Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80659 datafilename=dft-pbe-187440.cosmo.xyz-24011-2025-2-10-20:41:16
argument 1 = /people/bylaska/Work/SNWC/tifany-131715-perm/tifany-131715.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-131715-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-131715-perm
######################### START NWCHEM INPUT DECK - NWJOB 676790 ########################
#
# queue_nwchem_JobId: 61814ff6898137c26260fe26
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-131715.nw
#nwchem_output tifany-131715.out00
#nwchem_done tifany-131715.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-131715-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 131715 ########################
#
# NWChemJobId: 6180dc38834ca88c1a59d71a
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Nov 1 23:35:30 2021
# - adding tag osmiles:[Zn+][S]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 131715
# - mformula = S1Zn1
# - name = [Zn+][S]
# - smiles = [Zn+][S]
# - csmiles = [S][Zn+]
# - InChI = InChI=1S/S.Zn/q;+1
# - InChIKey = YTJLEICSEZETJS-UHFFFAOYSA-N
# - pubchem_cid = 85537987
# - pubchem_smiles = [SH-].[Zn+2]
# - pubchem_iupac = zinc;sulfanide
# - 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
#
#
#
#
#
#
#
# S. ________________________ Zn
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2"
#
#vtag= osmiles:[Zn+][S]:osmiles
echo
start dft-m06-2x-131715
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Zn 0.98738 0.04348 0.08632
S 3.23130 0.04348 0.08632
end
basis "ao basis" cartesian print
S library "6-311++G(2d,2p)"
Zn library aug-cc-pVTZ
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 2.023000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-131715.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
23
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-131715.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
24
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-131715.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
22
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-131715.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
23
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 131715 ########################
# queue_name: nwchem :queue_name
# label:tifany-131715.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-131715 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Volumes/LaCie/Projects/Tratnyek/ForTifany/tifany-131715:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 676790 ########################
================================================================================
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 = node432.local
program = /scratch/nwchem
date = Thu Nov 4 12:18:37 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-131715-perm/tifany-131715.nw
prefix = dft-m06-2x-131715.
data base = /people/bylaska/Work/SNWC/tifany-131715-perm/dft-m06-2x-131715.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-131715-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-131715-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 Zn 30.0000 -0.78049391 0.00000000 0.00000000
2 S 16.0000 1.46342609 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 113.1970299832
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 2.24392
XYZ format geometry
-------------------
2
geometry
Zn -0.78049391 0.00000000 0.00000000
S 1.46342609 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 Zn | 4.24039 | 2.24392
------------------------------------------------------------------------------
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)
-----
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 S 4.05000000E-02 1.000000
10 P 4.05000000E-02 1.000000
11 P 8.07994000E-01 1.000000
12 P 2.77460000E-01 1.000000
13 P 7.71410000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Zn (Zinc)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.82002100E+06 0.000009
1 S 8.71523400E+05 0.000066
1 S 1.98335000E+05 0.000349
1 S 5.61763100E+04 0.001474
1 S 1.83258200E+04 0.005338
1 S 6.61495500E+03 0.017127
1 S 2.57919900E+03 0.048941
1 S 1.06884900E+03 0.121793
1 S 4.65104500E+02 0.247659
1 S 2.10413000E+02 0.358243
1 S 9.76162900E+01 0.279817
1 S 4.43802000E+01 0.068575
1 S 2.14230800E+01 -0.001311
1 S 1.03089100E+01 0.001914
1 S 4.55364500E+00 -0.000876
1 S 2.13282100E+00 0.000374
1 S 9.29697000E-01 -0.000140
1 S 1.92147000E-01 0.000048
1 S 8.75950000E-02 -0.000036
2 S 5.82002100E+06 -0.000003
2 S 8.71523400E+05 -0.000021
2 S 1.98335000E+05 -0.000108
2 S 5.61763100E+04 -0.000456
2 S 1.83258200E+04 -0.001658
2 S 6.61495500E+03 -0.005368
2 S 2.57919900E+03 -0.015712
2 S 1.06884900E+03 -0.041226
2 S 4.65104500E+02 -0.094065
2 S 2.10413000E+02 -0.171995
2 S 9.76162900E+01 -0.195852
2 S 4.43802000E+01 0.045329
2 S 2.14230800E+01 0.524444
2 S 1.03089100E+01 0.500614
2 S 4.55364500E+00 0.089455
2 S 2.13282100E+00 -0.002146
2 S 9.29697000E-01 0.002112
2 S 1.92147000E-01 -0.000413
2 S 8.75950000E-02 0.000321
3 S 5.82002100E+06 0.000001
3 S 8.71523400E+05 0.000008
3 S 1.98335000E+05 0.000041
3 S 5.61763100E+04 0.000172
3 S 1.83258200E+04 0.000626
3 S 6.61495500E+03 0.002033
3 S 2.57919900E+03 0.005955
3 S 1.06884900E+03 0.015766
3 S 4.65104500E+02 0.036376
3 S 2.10413000E+02 0.068923
3 S 9.76162900E+01 0.082381
3 S 4.43802000E+01 -0.020114
3 S 2.14230800E+01 -0.325253
3 S 1.03089100E+01 -0.460290
3 S 4.55364500E+00 0.163555
3 S 2.13282100E+00 0.729712
3 S 9.29697000E-01 0.376975
3 S 1.92147000E-01 0.014332
3 S 8.75950000E-02 -0.006671
4 S 5.82002100E+06 0.000000
4 S 8.71523400E+05 0.000002
4 S 1.98335000E+05 0.000008
4 S 5.61763100E+04 0.000035
4 S 1.83258200E+04 0.000125
4 S 6.61495500E+03 0.000407
4 S 2.57919900E+03 0.001193
4 S 1.06884900E+03 0.003163
4 S 4.65104500E+02 0.007304
4 S 2.10413000E+02 0.013913
4 S 9.76162900E+01 0.016706
4 S 4.43802000E+01 -0.004036
4 S 2.14230800E+01 -0.069689
4 S 1.03089100E+01 -0.103010
4 S 4.55364500E+00 0.044714
4 S 2.13282100E+00 0.215003
4 S 9.29697000E-01 0.222016
4 S 1.92147000E-01 -0.311478
4 S 8.75950000E-02 -0.569343
5 S 5.82002100E+06 -0.000001
5 S 8.71523400E+05 -0.000004
5 S 1.98335000E+05 -0.000022
5 S 5.61763100E+04 -0.000097
5 S 1.83258200E+04 -0.000333
5 S 6.61495500E+03 -0.001166
5 S 2.57919900E+03 -0.003119
5 S 1.06884900E+03 -0.009240
5 S 4.65104500E+02 -0.018555
5 S 2.10413000E+02 -0.042812
5 S 9.76162900E+01 -0.035711
5 S 4.43802000E+01 -0.016383
5 S 2.14230800E+01 0.264466
5 S 1.03089100E+01 0.208659
5 S 4.55364500E+00 -0.017744
5 S 2.13282100E+00 -1.353873
5 S 9.29697000E-01 0.818293
5 S 1.92147000E-01 1.695036
5 S 8.75950000E-02 -1.388656
6 S 5.82002100E+06 0.000001
6 S 8.71523400E+05 0.000006
6 S 1.98335000E+05 0.000033
6 S 5.61763100E+04 0.000140
6 S 1.83258200E+04 0.000503
6 S 6.61495500E+03 0.001655
6 S 2.57919900E+03 0.004779
6 S 1.06884900E+03 0.012925
6 S 4.65104500E+02 0.029258
6 S 2.10413000E+02 0.057918
6 S 9.76162900E+01 0.066407
6 S 4.43802000E+01 -0.007389
6 S 2.14230800E+01 -0.332999
6 S 1.03089100E+01 -0.591786
6 S 4.55364500E+00 0.901141
6 S 2.13282100E+00 1.585951
6 S 9.29697000E-01 -2.788008
6 S 1.92147000E-01 2.071884
6 S 8.75950000E-02 -0.601202
7 S 3.77020000E-02 1.000000
8 S 1.62300000E-02 1.000000
9 P 2.44119800E+04 0.000041
9 P 5.77851800E+03 0.000361
9 P 1.87686200E+03 0.002088
9 P 7.18236100E+02 0.009221
9 P 3.04832700E+02 0.032773
9 P 1.39045300E+02 0.094179
9 P 6.68041700E+01 0.209132
9 P 3.32069900E+01 0.334569
9 P 1.69281600E+01 0.330359
9 P 8.69622900E+00 0.152347
9 P 4.35051000E+00 0.022984
9 P 2.11652300E+00 0.001607
9 P 9.95387000E-01 0.000468
9 P 3.78112000E-01 0.000066
9 P 1.34579000E-01 -0.000002
10 P 2.44119800E+04 -0.000015
10 P 5.77851800E+03 -0.000135
10 P 1.87686200E+03 -0.000782
10 P 7.18236100E+02 -0.003478
10 P 3.04832700E+02 -0.012520
10 P 1.39045300E+02 -0.037016
10 P 6.68041700E+01 -0.085559
10 P 3.32069900E+01 -0.144718
10 P 1.69281600E+01 -0.143442
10 P 8.69622900E+00 0.043595
10 P 4.35051000E+00 0.348888
10 P 2.11652300E+00 0.453865
10 P 9.95387000E-01 0.268594
10 P 3.78112000E-01 0.038868
10 P 1.34579000E-01 -0.002492
11 P 2.44119800E+04 0.000003
11 P 5.77851800E+03 0.000025
11 P 1.87686200E+03 0.000144
11 P 7.18236100E+02 0.000645
11 P 3.04832700E+02 0.002311
11 P 1.39045300E+02 0.006898
