu px 85 -16.654235 1 Lu fxxx
88 -16.521151 1 Lu fxyy 90 -16.521151 1 Lu fxzz
20 13.576597 1 Lu px 26 8.980534 1 Lu px
98 -8.412470 1 Lu fxyy 100 -8.412470 1 Lu fxzz
95 -8.129597 1 Lu fxxx 75 -6.431487 1 Lu fxxx
Vector 110 Occ=0.000000D+00 E= 7.205517D+00
MO Center= -1.1D-01, -3.1D-09, -3.1D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.597118 1 Lu dyz 45 -4.774627 1 Lu dyz
109 -4.764163 1 Lu gxxyz 116 -4.771144 1 Lu gyyyz
118 -4.771144 1 Lu gyzzz 57 1.701852 1 Lu dyz
39 1.541821 1 Lu dyz 63 -0.327284 1 Lu dyz
Vector 111 Occ=0.000000D+00 E= 7.205894D+00
MO Center= -1.1D-01, -4.4D-10, -6.7D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.798672 1 Lu dyy 52 -3.798672 1 Lu dzz
44 -2.387323 1 Lu dyy 46 2.387323 1 Lu dzz
108 -2.382102 1 Lu gxxyy 110 2.382102 1 Lu gxxzz
115 -2.385732 1 Lu gyyyy 119 2.385732 1 Lu gzzzz
56 0.851031 1 Lu dyy 58 -0.851031 1 Lu dzz
Vector 112 Occ=0.000000D+00 E= 7.228385D+00
MO Center= -1.1D-01, -4.2D-09, -4.1D-09, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 5.427941 1 Lu dxy 49 5.324655 1 Lu dxz
111 -3.438556 1 Lu gxyyy 113 -3.438671 1 Lu gxyzz
42 -3.403992 1 Lu dxy 106 -3.419046 1 Lu gxxxy
112 -3.373238 1 Lu gxyyz 114 -3.373125 1 Lu gxzzz
43 -3.339219 1 Lu dxz 107 -3.353987 1 Lu gxxxz
Vector 113 Occ=0.000000D+00 E= 7.228385D+00
MO Center= -1.1D-01, 3.4D-10, 1.8D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -5.427941 1 Lu dxz 48 5.324655 1 Lu dxy
112 3.438671 1 Lu gxyyz 114 3.438556 1 Lu gxzzz
43 3.403992 1 Lu dxz 107 3.419046 1 Lu gxxxz
111 -3.373125 1 Lu gxyyy 113 -3.373238 1 Lu gxyzz
42 -3.339219 1 Lu dxy 106 -3.353987 1 Lu gxxxy
Vector 114 Occ=0.000000D+00 E= 7.560599D+00
MO Center= 2.0D-01, 2.1D-09, 2.1D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.806564 1 Lu dxx 105 -3.264289 1 Lu gxxxx
41 -2.574732 1 Lu dxx 117 2.540756 1 Lu gyyzz
50 -1.869187 1 Lu dyy 52 -1.869187 1 Lu dzz
44 1.374298 1 Lu dyy 46 1.374298 1 Lu dzz
108 -1.265047 1 Lu gxxyy 110 -1.265047 1 Lu gxxzz
Vector 115 Occ=0.000000D+00 E= 8.861480D+00
MO Center= -1.1D-01, -2.2D-10, -2.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 53.020098 1 Lu s 7 37.407264 1 Lu s
6 -31.148888 1 Lu s 47 -20.630256 1 Lu dxx
50 -20.265191 1 Lu dyy 52 -20.265191 1 Lu dzz
44 -14.592940 1 Lu dyy 46 -14.592940 1 Lu dzz
41 -14.418613 1 Lu dxx 9 6.775308 1 Lu s
Vector 116 Occ=0.000000D+00 E= 9.059552D+00
MO Center= 1.7D+00, 1.8D-13, 1.1D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.974682 2 F dyy 142 -0.974682 2 F dzz
146 -0.452612 2 F dyy 148 0.452612 2 F dzz
98 0.077112 1 Lu fxyy 100 -0.077112 1 Lu fxzz
78 -0.075014 1 Lu fxyy 80 0.075014 1 Lu fxzz
108 0.075307 1 Lu gxxyy 110 -0.075307 1 Lu gxxzz
Vector 117 Occ=0.000000D+00 E= 9.059591D+00
MO Center= 1.7D+00, 1.8D-13, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.949363 2 F dyz 147 -0.905241 2 F dyz
99 0.154222 1 Lu fxyz 79 -0.150051 1 Lu fxyz
109 0.150678 1 Lu gxxyz 69 0.112472 1 Lu fxyz
116 -0.095356 1 Lu gyyyz 118 -0.095356 1 Lu gyzzz
57 0.068161 1 Lu dyz 51 0.050614 1 Lu dyz
Vector 118 Occ=0.000000D+00 E= 9.261234D+00
MO Center= 1.7D+00, 1.0D-11, 1.0D-11, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.401040 2 F dxz 138 1.387434 2 F dxy
145 -0.769448 2 F dxz 144 -0.761976 2 F dxy
107 -0.291157 1 Lu gxxxz 106 -0.288329 1 Lu gxxxy
97 -0.211534 1 Lu fxxz 96 -0.209479 1 Lu fxxy
28 -0.202515 1 Lu pz 27 -0.200549 1 Lu py
Vector 119 Occ=0.000000D+00 E= 9.261234D+00
MO Center= 1.7D+00, 3.7D-13, 5.4D-13, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.401040 2 F dxy 139 -1.387434 2 F dxz
144 -0.769448 2 F dxy 145 0.761976 2 F dxz
106 -0.291157 1 Lu gxxxy 107 0.288329 1 Lu gxxxz
96 -0.211534 1 Lu fxxy 97 0.209479 1 Lu fxxz
27 -0.202515 1 Lu py 28 0.200549 1 Lu pz
Vector 120 Occ=0.000000D+00 E= 9.832157D+00
MO Center= 1.7D+00, -2.8D-12, -2.4D-12, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.515463 1 Lu s 7 2.459111 1 Lu s
6 -2.111894 1 Lu s 129 2.111523 2 F s
50 -1.587448 1 Lu dyy 52 -1.587448 1 Lu dzz
26 -1.509812 1 Lu px 20 -1.451807 1 Lu px
130 -1.253589 2 F px 85 1.234103 1 Lu fxxx
Vector 121 Occ=0.000000D+00 E= 1.089867D+01
MO Center= -1.1D-01, -1.5D-10, -1.9D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.244220 1 Lu fyyz 92 -2.257362 1 Lu fyyz
83 -2.067717 1 Lu fyzz 72 -1.741054 1 Lu fyyz
93 1.438739 1 Lu fyzz 73 1.109668 1 Lu fyzz
84 -1.082131 1 Lu fzzz 94 0.751615 1 Lu fzzz
102 0.713205 1 Lu fyyz 81 0.689701 1 Lu fyyy
Vector 122 Occ=0.000000D+00 E= 1.089867D+01
MO Center= -1.1D-01, -1.1D-10, -9.6D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.244220 1 Lu fyzz 93 -2.257362 1 Lu fyzz
82 2.067717 1 Lu fyyz 73 -1.741054 1 Lu fyzz
92 -1.438739 1 Lu fyyz 72 -1.109668 1 Lu fyyz
81 -1.082131 1 Lu fyyy 91 0.751615 1 Lu fyyy
103 0.713205 1 Lu fyzz 84 -0.689701 1 Lu fzzz
Vector 123 Occ=0.000000D+00 E= 1.091094D+01
MO Center= -1.1D-01, -4.0D-10, -4.0D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 6.285137 1 Lu fxyz 89 -4.383983 1 Lu fxyz
69 -3.368418 1 Lu fxyz 99 1.401386 1 Lu fxyz
147 -0.070204 2 F dyz 141 0.068412 2 F dyz
Vector 124 Occ=0.000000D+00 E= 1.091107D+01
MO Center= -1.1D-01, -2.0D-10, -2.1D-10, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.142578 1 Lu fxyy 80 -3.142578 1 Lu fxzz
88 -2.192041 1 Lu fxyy 90 2.192041 1 Lu fxzz
68 -1.684197 1 Lu fxyy 70 1.684197 1 Lu fxzz
98 0.700716 1 Lu fxyy 100 -0.700716 1 Lu fxzz
146 -0.035099 2 F dyy 148 0.035099 2 F dzz
Vector 125 Occ=0.000000D+00 E= 1.099212D+01
MO Center= -1.1D-01, -2.2D-10, -2.2D-10, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.829853 1 Lu fxxz 76 2.797998 1 Lu fxxy
87 -2.055061 1 Lu fxxz 86 -2.031928 1 Lu fxxy
67 -1.511608 1 Lu fxxz 66 -1.494592 1 Lu fxxy
97 0.757911 1 Lu fxxz 96 0.749380 1 Lu fxxy
82 -0.729370 1 Lu fyyz 84 -0.729422 1 Lu fzzz
Vector 126 Occ=0.000000D+00 E= 1.099212D+01
MO Center= -1.1D-01, -4.1D-11, -4.8D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.829853 1 Lu fxxy 77 -2.797998 1 Lu fxxz
86 -2.055061 1 Lu fxxy 87 2.031928 1 Lu fxxz
66 -1.511608 1 Lu fxxy 67 1.494592 1 Lu fxxz
96 0.757911 1 Lu fxxy 97 -0.749380 1 Lu fxxz