11 P 6.68041700E+01 0.015882
11 P 3.32069900E+01 0.027350
11 P 1.69281600E+01 0.026621
11 P 8.69622900E+00 -0.010858
11 P 4.35051000E+00 -0.079853
11 P 2.11652300E+00 -0.106127
11 P 9.95387000E-01 -0.068883
11 P 3.78112000E-01 0.184385
11 P 1.34579000E-01 0.561788
12 P 2.44119800E+04 0.000005
12 P 5.77851800E+03 0.000042
12 P 1.87686200E+03 0.000238
12 P 7.18236100E+02 0.001088
12 P 3.04832700E+02 0.003821
12 P 1.39045300E+02 0.011644
12 P 6.68041700E+01 0.026167
12 P 3.32069900E+01 0.046750
12 P 1.69281600E+01 0.043309
12 P 8.69622900E+00 -0.013429
12 P 4.35051000E+00 -0.153897
12 P 2.11652300E+00 -0.167413
12 P 9.95387000E-01 -0.084995
12 P 3.78112000E-01 0.450813
12 P 1.34579000E-01 0.640869
13 P 2.44119800E+04 0.000012
13 P 5.77851800E+03 0.000096
13 P 1.87686200E+03 0.000594
13 P 7.18236100E+02 0.002484
13 P 3.04832700E+02 0.009537
13 P 1.39045300E+02 0.026479
13 P 6.68041700E+01 0.066366
13 P 3.32069900E+01 0.102458
13 P 1.69281600E+01 0.138683
13 P 8.69622900E+00 -0.080140
13 P 4.35051000E+00 -0.496069
13 P 2.11652300E+00 -0.463510
13 P 9.95387000E-01 0.874531
13 P 3.78112000E-01 0.629790
13 P 1.34579000E-01 -0.811686
14 P 4.62820000E-02 1.000000
15 P 1.59200000E-02 1.000000
16 D 2.05617700E+02 0.002342
16 D 6.14498100E+01 0.018606
16 D 2.30568900E+01 0.077102
16 D 9.57773900E+00 0.202026
16 D 4.13373400E+00 0.329454
16 D 1.74751800E+00 0.360976
16 D 6.99560000E-01 0.271657
17 D 2.05617700E+02 0.003279
17 D 6.14498100E+01 0.026176
17 D 2.30568900E+01 0.111367
17 D 9.57773900E+00 0.304581
17 D 4.13373400E+00 0.386299
17 D 1.74751800E+00 -0.058375
17 D 6.99560000E-01 -0.538876
18 D 2.05617700E+02 0.003740
18 D 6.14498100E+01 0.031825
18 D 2.30568900E+01 0.132229
18 D 9.57773900E+00 0.424550
18 D 4.13373400E+00 0.120370
18 D 1.74751800E+00 -0.762661
18 D 6.99560000E-01 -0.112823
19 D 2.51608000E-01 1.000000
20 D 9.04900000E-02 1.000000
21 F 5.79220000E+00 1.000000
22 F 1.48510000E+00 1.000000
23 F 5.48610000E-01 1.000000
24 G 4.11440000E+00 1.000000
25 G 1.82933000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 Zn 30.0000 -0.78049391 0.00000000 0.00000000
2 S 16.0000 1.46342609 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 113.1970299832
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=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.93D-06 2.58D-06 2.58D-06 4.27D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -2175.32695929
Renormalizing density from 46.00 to 45
Non-variational initial energy
------------------------------
Total energy = -2146.255857
1-e energy = -3188.686713
2-e energy = 929.233826
HOMO = -0.637462
LUMO = -0.487480
----------------------------------------------
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 -2176.7164224828 5.36D+00 1.18D+00 324.4
2 -2177.2213627873 1.03D+00 2.66D-01 341.6
3 -2177.2527905054 5.61D-01 9.80D-02 358.7
4 -2177.2599134853 4.31D-02 7.93D-03 384.5
5 -2177.2602062126 1.36D-02 3.38D-03 436.2
6 -2177.2602246092 3.10D-03 8.05D-04 496.7
7 -2177.2602282755 7.61D-04 2.14D-04 564.7
8 -2177.2602283920 1.48D-04 6.78D-05 598.7
Total DFT energy = -2177.260228392050
One electron energy = -3246.506399296524
Coulomb energy = 1052.625457523333
Exchange-Corr. energy = -96.576316602037
Nuclear repulsion energy = 113.197029983179
Numeric. integr. density = 44.999999985037
Total iterative time = 282.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496829D+02
MO Center= -7.8D-01, 3.1D-19, -5.0D-20, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028611 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015477D+01
MO Center= 1.5D+00, -2.0D-18, -7.6D-19, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410783 2 S s
Vector 3 Occ=1.000000D+00 E=-4.317876D+01
MO Center= -7.8D-01, 7.3D-17, 1.7D-17, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980273 1 Zn s 3 -0.049735 1 Zn s
108 0.029612 1 Zn gxxyy 110 0.029594 1 Zn gxxzz
117 0.029601 1 Zn gyyzz 4 0.025743 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816144D+01
MO Center= -7.8D-01, 2.2D-15, 9.5D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.916016 1 Zn py 11 0.397202 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816086D+01
MO Center= -7.8D-01, 6.4D-16, -1.4D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.916015 1 Zn pz 10 -0.397202 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816036D+01
MO Center= -7.8D-01, -3.1D-15, 1.8D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998426 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.512061D+00
MO Center= 1.5D+00, 1.9D-16, 2.1D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594454 2 S s 122 0.519651 2 S s
121 -0.320910 2 S s 120 -0.119795 2 S s
124 0.028133 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442949D+00
MO Center= 1.5D+00, -4.9D-17, -1.9D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650170 2 S py 127 0.348763 2 S py
131 0.281927 2 S pz 128 0.151230 2 S pz
137 0.049125 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432995D+00
MO Center= 1.5D+00, -1.6D-16, 2.1D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708532 2 S px 126 0.379482 2 S px
136 0.055510 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425213D+00
MO Center= 1.5D+00, 8.4D-17, -1.7D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650491 2 S pz 128 0.348980 2 S pz
130 -0.282066 2 S py 127 -0.151324 2 S py
138 0.047863 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.380547D+00
MO Center= -7.8D-01, 2.0D-16, -3.1D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640532 1 Zn s 4 0.366304 1 Zn s
30 0.169392 1 Zn dxx 33 0.169715 1 Zn dyy
35 0.169427 1 Zn dzz 5 -0.115450 1 Zn s
48 0.098022 1 Zn dxx 51 0.097869 1 Zn dyy
53 0.097867 1 Zn dzz 2 -0.076020 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.760529D+00
MO Center= -7.8D-01, 1.5D-15, 4.5D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892581 1 Zn py 14 0.387044 1 Zn pz
22 -0.035181 1 Zn py 19 -0.028987 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.759794D+00
MO Center= -7.8D-01, 5.9D-16, -3.4D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974841 1 Zn px 21 -0.036576 1 Zn px
18 -0.032360 1 Zn px 73 0.025192 1 Zn fxyy
75 0.025015 1 Zn fxzz
Vector 14 Occ=1.000000D+00 E=-3.759169D+00
MO Center= -7.8D-01, -1.4D-15, 2.7D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892729 1 Zn pz 13 -0.387108 1 Zn py
23 -0.035151 1 Zn pz 20 -0.029007 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.017120D+00
MO Center= 9.9D-01, -8.6D-16, 4.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.599055 2 S s 30 0.364910 1 Zn dxx
123 -0.331713 2 S s 125 0.253175 2 S s
122 -0.187182 2 S s 33 -0.178475 1 Zn dyy
35 -0.178699 1 Zn dzz 121 0.091164 2 S s
151 0.072605 2 S dxx 154 0.062088 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.522052D-01
MO Center= -7.8D-01, 1.8D-16, 1.2D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.534099 1 Zn dxy 32 0.665223 1 Zn dxz
49 0.180914 1 Zn dxy 50 0.078449 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.507397D-01
MO Center= -7.8D-01, -8.4D-15, 1.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.534469 1 Zn dxz 31 -0.665384 1 Zn dxy
50 0.180062 1 Zn dxz 49 -0.078079 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.505824D-01
MO Center= -7.8D-01, 5.1D-15, -1.2D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222366 1 Zn dyz 33 0.596397 1 Zn dyy
35 -0.547363 1 Zn dzz 52 0.141947 1 Zn dyz
51 0.070059 1 Zn dyy 53 -0.062759 1 Zn dzz
30 -0.047371 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.505485D-01
MO Center= -7.8D-01, 3.2D-15, 1.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.145466 1 Zn dyz 33 -0.612111 1 Zn dyy
35 0.612077 1 Zn dzz 52 0.132934 1 Zn dyz
51 -0.071043 1 Zn dyy 53 0.071026 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.396307D-01
MO Center= -4.2D-01, -1.8D-15, -3.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.882425 1 Zn dxx 35 -0.479653 1 Zn dzz
33 -0.417622 1 Zn dyy 124 -0.270899 2 S s
123 0.147809 2 S s 125 -0.120208 2 S s
48 0.103367 1 Zn dxx 122 0.083901 2 S s
34 0.066253 1 Zn dyz 53 -0.062099 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.114697D-01
MO Center= 8.3D-01, -1.8D-16, 3.5D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.454153 2 S px 4 0.318269 1 Zn s
136 0.223222 2 S px 125 0.169708 2 S s