81 -0.729422 1 Lu fyyy 83 -0.729370 1 Lu fyzz
Vector 127 Occ=0.000000D+00 E= 1.117726D+01
MO Center= -1.2D-01, -3.4D-10, -3.4D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.483681 1 Lu fxyy 80 2.483681 1 Lu fxzz
88 -2.048385 1 Lu fxyy 90 -2.048385 1 Lu fxzz
75 -1.704851 1 Lu fxxx 68 -1.300213 1 Lu fxyy
70 -1.300213 1 Lu fxzz 98 1.238621 1 Lu fxyy
100 1.238621 1 Lu fxzz 85 1.228301 1 Lu fxxx
Vector 128 Occ=0.000000D+00 E= 1.353908D+01
MO Center= -1.1D-01, -6.2D-10, -6.6D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.581913 1 Lu pz 21 22.352610 1 Lu py
25 17.002051 1 Lu pz 24 16.115750 1 Lu py
87 -13.954865 1 Lu fxxz 92 -13.966237 1 Lu fyyz
94 -13.966413 1 Lu fzzz 86 -13.227411 1 Lu fxxy
91 -13.238357 1 Lu fyyy 93 -13.238190 1 Lu fyzz
Vector 129 Occ=0.000000D+00 E= 1.353908D+01
MO Center= -1.1D-01, -7.6D-13, 2.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.581913 1 Lu py 22 -22.352610 1 Lu pz
24 17.002051 1 Lu py 25 -16.115750 1 Lu pz
86 -13.954865 1 Lu fxxy 91 -13.966413 1 Lu fyyy
93 -13.966237 1 Lu fyzz 87 13.227411 1 Lu fxxz
92 13.238190 1 Lu fyyz 94 13.238357 1 Lu fzzz
Vector 130 Occ=0.000000D+00 E= 1.357324D+01
MO Center= -1.2D-01, 1.8D-10, 1.9D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.634923 1 Lu px 23 23.763686 1 Lu px
85 -19.495459 1 Lu fxxx 88 -19.453200 1 Lu fxyy
90 -19.453200 1 Lu fxzz 75 -14.010298 1 Lu fxxx
78 -14.032476 1 Lu fxyy 80 -14.032476 1 Lu fxzz
17 -10.977215 1 Lu px 26 6.491011 1 Lu px
Vector 131 Occ=0.000000D+00 E= 2.032022D+01
MO Center= -1.1D-01, 4.9D-10, 5.0D-10, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 44.354457 1 Lu s 7 32.084344 1 Lu s
41 -15.215317 1 Lu dxx 44 -15.236600 1 Lu dyy
46 -15.236600 1 Lu dzz 47 -15.107925 1 Lu dxx
50 -15.058748 1 Lu dyy 52 -15.058748 1 Lu dzz
6 -12.453048 1 Lu s 5 -11.175747 1 Lu s
Vector 132 Occ=0.000000D+00 E= 2.300009D+01
MO Center= 1.7D+00, 2.2D-12, 2.2D-12, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.443586 2 F s 129 5.932540 2 F s
133 -3.595975 2 F s 137 -3.376155 2 F dxx
140 -3.376098 2 F dyy 142 -3.376098 2 F dzz
143 -2.810735 2 F dxx 146 -2.807686 2 F dyy
148 -2.807686 2 F dzz 121 -2.132288 2 F s
Vector 133 Occ=0.000000D+00 E= 2.529470D+01
MO Center= -1.1D-01, -9.1D-12, -9.8D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.256334 1 Lu py 22 -23.391076 1 Lu pz
24 11.637041 1 Lu py 76 -11.291710 1 Lu fxxy
81 -11.289550 1 Lu fyyy 83 -11.289575 1 Lu fyzz
25 -11.221931 1 Lu pz 77 10.888919 1 Lu fxxz
82 10.886859 1 Lu fyyz 84 10.886835 1 Lu fzzz
Vector 134 Occ=0.000000D+00 E= 2.529470D+01
MO Center= -1.1D-01, -2.4D-10, -2.5D-10, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 24.256334 1 Lu pz 21 23.391076 1 Lu py
25 11.637041 1 Lu pz 77 -11.291710 1 Lu fxxz
82 -11.289575 1 Lu fyyz 84 -11.289550 1 Lu fzzz
24 11.221931 1 Lu py 76 -10.888919 1 Lu fxxy
81 -10.886835 1 Lu fyyy 83 -10.886859 1 Lu fyzz
Vector 135 Occ=0.000000D+00 E= 2.533631D+01
MO Center= -1.1D-01, 5.3D-11, 5.3D-11, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 33.881314 1 Lu px 23 16.422997 1 Lu px
75 -15.766696 1 Lu fxxx 78 -15.781041 1 Lu fxyy
80 -15.781041 1 Lu fxzz 85 -15.057666 1 Lu fxxx
88 -15.030067 1 Lu fxyy 90 -15.030067 1 Lu fxzz
26 4.240254 1 Lu px 98 -4.181399 1 Lu fxyy
Vector 136 Occ=0.000000D+00 E= 6.461031D+01
MO Center= -1.1D-01, -9.6D-10, -1.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 23.033585 1 Lu pz 21 22.201381 1 Lu py
77 -13.547396 1 Lu fxxz 82 -13.546607 1 Lu fyyz
84 -13.546602 1 Lu fzzz 76 -13.057928 1 Lu fxxy
81 -13.057163 1 Lu fyyy 83 -13.057168 1 Lu fyzz
19 12.790404 1 Lu pz 18 12.328287 1 Lu py
Vector 137 Occ=0.000000D+00 E= 6.461031D+01
MO Center= -1.1D-01, 2.0D-13, 3.6D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 23.033585 1 Lu py 22 -22.201381 1 Lu pz
76 -13.547396 1 Lu fxxy 81 -13.546602 1 Lu fyyy
83 -13.546607 1 Lu fyzz 77 13.057928 1 Lu fxxz
82 13.057168 1 Lu fyyz 84 13.057163 1 Lu fzzz
18 12.790404 1 Lu py 19 -12.328287 1 Lu pz
Vector 138 Occ=0.000000D+00 E= 6.467036D+01
MO Center= -1.1D-01, -8.0D-11, -8.0D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 32.185391 1 Lu px 75 -18.911538 1 Lu fxxx
78 -18.917657 1 Lu fxyy 80 -18.917657 1 Lu fxzz
17 17.714795 1 Lu px 65 -17.100706 1 Lu fxxx
68 -17.099293 1 Lu fxyy 70 -17.099293 1 Lu fxzz
23 13.896492 1 Lu px 85 -13.125248 1 Lu fxxx
Vector 139 Occ=0.000000D+00 E= 8.116609D+01
MO Center= -1.1D-01, 1.5D-10, 1.5D-10, r^2= 2.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 15.296228 1 Lu s 35 -8.058370 1 Lu dxx
38 -8.058244 1 Lu dyy 40 -8.058244 1 Lu dzz
8 3.420799 1 Lu s 5 2.681192 1 Lu s
2 -2.311433 1 Lu s 7 2.269836 1 Lu s
3 2.079393 1 Lu s 41 -1.833373 1 Lu dxx
Vector 140 Occ=0.000000D+00 E= 8.506174D+01
MO Center= 1.7D+00, 3.3D-14, 2.4D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.169320 2 F s 129 5.016528 2 F s
121 -4.202441 2 F s 133 -3.273745 2 F s
120 2.760927 2 F s 143 -2.152295 2 F dxx
146 -2.144546 2 F dyy 148 -2.144546 2 F dzz
137 -2.087788 2 F dxx 140 -2.088732 2 F dyy
Vector 141 Occ=0.000000D+00 E= 1.034914D+02
MO Center= -1.1D-01, -1.0D-09, -1.0D-09, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 13.980262 1 Lu s 3 -11.333649 1 Lu s
7 10.727754 1 Lu s 5 -9.129738 1 Lu s
4 8.413593 1 Lu s 6 -7.586608 1 Lu s
2 6.420285 1 Lu s 41 -4.959578 1 Lu dxx
44 -4.966188 1 Lu dyy 46 -4.966188 1 Lu dzz
Vector 142 Occ=0.000000D+00 E= 1.266544D+02
MO Center= -1.1D-01, 2.2D-09, 2.3D-09, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.512511 1 Lu pz 21 9.236279 1 Lu py
16 5.197752 1 Lu pz 15 5.046816 1 Lu py
25 4.104509 1 Lu pz 77 -4.079161 1 Lu fxxz
82 -4.078870 1 Lu fyyz 84 -4.078869 1 Lu fzzz
24 3.985319 1 Lu py 76 -3.960708 1 Lu fxxy
Vector 143 Occ=0.000000D+00 E= 1.266544D+02
MO Center= -1.1D-01, 3.6D-13, 4.9D-13, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 9.512511 1 Lu py 22 -9.236279 1 Lu pz
15 5.197752 1 Lu py 16 -5.046816 1 Lu pz
24 4.104509 1 Lu py 76 -4.079161 1 Lu fxxy
81 -4.078869 1 Lu fyyy 83 -4.078870 1 Lu fyzz
25 -3.985319 1 Lu pz 77 3.960708 1 Lu fxxz
Vector 144 Occ=0.000000D+00 E= 1.266784D+02