124 0.157783 2 S s 3 0.156201 1 Zn s
129 -0.156403 2 S px 142 0.123382 2 S px
35 -0.087986 1 Zn dzz 123 -0.084154 2 S s
Vector 22 Occ=1.000000D+00 E=-5.829406D-01
MO Center= 1.3D+00, 7.0D-16, 5.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.566568 2 S py 137 0.275487 2 S py
141 0.245678 2 S pz 143 0.244453 2 S py
130 -0.186184 2 S py 31 -0.133124 1 Zn dxy
138 0.119458 2 S pz 144 0.106001 2 S pz
127 -0.095508 2 S py 131 -0.080734 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.427885D-01
MO Center= 1.3D+00, 2.8D-15, -7.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.551029 2 S pz 138 0.266792 2 S pz
144 0.259884 2 S pz 140 -0.238939 2 S py
131 -0.181062 2 S pz 32 -0.129800 1 Zn dxz
137 -0.115688 2 S py 143 -0.112692 2 S py
128 -0.093526 2 S pz 130 0.078513 2 S py
Vector 24 Occ=0.000000D+00 E=-3.599183D-01
MO Center= -8.6D-01, 1.1D-14, -2.5D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.415425 1 Zn s 139 -0.318038 2 S px
15 0.184744 1 Zn px 142 -0.185473 2 S px
18 0.158154 1 Zn px 136 -0.155253 2 S px
30 -0.153524 1 Zn dxx 3 0.152567 1 Zn s
129 0.104253 2 S px 51 -0.091521 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.202742D-01
MO Center= -8.4D-01, 1.9D-14, -3.3D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.466619 1 Zn py 16 0.361443 1 Zn py
19 0.301304 1 Zn py 26 0.202296 1 Zn pz
17 0.156611 1 Zn pz 140 -0.150190 2 S py
143 -0.134189 2 S py 20 0.130743 1 Zn pz
152 -0.098875 2 S dxy 137 -0.075857 2 S py
Vector 26 Occ=0.000000D+00 E=-2.152065D-01
MO Center= -8.6D-01, 5.2D-14, -1.3D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489169 1 Zn pz 17 0.348612 1 Zn pz
20 0.290872 1 Zn pz 25 -0.212086 1 Zn py
141 -0.160334 2 S pz 16 -0.151230 1 Zn py
144 -0.146853 2 S pz 19 -0.125998 1 Zn py
56 -0.087957 1 Zn dxz 153 -0.086122 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.389594D-01
MO Center= -9.0D-01, 3.5D-14, 4.8D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.090267 1 Zn px 132 -1.061077 2 S s
7 0.989625 1 Zn s 27 0.397004 1 Zn px
125 -0.351094 2 S s 133 0.326718 2 S px
142 0.266104 2 S px 124 -0.231492 2 S s
54 -0.201120 1 Zn dxx 139 0.190505 2 S px
Vector 28 Occ=0.000000D+00 E=-1.199543D-01
MO Center= -1.1D+00, 1.5D-12, -1.6D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.183848 1 Zn s 4 0.439731 1 Zn s
24 -0.159504 1 Zn px 132 0.147115 2 S s
5 0.133129 1 Zn s 142 -0.126368 2 S px
133 -0.120890 2 S px 48 -0.111667 1 Zn dxx
53 -0.105658 1 Zn dzz 51 -0.104804 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.762621D-02
MO Center= -2.9D-01, -6.9D-13, -3.1D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.921708 1 Zn py 29 0.399548 1 Zn pz
134 0.293227 2 S py 25 -0.252240 1 Zn py
16 -0.214559 1 Zn py 19 -0.175333 1 Zn py
55 -0.160571 1 Zn dxy 135 0.127178 2 S pz
26 -0.109376 1 Zn pz 152 0.102743 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.388805D-02
MO Center= -3.2D-01, -6.7D-13, 1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.930016 1 Zn pz 28 -0.403181 1 Zn py
135 0.268576 2 S pz 26 -0.249382 1 Zn pz
17 -0.220876 1 Zn pz 20 -0.180606 1 Zn pz
56 -0.136445 1 Zn dxz 134 -0.116351 2 S py
25 0.108073 1 Zn py 16 0.095807 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.878601D-02
MO Center= 1.2D+00, 6.9D-13, -1.7D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.211670 1 Zn s 132 -1.858490 2 S s
24 1.527235 1 Zn px 27 -0.828034 1 Zn px
142 0.776411 2 S px 8 -0.291779 1 Zn s
54 -0.235432 1 Zn dxx 133 -0.212093 2 S px
15 0.173156 1 Zn px 139 0.146421 2 S px
Vector 32 Occ=0.000000D+00 E=-5.405055D-02
MO Center= -9.2D-02, 1.2D-12, -2.0D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.050499 2 S px 27 -1.073699 1 Zn px
24 0.697250 1 Zn px 132 -0.603027 2 S s
59 0.585058 1 Zn dzz 57 0.579405 1 Zn dyy
7 -0.480310 1 Zn s 142 -0.435563 2 S px
54 0.432391 1 Zn dxx 8 0.374638 1 Zn s
Vector 33 Occ=0.000000D+00 E=-4.908722D-02
MO Center= 4.9D-01, -2.0D-13, -8.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.973301 2 S py 143 -1.026323 2 S py
135 0.856186 2 S pz 28 -0.615557 1 Zn py
55 0.508247 1 Zn dxy 25 -0.474668 1 Zn py
144 -0.445308 2 S pz 29 -0.267124 1 Zn pz
56 0.220508 1 Zn dxz 26 -0.205934 1 Zn pz
Vector 34 Occ=0.000000D+00 E=-4.514979D-02
MO Center= 5.0D-01, -1.1D-12, 2.6D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.973565 2 S pz 144 -1.026648 2 S pz
134 -0.856294 2 S py 29 -0.639049 1 Zn pz
56 0.504755 1 Zn dxz 143 0.445444 2 S py
26 -0.427376 1 Zn pz 28 0.277236 1 Zn py
55 -0.219020 1 Zn dxy 17 0.185790 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.378062D-02
MO Center= -6.7D-01, 3.1D-14, -2.7D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.206931 1 Zn dyz 57 -0.642811 1 Zn dyy
59 0.643439 1 Zn dzz 155 0.146170 2 S dyz
52 -0.108984 1 Zn dyz 40 -0.100023 1 Zn dyz
154 -0.077862 2 S dyy 156 0.077905 2 S dzz
34 -0.076900 1 Zn dyz 51 0.058204 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.347047D-02
MO Center= -6.8D-01, 2.2D-14, -7.4D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.278595 1 Zn dyz 7 -1.015047 1 Zn s
57 0.713052 1 Zn dyy 59 -0.486756 1 Zn dzz
8 0.313965 1 Zn s 132 0.294931 2 S s
133 -0.209366 2 S px 155 0.157554 2 S dyz
54 0.119149 1 Zn dxx 52 -0.114613 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.263288D-02
MO Center= -7.0D-02, 2.9D-14, -4.1D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.026435 1 Zn s 8 -3.552013 1 Zn s
54 -1.493760 1 Zn dxx 132 1.447084 2 S s
59 -1.349714 1 Zn dzz 57 -1.264400 1 Zn dyy
133 0.871825 2 S px 142 -0.766683 2 S px
48 -0.531649 1 Zn dxx 27 -0.525796 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.160541D-02
MO Center= 1.1D-02, 2.8D-13, -7.0D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.531323 1 Zn s 132 -8.743627 2 S s
133 3.498241 2 S px 24 2.816050 1 Zn px
125 1.680932 2 S s 27 0.884155 1 Zn px
8 -0.825190 1 Zn s 59 -0.627738 1 Zn dzz
57 -0.548757 1 Zn dyy 54 -0.467649 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 2.190636D-03
MO Center= -5.4D-01, -2.0D-14, -2.4D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.666170 1 Zn dxy 28 0.724364 1 Zn py
56 0.722477 1 Zn dxz 134 -0.623407 2 S py
25 -0.358197 1 Zn py 29 0.314085 1 Zn pz
152 -0.313197 2 S dxy 135 -0.270300 2 S pz
16 0.262391 1 Zn py 143 -0.219778 2 S py
Vector 40 Occ=0.000000D+00 E= 8.305006D-03
MO Center= -5.5D-01, -6.1D-13, 1.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.726910 1 Zn dxz 55 -0.748797 1 Zn dxy
29 0.695674 1 Zn pz 135 -0.584214 2 S pz
26 -0.340680 1 Zn pz 28 -0.301658 1 Zn py
17 0.278331 1 Zn pz 144 -0.278116 2 S pz
153 -0.273800 2 S dxz 134 0.253334 2 S py
Vector 41 Occ=0.000000D+00 E= 5.053804D-02
MO Center= -4.4D-01, -4.8D-13, 1.1D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.059542 1 Zn pz 56 0.911980 1 Zn dxz
25 -0.900131 1 Zn py 29 -0.851803 1 Zn pz
17 -0.823867 1 Zn pz 20 -0.663619 1 Zn pz
144 -0.444392 2 S pz 55 -0.398544 1 Zn dxy
28 0.372325 1 Zn py 16 0.360125 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.093589D-02
MO Center= -4.7D-01, -5.4D-14, 3.3D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.047182 1 Zn py 26 0.894810 1 Zn pz
55 0.891566 1 Zn dxy 28 -0.857626 1 Zn py
16 -0.822462 1 Zn py 19 -0.662527 1 Zn py
143 -0.469532 2 S py 56 0.389737 1 Zn dxz
29 -0.374821 1 Zn pz 17 -0.359442 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.187629D-02
MO Center= -1.8D-01, 6.9D-14, -2.0D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.283205 2 S s 7 6.956051 1 Zn s
24 5.367163 1 Zn px 133 4.045827 2 S px
54 1.081005 1 Zn dxx 4 1.012491 1 Zn s
15 -1.012835 1 Zn px 18 -0.903044 1 Zn px
27 -0.858537 1 Zn px 5 0.692039 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.144153D-01
MO Center= 7.5D-01, -8.5D-15, -2.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.193201 1 Zn s 132 -6.415749 2 S s
24 5.064553 1 Zn px 125 -3.829121 2 S s
142 3.168722 2 S px 59 -2.277646 1 Zn dzz
57 -2.251895 1 Zn dyy 5 -1.199200 1 Zn s
4 -1.144610 1 Zn s 8 -0.986329 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.691500D-01
MO Center= -1.2D+00, -1.1D-13, 2.0D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.851768 1 Zn s 54 -6.155399 1 Zn dxx
132 4.038956 2 S s 57 -4.011122 1 Zn dyy
59 -4.017371 1 Zn dzz 8 -2.600444 1 Zn s
24 -2.529933 1 Zn px 5 -2.153837 1 Zn s
142 -1.920334 2 S px 4 -1.779439 1 Zn s
Vector 46 Occ=0.000000D+00 E= 2.055505D-01
MO Center= 1.5D+00, 7.6D-15, 8.9D-15, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.521837 2 S py 134 -2.004585 2 S py
144 1.093542 2 S pz 135 -0.869242 2 S pz
140 -0.822457 2 S py 152 0.469434 2 S dxy
28 0.402466 1 Zn py 141 -0.356643 2 S pz
153 0.203564 2 S dxz 55 0.190005 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.132573D-01
MO Center= 6.7D-01, -2.8D-14, 5.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.574162 1 Zn s 132 -7.481140 2 S s
133 4.152485 2 S px 24 3.558494 1 Zn px
57 -2.563955 1 Zn dyy 59 -2.518691 1 Zn dzz
142 -1.979036 2 S px 125 1.584606 2 S s
8 -1.194281 1 Zn s 139 0.876120 2 S px
Vector 48 Occ=0.000000D+00 E= 2.144825D-01
MO Center= 1.5D+00, 2.3D-14, -5.9D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.619420 2 S pz 135 -2.049198 2 S pz
143 -1.135867 2 S py 134 0.888604 2 S py
141 -0.873353 2 S pz 29 0.414665 1 Zn pz
153 0.399257 2 S dxz 140 0.378714 2 S py
28 -0.179809 1 Zn py 152 -0.173126 2 S dxy
Vector 49 Occ=0.000000D+00 E= 2.405280D-01
MO Center= 1.3D+00, -1.1D-14, 1.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.121359 2 S dyz 156 -0.578661 2 S dzz
7 -0.503337 1 Zn s 142 0.485097 2 S px
133 -0.462506 2 S px 154 0.464393 2 S dyy
125 0.414214 2 S s 58 -0.356147 1 Zn dyz
24 -0.298564 1 Zn px 149 0.234582 2 S dyz
Vector 50 Occ=0.000000D+00 E= 2.416480D-01
MO Center= 1.3D+00, 1.6D-15, 2.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057656 2 S dyz 154 -0.568230 2 S dyy
156 0.568620 2 S dzz 58 -0.333994 1 Zn dyz
149 0.222570 2 S dyz 57 0.179627 1 Zn dyy
59 -0.179387 1 Zn dzz 148 -0.119579 2 S dyy
150 0.119653 2 S dzz 84 0.088456 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 2.982612D-01
MO Center= 1.3D+00, -2.7D-14, -7.1D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.867254 2 S s 132 -2.791671 2 S s
124 -2.092994 2 S s 7 1.992922 1 Zn s
151 -1.811336 2 S dxx 54 -1.591475 1 Zn dxx
154 -1.304376 2 S dyy 156 -1.179008 2 S dzz
24 -0.859210 1 Zn px 27 0.743757 1 Zn px
Vector 52 Occ=0.000000D+00 E= 3.010789D-01
MO Center= 8.5D-01, 4.1D-14, 1.7D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.634329 1 Zn dxy 143 -1.459217 2 S py
152 1.257536 2 S dxy 49 -0.723234 1 Zn dxy
56 0.708696 1 Zn dxz 144 -0.632772 2 S pz
153 0.545307 2 S dxz 134 0.485542 2 S py
31 0.366024 1 Zn dxy 25 0.326506 1 Zn py
Vector 53 Occ=0.000000D+00 E= 3.160593D-01
MO Center= 8.4D-01, 1.6D-14, -3.5D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.613770 1 Zn dxz 144 -1.322448 2 S pz
153 1.275696 2 S dxz 50 -0.799710 1 Zn dxz
55 -0.699784 1 Zn dxy 143 0.573450 2 S py
152 -0.553183 2 S dxy 32 0.407259 1 Zn dxz
135 0.398423 2 S pz 49 0.346782 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.818582D-01
MO Center= 7.9D-01, 3.8D-15, -9.8D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.656572 2 S s 7 -3.440269 1 Zn s
142 -3.390168 2 S px 4 3.129926 1 Zn s
5 2.758197 1 Zn s 24 -2.086559 1 Zn px
57 2.066310 1 Zn dyy 59 2.027906 1 Zn dzz
124 -1.982461 2 S s 132 1.678805 2 S s
Vector 55 Occ=0.000000D+00 E= 4.896095D-01
MO Center= -7.9D-01, -8.6D-16, 1.0D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.892117 1 Zn dyz 58 -1.079961 1 Zn dyz
51 -0.995408 1 Zn dyy 53 0.994927 1 Zn dzz
34 -0.969371 1 Zn dyz 57 0.568304 1 Zn dyy
59 -0.567708 1 Zn dzz 33 0.509742 1 Zn dyy
35 -0.509946 1 Zn dzz 40 0.492811 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.897405D-01
MO Center= -7.9D-01, -3.6D-15, 9.6D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.988590 1 Zn dyz 58 -1.135784 1 Zn dyz
34 -1.018728 1 Zn dyz 53 -0.978759 1 Zn dzz
51 0.911747 1 Zn dyy 59 0.573682 1 Zn dzz
40 0.517983 1 Zn dyz 57 -0.506073 1 Zn dyy
33 -0.496002 1 Zn dyy 35 0.472477 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 5.571640D-01
MO Center= -5.1D-01, -2.2D-15, 2.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.568409 1 Zn dxy 55 -1.443275 1 Zn dxy
31 -1.246877 1 Zn dxy 50 1.113782 1 Zn dxz
152 0.638561 2 S dxy 37 0.633552 1 Zn dxy
56 -0.625872 1 Zn dxz 32 -0.540704 1 Zn dxz
134 0.382921 2 S py 153 0.276910 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.637279D-01
MO Center= -4.7D-01, -8.5D-15, 1.8D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.542959 1 Zn dxz 56 -1.395257 1 Zn dxz
32 -1.234449 1 Zn dxz 49 -1.102746 1 Zn dxy
153 0.683265 2 S dxz 38 0.627642 1 Zn dxz
55 0.605049 1 Zn dxy 31 0.535315 1 Zn dxy
135 0.372737 2 S pz 152 -0.296295 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.132912D-01
MO Center= -8.4D-01, 2.3D-14, -5.9D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.823031 1 Zn s 5 -9.900547 1 Zn s
4 -9.219809 1 Zn s 54 -7.864700 1 Zn dxx
57 -7.581886 1 Zn dyy 59 -7.582677 1 Zn dzz
3 -3.153619 1 Zn s 125 2.861898 2 S s
6 -1.985916 1 Zn s 30 1.943445 1 Zn dxx
Vector 60 Occ=0.000000D+00 E= 7.569031D-01
MO Center= -3.9D-01, -8.6D-15, 7.9D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.511384 1 Zn s 132 -4.931332 2 S s
24 3.392056 1 Zn px 133 2.666477 2 S px
125 2.583872 2 S s 48 -2.452046 1 Zn dxx
4 2.211808 1 Zn s 15 -2.196082 1 Zn px
5 1.979426 1 Zn s 18 -1.701354 1 Zn px
Vector 61 Occ=0.000000D+00 E= 7.615019D-01
MO Center= -7.9D-01, -4.1D-14, -2.0D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.375160 1 Zn fxxy 16 1.325389 1 Zn py
86 -1.245151 1 Zn fyyy 88 -1.244848 1 Zn fyzz
25 -1.068176 1 Zn py 19 0.813171 1 Zn py
13 0.712475 1 Zn py 82 -0.595855 1 Zn fxxz
17 0.574331 1 Zn pz 87 -0.540779 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.626804D-01
MO Center= -8.0D-01, 1.7D-14, -3.9D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.372597 1 Zn fxxz 17 1.325782 1 Zn pz
87 -1.246988 1 Zn fyyz 89 -1.246086 1 Zn fzzz
26 -1.069958 1 Zn pz 20 0.813492 1 Zn pz
14 0.712490 1 Zn pz 81 0.594750 1 Zn fxxy
16 -0.574418 1 Zn py 86 0.540444 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 7.895550D-01
MO Center= -5.7D-01, -6.7D-16, -5.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.949506 1 Zn dxx 4 2.367417 1 Zn s
5 2.242141 1 Zn s 7 -1.855766 1 Zn s
57 1.584496 1 Zn dyy 59 1.581508 1 Zn dzz
132 -1.280953 2 S s 83 -1.242614 1 Zn fxyy
85 -1.240263 1 Zn fxzz 15 1.167280 1 Zn px
Vector 64 Occ=0.000000D+00 E= 1.288648D+00
MO Center= 1.2D+00, -3.6D-15, 5.3D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.050493 2 S s 151 -3.674373 2 S dxx
154 -3.632028 2 S dyy 156 -3.608584 2 S dzz
132 -1.783822 2 S s 123 -1.527325 2 S s
4 1.371088 1 Zn s 142 -1.222051 2 S px
54 -0.870469 1 Zn dxx 124 0.800664 2 S s
Vector 65 Occ=0.000000D+00 E= 1.346483D+00
MO Center= 2.1D-01, 1.9D-15, 1.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.641525 1 Zn fxxy 140 1.091245 2 S py
143 -1.084487 2 S py 137 -1.012217 2 S py
82 0.711928 1 Zn fxxz 134 0.606974 2 S py
86 -0.510467 1 Zn fyyy 88 -0.495739 1 Zn fyzz
141 0.473208 2 S pz 144 -0.470278 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.365015D+00
MO Center= 5.2D-02, 1.4D-14, -2.9D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.739166 1 Zn fxxz 144 -0.967249 2 S pz
141 0.956749 2 S pz 138 -0.909240 2 S pz
81 -0.753334 1 Zn fxxy 87 -0.641503 1 Zn fyyz
135 0.537919 2 S pz 89 -0.495786 1 Zn fzzz
143 0.419482 2 S py 140 -0.414931 2 S py
Vector 67 Occ=0.000000D+00 E= 1.366669D+00
MO Center= -7.4D-01, 1.4D-15, -1.9D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.883353 1 Zn fxyz 83 1.426424 1 Zn fxyy
85 -1.382213 1 Zn fxzz 74 -0.238338 1 Zn fxyz
149 -0.144284 2 S dyz 4 0.125983 1 Zn s
73 -0.117347 1 Zn fxyy 75 0.114816 1 Zn fxzz
5 0.093859 1 Zn s 64 0.081036 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366671D+00
MO Center= -7.4D-01, -1.6D-14, -5.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.808986 1 Zn fxyz 83 -1.441433 1 Zn fxyy
85 1.442307 1 Zn fxzz 74 -0.232194 1 Zn fxyz
149 -0.140656 2 S dyz 73 0.119161 1 Zn fxyy
75 -0.119212 1 Zn fxzz 64 0.078946 1 Zn fxyz
148 0.072079 2 S dyy 150 -0.072324 2 S dzz
Vector 69 Occ=0.000000D+00 E= 1.367157D+00
MO Center= -7.8D-01, -1.1D-14, 4.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.316291 1 Zn fyyz 88 -0.871273 1 Zn fyzz
89 -0.784322 1 Zn fzzz 86 0.283340 1 Zn fyyy
77 -0.193013 1 Zn fyyz 20 0.071849 1 Zn pz
78 0.071782 1 Zn fyzz 67 0.065408 1 Zn fyyz
17 -0.063220 1 Zn pz 79 0.063439 1 Zn fzzz