MO Center= -1.1D-01, -7.5D-11, -7.5D-11, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 13.362206 1 Lu px 14 7.241363 1 Lu px
23 5.823570 1 Lu px 75 -5.739074 1 Lu fxxx
78 -5.741902 1 Lu fxyy 80 -5.741902 1 Lu fxzz
85 -5.437248 1 Lu fxxx 88 -5.430066 1 Lu fxyy
90 -5.430066 1 Lu fxzz 11 4.675426 1 Lu px
Vector 145 Occ=0.000000D+00 E= 3.542829D+02
MO Center= -1.1D-01, 1.2D-10, 1.2D-10, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 34.311673 1 Lu s 3 18.950290 1 Lu s
35 -18.178906 1 Lu dxx 38 -18.178756 1 Lu dyy
40 -18.178756 1 Lu dzz 2 -14.812707 1 Lu s
4 -8.170441 1 Lu s 5 7.901333 1 Lu s
8 6.246020 1 Lu s 7 3.549454 1 Lu s
Vector 146 Occ=0.000000D+00 E= 6.389552D+02
MO Center= -1.2D-01, -1.5D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 158.185297 1 Lu s 35 -86.261474 1 Lu dxx
38 -86.258054 1 Lu dyy 40 -86.258054 1 Lu dzz
8 60.610295 1 Lu s 7 41.487395 1 Lu s
2 -34.741027 1 Lu s 3 32.216295 1 Lu s
41 -27.928650 1 Lu dxx 44 -27.946801 1 Lu dyy
Vector 147 Occ=0.000000D+00 E= 8.728468D+02
MO Center= -1.2D-01, -3.0D-11, -3.0D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 121.333814 1 Lu s 35 -66.643328 1 Lu dxx
38 -66.640200 1 Lu dyy 40 -66.640200 1 Lu dzz
8 52.295770 1 Lu s 7 36.647649 1 Lu s
41 -23.701005 1 Lu dxx 44 -23.717633 1 Lu dyy
46 -23.717633 1 Lu dzz 47 -16.135309 1 Lu dxx
Task times cpu: 76.6s wall: 81.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-130470.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
max element 0.151325005342600
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-130470.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
max element 0.151325001944660
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-130470.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 39 is plotted
max element 0.258323350605499
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-130470.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 40 is plotted
max element 0.122728225511654
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: 1.34e+04 1.34e+04 1.40e+05 4.12e+04 7.77e+04 2432 0 1.19e+04
number of processes/call -2.22e+13 1.37e+12 7.29e+13 0.00e+00 0.00e+00
bytes total: 2.26e+09 4.05e+08 5.68e+08 0.00e+00 0.00e+00 9.51e+04
bytes remote: 1.22e+09 1.32e+08 3.32e+08 -1.40e+03 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2771192 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 95, address 0x10d1fe48:
type of elements: double precision
number of elements: 192
address of client space: 0x10d1fec0
index for client space: 8289121
total number of bytes: 1664
heap block 'bqdata c', handle 94, address 0x10d1ebe8:
type of elements: double precision
number of elements: 576
address of client space: 0x10d1ec40
index for client space: 8288529
total number of bytes: 4704
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 6368 0
maximum total bytes 478408 59681640
maximum total K-bytes 479 59682
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: 710.9s wall: 777.4s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.