Vector 70 Occ=0.000000D+00 E= 1.367188D+00
MO Center= -7.7D-01, 9.0D-15, 3.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.330400 1 Zn fyzz 87 0.787772 1 Zn fyyz
86 -0.745246 1 Zn fyyy 89 -0.357703 1 Zn fzzz
82 0.221617 1 Zn fxxz 78 -0.192614 1 Zn fyzz
144 -0.123667 2 S pz 141 0.122374 2 S pz
138 -0.116043 2 S pz 81 -0.102561 1 Zn fxxy
Vector 71 Occ=0.000000D+00 E= 1.471406D+00
MO Center= 6.2D-01, 3.0D-15, -4.1D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.604096 1 Zn s 5 3.851524 1 Zn s
7 -2.332366 1 Zn s 3 2.288432 1 Zn s
57 2.290145 1 Zn dyy 59 2.289674 1 Zn dzz
54 1.979572 1 Zn dxx 48 1.933924 1 Zn dxx
125 -1.718964 2 S s 51 1.570566 1 Zn dyy
Vector 72 Occ=0.000000D+00 E= 1.538806D+00
MO Center= 7.6D-01, -1.7D-15, 2.7D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.536479 2 S py 81 1.447816 1 Zn fxxy
137 1.308355 2 S py 143 1.152243 2 S py
134 -0.669119 2 S py 141 -0.666278 2 S pz
82 0.627835 1 Zn fxxz 138 0.567355 2 S pz
144 0.499657 2 S pz 86 -0.412221 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.567091D+00
MO Center= 9.0D-01, -1.2D-15, 3.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.599224 2 S pz 138 -1.380306 2 S pz
82 -1.326327 1 Zn fxxz 144 -1.192074 2 S pz
135 0.691060 2 S pz 140 -0.693488 2 S py
137 0.598556 2 S py 81 0.575143 1 Zn fxxy
143 0.516931 2 S py 87 0.377536 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.597706D+00
MO Center= -6.2D-01, 1.2D-14, 4.7D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.769999 1 Zn s 5 11.020136 1 Zn s
7 -7.367439 1 Zn s 54 7.106266 1 Zn dxx
57 6.903474 1 Zn dyy 59 6.907787 1 Zn dzz
3 6.667920 1 Zn s 48 5.188434 1 Zn dxx
51 5.045460 1 Zn dyy 53 5.042869 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.848495D+00
MO Center= 6.8D-01, 1.0D-15, -1.9D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.841002 2 S px 4 1.593222 1 Zn s
85 -1.429939 1 Zn fxzz 48 1.338376 1 Zn dxx
83 -1.337514 1 Zn fxyy 136 -1.039164 2 S px
125 0.931117 2 S s 151 -0.891942 2 S dxx
154 -0.829129 2 S dyy 3 0.791822 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.908135D+00
MO Center= 1.4D+00, 8.4D-16, -3.4D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.308568 2 S dyz 155 -0.821512 2 S dyz
148 -0.697391 2 S dyy 150 0.697520 2 S dzz
154 0.438181 2 S dyy 156 -0.437544 2 S dzz
84 0.330308 1 Zn fxyz 83 -0.175615 1 Zn fxyy
85 0.176493 1 Zn fxzz 58 0.092500 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.911257D+00
MO Center= 1.4D+00, 1.2D-15, -2.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.349411 2 S dyz 155 -0.846172 2 S dyz
148 0.700317 2 S dyy 156 0.687810 2 S dzz
139 -0.575345 2 S px 150 -0.565752 2 S dzz
83 0.560020 1 Zn fxyy 125 -0.454850 2 S s
151 0.449130 2 S dxx 48 -0.377524 1 Zn dxx
Vector 78 Occ=0.000000D+00 E= 2.021266D+00
MO Center= 1.3D+00, -8.0D-16, -1.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.723860 2 S dxy 152 -1.414454 2 S dxy
147 0.747531 2 S dxz 81 -0.715443 1 Zn fxxy
153 -0.613360 2 S dxz 49 -0.338148 1 Zn dxy
82 -0.310243 1 Zn fxxz 86 0.293563 1 Zn fyyy
88 0.293373 1 Zn fyzz 55 -0.281177 1 Zn dxy
Vector 79 Occ=0.000000D+00 E= 2.059534D+00
MO Center= 1.3D+00, 3.4D-17, 3.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731578 2 S dxz 153 -1.408384 2 S dxz
146 -0.750877 2 S dxy 82 -0.684469 1 Zn fxxz
152 0.610728 2 S dxy 50 -0.367929 1 Zn dxz
81 0.296811 1 Zn fxxy 87 0.283099 1 Zn fyyz
89 0.282864 1 Zn fzzz 56 -0.260697 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.108354D+00
MO Center= -7.8D-01, 2.8D-16, 1.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.229025 1 Zn dyz 34 -2.699340 1 Zn dyz
39 -1.760115 1 Zn dyy 41 1.760083 1 Zn dzz
52 1.583064 1 Zn dyz 33 1.471328 1 Zn dyy
35 -1.471422 1 Zn dzz 109 1.058802 1 Zn gxxyz
116 1.061512 1 Zn gyyyz 118 1.061433 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108420D+00
MO Center= -7.8D-01, -2.6D-15, 1.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.520145 1 Zn dyz 34 -2.942697 1 Zn dyz
52 1.725820 1 Zn dyz 39 1.615258 1 Zn dyy
41 -1.613720 1 Zn dzz 35 1.355951 1 Zn dzz
33 -1.343343 1 Zn dyy 109 1.154233 1 Zn gxxyz
116 1.156630 1 Zn gyyyz 118 1.157669 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.141736D+00
MO Center= -7.9D-01, 3.0D-16, 1.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.488579 1 Zn dxy 31 -3.782254 1 Zn dxy
49 2.377400 1 Zn dxy 38 1.946120 1 Zn dxz
32 -1.639878 1 Zn dxz 111 1.473693 1 Zn gxyyy
113 1.474184 1 Zn gxyzz 106 1.464473 1 Zn gxxxy
43 -1.355492 1 Zn dxy 50 1.030773 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.145883D+00
MO Center= -7.9D-01, -2.2D-15, 4.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.484842 1 Zn dxz 32 -3.778674 1 Zn dxz
50 2.373136 1 Zn dxz 37 -1.944500 1 Zn dxy
31 1.638325 1 Zn dxy 112 1.471205 1 Zn gxyyz
114 1.471702 1 Zn gxzzz 107 1.462500 1 Zn gxxxz
44 -1.354034 1 Zn dxz 49 -1.028924 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.225157D+00
MO Center= -4.7D-01, 9.3D-16, 1.7D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.820543 1 Zn dxx 132 2.291342 2 S s
36 2.258817 1 Zn dxx 7 -2.127015 1 Zn s
139 1.940158 2 S px 4 -1.898207 1 Zn s
30 -1.844399 1 Zn dxx 24 -1.668923 1 Zn px
5 -1.613923 1 Zn s 85 -1.599677 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 2.363501D+00
MO Center= 5.3D-01, -4.2D-16, 4.2D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.135468 2 S s 7 2.095523 1 Zn s
36 -1.833672 1 Zn dxx 132 -1.791883 2 S s
30 1.656736 1 Zn dxx 24 1.146970 1 Zn px
124 1.096358 2 S s 139 1.068226 2 S px
4 -1.052584 1 Zn s 151 -0.995316 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.588153D+00
MO Center= 1.4D+00, 1.3D-16, 2.3D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.838540 2 S s 125 7.434875 2 S s
151 -3.540494 2 S dxx 154 -3.492026 2 S dyy
156 -3.483007 2 S dzz 123 -3.064183 2 S s
150 -2.860548 2 S dzz 145 -2.844952 2 S dxx
148 -2.846787 2 S dyy 132 -1.441770 2 S s
Vector 87 Occ=0.000000D+00 E= 3.774057D+00
MO Center= -7.8D-01, 6.9D-15, 2.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351445 1 Zn fxxy 76 1.317525 1 Zn fyyy
78 1.316136 1 Zn fyzz 13 -1.169752 1 Zn py
81 -0.801627 1 Zn fxxy 86 -0.805458 1 Zn fyyy
88 -0.804984 1 Zn fyzz 72 0.586026 1 Zn fxxz
77 0.574057 1 Zn fyyz 79 0.570203 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.776267D+00
MO Center= -7.9D-01, 1.6D-15, -3.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349672 1 Zn fxxz 77 1.317787 1 Zn fyyz
79 1.316399 1 Zn fzzz 14 -1.168992 1 Zn pz
82 -0.802290 1 Zn fxxz 87 -0.805490 1 Zn fyyz
89 -0.805007 1 Zn fzzz 71 -0.585256 1 Zn fxxy
76 -0.571958 1 Zn fyyy 78 -0.568043 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.878556D+00
MO Center= -7.1D-01, 3.1D-16, -7.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.523216 1 Zn fxyy 75 1.517565 1 Zn fxzz
70 1.383260 1 Zn fxxx 12 -1.261810 1 Zn px
80 -1.021562 1 Zn fxxx 7 -0.917252 1 Zn s
83 -0.852030 1 Zn fxyy 85 -0.850428 1 Zn fxzz
54 0.562181 1 Zn dxx 125 -0.553234 2 S s
Vector 90 Occ=0.000000D+00 E= 4.153540D+00
MO Center= -8.2D-01, 4.5D-14, 3.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.562813 1 Zn s 3 14.586863 1 Zn s
48 11.136025 1 Zn dxx 51 11.071843 1 Zn dyy
53 11.070346 1 Zn dzz 6 -10.781087 1 Zn s
5 9.084273 1 Zn s 54 5.951284 1 Zn dxx
57 5.960260 1 Zn dyy 59 5.961246 1 Zn dzz
Vector 91 Occ=0.000000D+00 E= 4.704368D+00
MO Center= -7.8D-01, -7.9D-16, -3.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.584103 1 Zn fyzz 88 -1.396764 1 Zn fyzz
77 1.177923 1 Zn fyyz 76 -0.861657 1 Zn fyyy
87 -0.636764 1 Zn fyyz 86 0.469888 1 Zn fyyy
79 -0.390370 1 Zn fzzz 89 0.212818 1 Zn fzzz
68 0.134657 1 Zn fyzz 67 0.061335 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.704369D+00
MO Center= -7.8D-01, -3.8D-16, -5.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.585192 1 Zn fyyz 87 -1.397399 1 Zn fyyz
78 -1.174694 1 Zn fyzz 79 -0.860567 1 Zn fzzz
88 0.634881 1 Zn fyzz 89 0.469252 1 Zn fzzz
76 0.393597 1 Zn fyyy 86 -0.214701 1 Zn fyyy
67 0.134686 1 Zn fyyz 68 -0.061246 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706935D+00
MO Center= -7.8D-01, 9.6D-16, -9.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.918262 1 Zn fxyz 84 -2.132196 1 Zn fxyz
73 -1.241258 1 Zn fxyy 75 1.243090 1 Zn fxzz
83 0.674917 1 Zn fxyy 85 -0.676985 1 Zn fxzz
64 0.204029 1 Zn fxyz 63 -0.064656 1 Zn fxyy
65 0.064707 1 Zn fxzz 155 0.061814 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.706938D+00
MO Center= -7.8D-01, 1.3D-15, -1.5D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.484315 1 Zn fxyz 73 1.962659 1 Zn fxyy
75 -1.955585 1 Zn fxzz 84 -1.351891 1 Zn fxyz
83 -1.070089 1 Zn fxyy 85 1.062101 1 Zn fxzz
64 0.129362 1 Zn fxyz 63 0.102113 1 Zn fxyy
65 -0.101916 1 Zn fxzz 155 0.039188 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.765549D+00
MO Center= -7.6D-01, 4.0D-17, -2.0D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.706973 1 Zn fxxy 81 -1.540105 1 Zn fxxy
72 1.173835 1 Zn fxxz 78 -0.693670 1 Zn fyzz
76 -0.688550 1 Zn fyyy 82 -0.667827 1 Zn fxxz
88 0.442877 1 Zn fyzz 86 0.440142 1 Zn fyyy
79 -0.302676 1 Zn fzzz 77 -0.288500 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.768177D+00
MO Center= -7.6D-01, 1.8D-16, -5.6D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.707533 1 Zn fxxz 82 -1.541961 1 Zn fxxz
71 -1.174075 1 Zn fxxy 79 -0.690522 1 Zn fzzz
77 -0.685635 1 Zn fyyz 81 0.668659 1 Zn fxxy
89 0.441421 1 Zn fzzz 87 0.438814 1 Zn fyyz
78 0.309258 1 Zn fyzz 76 0.295453 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.968382D+00
MO Center= -7.0D-01, -1.6D-16, -2.6D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.750553 1 Zn fxzz 73 1.739843 1 Zn fxyy
83 -1.583036 1 Zn fxyy 85 -1.589059 1 Zn fxzz
70 -1.370636 1 Zn fxxx 48 1.251865 1 Zn dxx
125 -1.127657 2 S s 139 0.845084 2 S px
15 0.727330 1 Zn px 80 0.716783 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.012074D+00
MO Center= -7.8D-01, 7.1D-17, 9.9D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.553842 1 Zn dyz 40 -2.603781 1 Zn dyz
109 -2.297533 1 Zn gxxyz 116 -2.298427 1 Zn gyyyz
118 -2.298664 1 Zn gyzzz 33 -1.923541 1 Zn dyy
35 1.923596 1 Zn dzz 39 1.409394 1 Zn dyy
41 -1.409274 1 Zn dzz 108 1.243683 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.012115D+00
MO Center= -7.8D-01, 3.0D-16, 1.0D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.847164 1 Zn dyz 40 -2.818704 1 Zn dyz
109 -2.487152 1 Zn gxxyz 116 -2.489881 1 Zn gyyyz
118 -2.486609 1 Zn gyzzz 33 1.781925 1 Zn dyy
35 -1.771940 1 Zn dzz 39 -1.316328 1 Zn dyy
41 1.287484 1 Zn dzz 46 1.186365 1 Zn dyz
Vector 100 Occ=0.000000D+00 E= 6.036282D+00
MO Center= -7.9D-01, -1.2D-15, 2.4D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.909518 1 Zn dxy 37 -3.624204 1 Zn dxy
111 -3.156641 1 Zn gxyyy 113 -3.155555 1 Zn gxyzz
106 -3.128745 1 Zn gxxxy 32 2.128735 1 Zn dxz
38 -1.571431 1 Zn dxz 43 1.518155 1 Zn dxy
112 -1.370858 1 Zn gxyyz 114 -1.367822 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039509D+00
MO Center= -7.9D-01, -1.1D-15, 1.6D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.910817 1 Zn dxz 38 -3.625702 1 Zn dxz
112 -3.156686 1 Zn gxyyz 114 -3.155608 1 Zn gxzzz
107 -3.130018 1 Zn gxxxz 31 -2.129297 1 Zn dxy
37 1.572080 1 Zn dxy 44 1.518729 1 Zn dxz
111 1.369122 1 Zn gxyyy 113 1.366103 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119865D+00
MO Center= -8.3D-01, 3.5D-16, 7.4D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.298822 1 Zn dxx 36 -2.536590 1 Zn dxx
105 -2.094010 1 Zn gxxxx 117 1.925365 1 Zn gyyzz
33 -1.651898 1 Zn dyy 35 -1.656533 1 Zn dzz
7 1.506313 1 Zn s 132 -1.458956 2 S s
108 -1.244938 1 Zn gxxyy 110 -1.239988 1 Zn gxxzz
Vector 103 Occ=0.000000D+00 E= 7.115789D+00
MO Center= -7.8D-01, 1.0D-15, -3.1D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.373915 1 Zn gxxyz 108 2.647752 1 Zn gxxyy
110 -2.405296 1 Zn gxxzz 116 -1.137276 1 Zn gyyyz
94 -0.848270 1 Zn gxxyz 118 -0.650612 1 Zn gyzzz
115 -0.436576 1 Zn gyyyy 93 -0.423719 1 Zn gxxyy
119 0.403997 1 Zn gzzzz 95 0.373902 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.115832D+00
MO Center= -7.8D-01, 5.0D-16, -7.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.056130 1 Zn gxxyz 108 -2.696263 1 Zn gxxyy
110 2.681970 1 Zn gxxzz 118 -0.856822 1 Zn gyzzz
116 -0.825356 1 Zn gyyyz 94 -0.798106 1 Zn gxxyz
115 0.505617 1 Zn gyyyy 95 -0.427880 1 Zn gxxzz
93 0.421071 1 Zn gxxyy 119 -0.389062 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.117199D+00
MO Center= -7.8D-01, -1.6D-15, 8.7D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.585369 1 Zn gxyyz 114 -1.859556 1 Zn gxzzz
113 -1.657133 1 Zn gxyzz 111 1.319848 1 Zn gxyyy
97 -1.040258 1 Zn gxyyz 106 -0.783332 1 Zn gxxxy
107 -0.342502 1 Zn gxxxz 99 0.292994 1 Zn gxzzz
98 0.260282 1 Zn gxyzz 96 -0.209712 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.117259D+00
MO Center= -7.8D-01, 3.4D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.327299 1 Zn gxyzz 112 2.601824 1 Zn gxyyz
111 -2.297552 1 Zn gxyyy 98 -0.998578 1 Zn gxyzz
114 -0.439505 1 Zn gxzzz 107 -0.437187 1 Zn gxxxz
97 -0.411553 1 Zn gxyyz 96 0.363075 1 Zn gxyyy
106 0.192600 1 Zn gxxxy 99 0.068598 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.119455D+00
MO Center= -7.8D-01, -1.6D-15, 9.6D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.129506 1 Zn gxxxy 113 -2.869965 1 Zn gxyzz
111 -2.117465 1 Zn gxyyy 114 -1.527200 1 Zn gxzzz
107 1.356314 1 Zn gxxxz 112 0.584672 1 Zn gxyyz
91 -0.488793 1 Zn gxxxy 98 0.457666 1 Zn gxyzz
96 0.338883 1 Zn gxyyy 99 0.243081 1 Zn gxzzz
Vector 108 Occ=0.000000D+00 E= 7.119502D+00
MO Center= -7.8D-01, -5.1D-16, -6.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982755 1 Zn gyyzz 119 -0.794581 1 Zn gzzzz
102 -0.726405 1 Zn gyyzz 115 -0.729707 1 Zn gyyyy
4 -0.537159 1 Zn s 109 0.414795 1 Zn gxxyz
110 0.289411 1 Zn gxxzz 48 -0.205450 1 Zn dxx
51 -0.204244 1 Zn dyy 53 -0.204450 1 Zn dzz
Vector 109 Occ=0.000000D+00 E= 7.119539D+00
MO Center= -7.8D-01, 1.5D-15, 9.9D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.318350 1 Zn gyzzz 116 3.189806 1 Zn gyyyz
103 0.523273 1 Zn gyzzz 101 -0.503338 1 Zn gyyyz
109 0.379544 1 Zn gxxyz 108 0.211364 1 Zn gxxyy
110 -0.188357 1 Zn gxxzz 94 -0.060112 1 Zn gxxyz
115 -0.041464 1 Zn gyyyy 117 0.034982 1 Zn gyyzz
Vector 110 Occ=0.000000D+00 E= 7.121221D+00
MO Center= -7.8D-01, -2.2D-16, 5.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.195306 1 Zn gxxxz 114 -2.461247 1 Zn gxzzz
112 -2.038187 1 Zn gxyyz 113 1.904905 1 Zn gxyzz
106 -1.385140 1 Zn gxxxy 111 0.726477 1 Zn gxyyy
92 -0.499176 1 Zn gxxxz 99 0.392966 1 Zn gxzzz
97 0.326194 1 Zn gxyyz 98 -0.302606 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.142805D+00
MO Center= -7.8D-01, -6.2D-17, 2.1D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.306759 1 Zn gxxzz 108 3.099874 1 Zn gxxyy
105 -1.211047 1 Zn gxxxx 117 -0.812332 1 Zn gyyzz
95 -0.542328 1 Zn gxxzz 93 -0.509690 1 Zn gxxyy
119 -0.427533 1 Zn gzzzz 115 -0.392808 1 Zn gyyyy
3 0.339866 1 Zn s 48 -0.334815 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.841341D+00
MO Center= -8.1D-01, 1.3D-13, -1.2D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.754217 1 Zn s 3 26.586566 1 Zn s
6 -24.032183 1 Zn s 48 19.573563 1 Zn dxx
51 19.434305 1 Zn dyy 53 19.432672 1 Zn dzz
108 -17.277622 1 Zn gxxyy 110 -17.277453 1 Zn gxxzz
117 -17.289348 1 Zn gyyzz 39 -11.728026 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.203696D+01
MO Center= 1.5D+00, 1.9D-17, 9.5D-18, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.033974 2 S s 125 3.305337 2 S s
122 -3.195319 2 S s 145 -2.347903 2 S dxx
148 -2.340949 2 S dyy 150 -2.343087 2 S dzz
123 1.842577 2 S s 154 -1.661520 2 S dyy
156 -1.660718 2 S dzz 151 -1.636346 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.554010D+01
MO Center= -8.1D-01, -2.3D-14, -7.7D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.250271 1 Zn py 22 11.264748 1 Zn py
71 -9.166779 1 Zn fxxy 76 -9.142480 1 Zn fyyy
78 -9.141989 1 Zn fyzz 16 6.836397 1 Zn py
81 -5.989537 1 Zn fxxy 86 -5.997765 1 Zn fyyy
88 -5.997941 1 Zn fyzz 14 5.744256 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.554150D+01
MO Center= -8.1D-01, 2.4D-14, -3.5D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.236494 1 Zn pz 23 11.253027 1 Zn pz
72 -9.157004 1 Zn fxxz 77 -9.133332 1 Zn fyyz
79 -9.132859 1 Zn fzzz 17 6.829348 1 Zn pz
82 -5.983234 1 Zn fxxz 87 -5.991451 1 Zn fyyz
89 -5.991623 1 Zn fzzz 13 -5.738277 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.559160D+01
MO Center= -7.8D-01, 1.3D-14, 1.1D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.095601 1 Zn gxxyz 116 2.095218 1 Zn gyyyz
118 2.094875 1 Zn gyzzz 40 1.941490 1 Zn dyz
94 -1.392557 1 Zn gxxyz 101 -1.390944 1 Zn gyyyz
103 -1.389970 1 Zn gyzzz 108 1.053086 1 Zn gxxyy
115 1.028023 1 Zn gyyyy 34 -0.979399 1 Zn dyz
Vector 117 Occ=0.000000D+00 E= 1.559162D+01
MO Center= -7.8D-01, -7.2D-15, -8.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.996961 1 Zn gxxyz 116 1.996420 1 Zn gyyyz
118 1.996440 1 Zn gyzzz 40 1.850095 1 Zn dyz
94 -1.326997 1 Zn gxxyz 101 -1.324970 1 Zn gyyyz
103 -1.325026 1 Zn gyzzz 108 -1.048644 1 Zn gxxyy
110 1.049570 1 Zn gxxzz 115 -1.048613 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560046D+01
MO Center= -7.3D-01, -4.0D-14, -1.6D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.346061 1 Zn px 21 12.245775 1 Zn px
73 -10.022518 1 Zn fxyy 75 -10.018511 1 Zn fxzz
70 -9.887610 1 Zn fxxx 15 7.372813 1 Zn px
80 -6.450218 1 Zn fxxx 83 -6.427596 1 Zn fxyy
85 -6.429144 1 Zn fxzz 18 5.050135 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560746D+01
MO Center= -7.4D-01, 8.7D-14, 3.4D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.666292 1 Zn gxxxy 111 2.665153 1 Zn gxyyy
113 2.665025 1 Zn gxyzz 37 2.504978 1 Zn dxy
91 -1.754110 1 Zn gxxxy 96 -1.757516 1 Zn gxyyy
98 -1.757151 1 Zn gxyzz 31 -1.289726 1 Zn dxy
107 1.156179 1 Zn gxxxz 112 1.155940 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560932D+01
MO Center= -7.4D-01, -5.1D-14, 1.3D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.664430 1 Zn gxxxz 112 2.663214 1 Zn gxyyz
114 2.663086 1 Zn gxzzz 38 2.503338 1 Zn dxz
92 -1.752583 1 Zn gxxxz 97 -1.755793 1 Zn gxyyz
99 -1.755427 1 Zn gxzzz 32 -1.289499 1 Zn dxz
14 -1.274277 1 Zn pz 106 -1.155371 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565689D+01
MO Center= -7.7D-01, 6.9D-15, -2.4D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.856040 1 Zn gxxxx 36 1.690977 1 Zn dxx
117 -1.339828 1 Zn gyyzz 108 1.190846 1 Zn gxxyy
110 1.179422 1 Zn gxxzz 102 1.144656 1 Zn gyyzz
30 -1.064244 1 Zn dxx 90 -1.062535 1 Zn gxxxx
12 0.866086 1 Zn px 41 -0.770571 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573768D+01
MO Center= -7.8D-01, -3.7D-16, 5.2D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.378170 1 Zn fyyz 77 -1.356164 1 Zn fyyz
68 -1.069500 1 Zn fyzz 69 -0.790281 1 Zn fzzz
78 0.617663 1 Zn fyzz 87 0.552073 1 Zn fyyz
79 0.453512 1 Zn fzzz 66 0.363604 1 Zn fyyy
88 -0.243297 1 Zn fyzz 76 -0.200862 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573768D+01
MO Center= -7.8D-01, -4.0D-16, 1.9D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.374601 1 Zn fyzz 78 -1.358745 1 Zn fyzz
67 1.080014 1 Zn fyyz 66 -0.793856 1 Zn fyyy
77 -0.610069 1 Zn fyyz 88 0.548292 1 Zn fyzz
76 0.450935 1 Zn fyyy 69 -0.353093 1 Zn fzzz
87 0.254430 1 Zn fyyz 79 0.208457 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.574084D+01
MO Center= -7.8D-01, -7.9D-16, -1.9D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.407705 1 Zn fxyz 74 -1.947832 1 Zn fxyz
63 1.284724 1 Zn fxyy 65 -1.269881 1 Zn fxzz
84 0.793658 1 Zn fxyz 75 0.751326 1 Zn fxzz
73 -0.708878 1 Zn fxyy 83 0.316210 1 Zn fxyy
85 -0.278760 1 Zn fxzz 108 -0.045577 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.574084D+01
MO Center= -7.8D-01, -4.1D-15, 3.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.554678 1 Zn fxyz 63 -1.704698 1 Zn fxyy
65 1.703070 1 Zn fxzz 74 -1.460246 1 Zn fxyz
73 0.971611 1 Zn fxyy 75 -0.976258 1 Zn fxzz
84 0.594988 1 Zn fxyz 83 -0.398888 1 Zn fxyy
85 0.394786 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576329D+01
MO Center= -7.9D-01, -1.3D-14, 3.9D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.663185 1 Zn gyyzz 108 7.491031 1 Zn gxxyy
110 7.503399 1 Zn gxxzz 6 7.051423 1 Zn s
4 -4.417078 1 Zn s 33 -4.019558 1 Zn dyy
35 -4.025752 1 Zn dzz 30 -3.932135 1 Zn dxx
115 3.825705 1 Zn gyyyy 119 3.838124 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577124D+01
MO Center= -7.9D-01, 5.7D-15, 3.2D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.476078 1 Zn fxxy 71 -1.241499 1 Zn fxxy
62 1.073704 1 Zn fxxz 81 0.729756 1 Zn fxxy
68 -0.613446 1 Zn fyzz 66 -0.604401 1 Zn fyyy
78 0.552810 1 Zn fyzz 76 0.547639 1 Zn fyyy
72 -0.538355 1 Zn fxxz 82 0.316434 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577254D+01
MO Center= -7.9D-01, 1.3D-16, -1.1D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.476530 1 Zn fxxz 72 -1.238343 1 Zn fxxz
61 -1.073899 1 Zn fxxy 82 0.732257 1 Zn fxxz
69 -0.608679 1 Zn fzzz 67 -0.600023 1 Zn fyyz
79 0.553699 1 Zn fzzz 77 0.548751 1 Zn fyyz
71 0.536981 1 Zn fxxy 81 -0.317539 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.589106D+01
MO Center= -8.2D-01, 3.7D-16, 4.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.789254 1 Zn fxxx 12 1.709560 1 Zn px
65 -1.674399 1 Zn fxzz 63 -1.661409 1 Zn fxyy
83 -1.347902 1 Zn fxyy 85 -1.350974 1 Zn fxzz
21 1.323945 1 Zn px 15 1.099884 1 Zn px
60 1.017359 1 Zn fxxx 18 0.738929 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723082D+01
MO Center= 1.5D+00, -5.0D-17, 5.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261386 2 S py 127 -1.112033 2 S py
137 -0.864955 2 S py 131 0.546969 2 S pz
140 0.535755 2 S py 128 -0.482206 2 S pz
138 -0.375067 2 S pz 143 -0.365100 2 S py
141 0.232317 2 S pz 134 0.213877 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725365D+01
MO Center= 1.5D+00, 9.2D-17, 1.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261763 2 S pz 128 -1.111874 2 S pz
138 -0.866030 2 S pz 130 -0.547132 2 S py
141 0.536076 2 S pz 127 0.482137 2 S py
137 0.375533 2 S py 144 -0.364847 2 S pz
140 -0.232456 2 S py 135 0.213733 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.744767D+01
MO Center= 1.4D+00, 2.3D-17, 1.9D-17, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.396672 2 S px 126 -1.212943 2 S px
136 -1.063203 2 S px 139 0.885894 2 S px
12 0.719700 1 Zn px 4 -0.649773 1 Zn s
15 0.542135 1 Zn px 70 -0.514812 1 Zn fxxx
7 0.502369 1 Zn s 21 0.499616 1 Zn px
Vector 133 Occ=0.000000D+00 E= 1.944021D+01
MO Center= -7.8D-01, -3.7D-15, -3.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.054474 1 Zn gxxyz 109 -3.276875 1 Zn gxxyz
93 3.013949 1 Zn gxxyy 95 -2.675801 1 Zn gxxzz
101 -2.119965 1 Zn gyyyz 108 -1.631992 1 Zn gxxyy
110 1.447484 1 Zn gxxzz 116 1.147994 1 Zn gyyyz
100 -0.477755 1 Zn gyyyy 104 0.470670 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.944024D+01
MO Center= -7.8D-01, 4.0D-15, -1.5D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.671760 1 Zn gxxyz 109 -3.069741 1 Zn gxxyz
93 -3.017881 1 Zn gxxyy 95 3.017415 1 Zn gxxzz
102 -1.741128 1 Zn gyyzz 110 -1.637603 1 Zn gxxzz
108 1.628897 1 Zn gxxyy 103 -1.019755 1 Zn gyzzz
117 0.938189 1 Zn gyyzz 101 -0.871092 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.944041D+01
MO Center= -7.8D-01, 4.8D-15, 1.5D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.760012 1 Zn gxyyz 112 -4.200404 1 Zn gxyyz
99 -2.308527 1 Zn gxzzz 98 -2.198722 1 Zn gxyzz
96 1.370944 1 Zn gxyyy 114 1.249939 1 Zn gxzzz
113 1.190858 1 Zn gxyzz 111 -0.741489 1 Zn gxyyy
91 -0.639735 1 Zn gxxxy 106 0.347284 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.944043D+01
MO Center= -7.8D-01, 4.2D-15, 2.5D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.477701 1 Zn gxyzz 113 -4.048050 1 Zn gxyzz
97 3.014007 1 Zn gxyyz 96 -2.675732 1 Zn gxyyy
112 -1.631125 1 Zn gxyyz 111 1.448251 1 Zn gxyyy
99 -0.586059 1 Zn gxzzz 92 -0.419880 1 Zn gxxxz
114 0.317679 1 Zn gxzzz 107 0.227955 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.944096D+01
MO Center= -7.8D-01, -5.4D-15, -1.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.966371 1 Zn gyzzz 101 -3.355212 1 Zn gyyyz
118 -2.147698 1 Zn gyzzz 94 -1.831810 1 Zn gxxyz
116 1.816356 1 Zn gyyyz 109 0.991289 1 Zn gxxyz
93 -0.919703 1 Zn gxxyy 95 0.812083 1 Zn gxxzz
108 0.496978 1 Zn gxxyy 110 -0.440183 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.944096D+01
MO Center= -7.8D-01, -3.8D-15, 2.5D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.470300 1 Zn gyyzz 117 -2.947661 1 Zn gyyzz
94 1.810385 1 Zn gxxyz 104 -1.070085 1 Zn gzzzz
109 -0.979702 1 Zn gxxyz 93 -0.956159 1 Zn gxxyy
95 0.960035 1 Zn gxxzz 100 -0.750439 1 Zn gyyyy
119 0.586515 1 Zn gzzzz 108 0.531501 1 Zn gxxyy
Vector 139 Occ=0.000000D+00 E= 1.944272D+01
MO Center= -7.8D-01, -5.2D-16, -2.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.707669 1 Zn gxxxy 98 -3.240600 1 Zn gxyzz
96 -2.620546 1 Zn gxyyy 106 -2.012217 1 Zn gxxxy
113 1.751221 1 Zn gxyzz 99 -1.637689 1 Zn gxzzz
92 1.607647 1 Zn gxxxz 111 1.415555 1 Zn gxyyy
114 0.885228 1 Zn gxzzz 107 -0.872498 1 Zn gxxxz
Vector 140 Occ=0.000000D+00 E= 1.944392D+01
MO Center= -7.8D-01, -1.2D-16, 3.8D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.738900 1 Zn gxxxz 99 -2.901042 1 Zn gxzzz
97 -2.492986 1 Zn gxyyz 98 2.068791 1 Zn gxyzz
107 -2.029093 1 Zn gxxxz 91 -1.621257 1 Zn gxxxy
114 1.567600 1 Zn gxzzz 112 1.346693 1 Zn gxyyz
113 -1.118702 1 Zn gxyzz 96 0.928685 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945704D+01
MO Center= -7.8D-01, -1.1D-17, 5.8D-17, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.011367 1 Zn gxxzz 93 3.739293 1 Zn gxxyy
110 -2.171696 1 Zn gxxzz 108 -2.024415 1 Zn gxxyy
90 -1.303167 1 Zn gxxxx 102 -0.973007 1 Zn gyyzz
105 0.724480 1 Zn gxxxx 117 0.513970 1 Zn gyyzz
104 -0.509495 1 Zn gzzzz 100 -0.464134 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491830D+01
MO Center= -7.8D-01, -5.8D-16, -1.3D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.170727 1 Zn py 14 3.977106 1 Zn pz
71 -3.692390 1 Zn fxxy 76 -3.695342 1 Zn fyyy
78 -3.695361 1 Zn fyzz 61 -3.432452 1 Zn fxxy
66 -3.431203 1 Zn fyyy 68 -3.431207 1 Zn fyzz
22 2.641880 1 Zn py 10 1.611533 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491951D+01
MO Center= -7.8D-01, -5.2D-16, 8.1D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.170898 1 Zn pz 13 -3.977180 1 Zn py
72 -3.692537 1 Zn fxxz 77 -3.695473 1 Zn fyyz
79 -3.695454 1 Zn fzzz 62 -3.432442 1 Zn fxxz
67 -3.431202 1 Zn fyyz 69 -3.431219 1 Zn fzzz
23 2.642022 1 Zn pz 11 1.611545 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.499828D+01
MO Center= -7.8D-01, -6.4D-17, -1.3D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.101585 1 Zn px 70 -4.117517 1 Zn fxxx
73 -4.088514 1 Zn fxyy 75 -4.088534 1 Zn fxzz
60 -3.745764 1 Zn fxxx 63 -3.755103 1 Zn fxyy
65 -3.755121 1 Zn fxzz 21 2.963248 1 Zn px
15 1.774142 1 Zn px 9 1.764974 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150764D+01
MO Center= -7.8D-01, -2.3D-16, -2.7D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.192693 1 Zn dyz 34 -16.885845 1 Zn dyz
94 14.326235 1 Zn gxxyz 101 14.326391 1 Zn gyyyz
103 14.326389 1 Zn gyzzz 109 10.620729 1 Zn gxxyz
116 10.620866 1 Zn gyyyz 118 10.620858 1 Zn gyzzz
40 -9.376657 1 Zn dyz 45 2.190665 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150764D+01
MO Center= -7.8D-01, 2.7D-16, 1.7D-18, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.145983 1 Zn dyy 47 -11.047262 1 Zn dzz
33 -8.482015 1 Zn dyy 35 8.404249 1 Zn dzz
95 -7.193230 1 Zn gxxzz 100 7.195573 1 Zn gyyyy
93 7.133362 1 Zn gxxyy 104 -7.131174 1 Zn gzzzz
110 -5.331767 1 Zn gxxzz 115 5.335050 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151516D+01
MO Center= -7.8D-01, -2.9D-17, -8.1D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.722568 1 Zn dxy 31 -15.795493 1 Zn dxy
91 13.379701 1 Zn gxxxy 96 13.381510 1 Zn gxyyy
98 13.381503 1 Zn gxyzz 106 9.933312 1 Zn gxxxy
111 9.931228 1 Zn gxyyy 113 9.931231 1 Zn gxyzz
44 8.989500 1 Zn dxz 37 -8.735708 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151644D+01
MO Center= -7.8D-01, -1.4D-16, 7.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.722582 1 Zn dxz 32 -15.795449 1 Zn dxz
92 13.379691 1 Zn gxxxz 97 13.381527 1 Zn gxyyz
99 13.381520 1 Zn gxzzz 107 9.933305 1 Zn gxxxz
112 9.931188 1 Zn gxyyz 114 9.931191 1 Zn gxzzz
43 -8.989506 1 Zn dxy 38 -8.735764 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153873D+01
MO Center= -7.8D-01, 4.8D-16, -5.7D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.047905 1 Zn dxx 30 -9.987132 1 Zn dxx
90 8.423004 1 Zn gxxxx 102 -8.416236 1 Zn gyyzz
47 -6.608300 1 Zn dzz 45 -6.392751 1 Zn dyy
105 6.276504 1 Zn gxxxx 117 -6.265071 1 Zn gyyzz
36 -5.477593 1 Zn dxx 35 5.070319 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651125D+01
MO Center= -7.8D-01, -1.9D-14, 5.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.112209 1 Zn gxxyy 110 28.113288 1 Zn gxxzz
117 28.125216 1 Zn gyyzz 30 -21.370913 1 Zn dxx
33 -21.390536 1 Zn dyy 35 -21.392239 1 Zn dzz
93 20.714621 1 Zn gxxyy 95 20.716007 1 Zn gxxzz
102 20.724269 1 Zn gyyzz 6 17.292798 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457032D+01
MO Center= -7.8D-01, -4.2D-14, 1.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.876135 1 Zn s 30 -26.245984 1 Zn dxx
33 -26.227661 1 Zn dyy 35 -26.227656 1 Zn dzz
108 25.420759 1 Zn gxxyy 110 25.420759 1 Zn gxxzz
117 25.414280 1 Zn gyyzz 3 20.813849 1 Zn s
6 20.061917 1 Zn s 5 -15.678964 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945449D+02
MO Center= 1.5D+00, -1.0D-18, -5.7D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948858 2 S s 122 -1.733606 2 S s
120 -1.553656 2 S s 124 1.171838 2 S s
123 0.862831 2 S s 125 0.789540 2 S s
145 -0.577082 2 S dxx 148 -0.576190 2 S dyy
150 -0.576206 2 S dzz 154 -0.389875 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496831D+02
MO Center= -7.8D-01, 1.3D-19, -3.8D-20, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028591 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014460D+01
MO Center= 1.5D+00, 4.1D-20, -1.6D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410871 2 S s
Vector 3 Occ=1.000000D+00 E=-4.317896D+01
MO Center= -7.8D-01, 9.0D-17, 5.1D-17, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980310 1 Zn s 3 -0.049722 1 Zn s
108 0.029568 1 Zn gxxyy 110 0.029555 1 Zn gxxzz
117 0.029568 1 Zn gyyzz 4 0.025771 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816124D+01
MO Center= -7.8D-01, 2.2D-15, 9.6D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.916016 1 Zn py 11 0.397202 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816101D+01
MO Center= -7.8D-01, 2.6D-16, -6.4D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.916017 1 Zn pz 10 -0.397203 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816009D+01
MO Center= -7.8D-01, -2.6D-15, -3.5D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509373D+00
MO Center= 1.5D+00, -5.7D-17, -3.0D-16, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595023 2 S s 122 0.518066 2 S s
121 -0.320588 2 S s 120 -0.119686 2 S s
124 0.030825 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427320D+00
MO Center= 1.5D+00, -1.2D-16, 5.3D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708881 2 S px 126 0.378990 2 S px
136 0.055485 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421645D+00
MO Center= 1.5D+00, -5.2D-17, 1.3D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650693 2 S pz 128 0.348670 2 S pz
130 -0.282143 2 S py 127 -0.151184 2 S py
138 0.048019 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418439D+00
MO Center= 1.5D+00, 1.9D-16, 7.7D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650573 2 S py 127 0.346885 2 S py
131 0.282090 2 S pz 128 0.150411 2 S pz
137 0.051435 2 S py
Vector 11 Occ=1.000000D+00 E=-5.381385D+00
MO Center= -7.8D-01, 3.6D-16, -5.2D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639522 1 Zn s 4 0.364707 1 Zn s
30 0.168369 1 Zn dxx 33 0.168902 1 Zn dyy
35 0.168657 1 Zn dzz 5 -0.116082 1 Zn s
48 0.097282 1 Zn dxx 51 0.096836 1 Zn dyy
53 0.096794 1 Zn dzz 2 -0.075909 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.760447D+00
MO Center= -7.8D-01, 9.2D-16, -8.8D-17, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891507 1 Zn py 14 0.386580 1 Zn pz
22 -0.035967 1 Zn py 19 -0.029124 1 Zn py
71 0.025201 1 Zn fxxy 76 0.025208 1 Zn fyyy
78 0.025157 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.759710D+00
MO Center= -7.8D-01, 1.9D-15, -5.2D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891544 1 Zn pz 13 -0.386596 1 Zn py
23 -0.036075 1 Zn pz 20 -0.029232 1 Zn pz
72 0.025256 1 Zn fxxz 77 0.025234 1 Zn fyyz
79 0.025182 1 Zn fzzz
Vector 14 Occ=1.000000D+00 E=-3.759462D+00
MO Center= -7.8D-01, -3.2D-15, 5.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.973704 1 Zn px 21 -0.037450 1 Zn px
18 -0.032415 1 Zn px 73 0.026098 1 Zn fxyy
75 0.025978 1 Zn fxzz 70 0.025675 1 Zn fxxx
Vector 15 Occ=1.000000D+00 E=-9.766638D-01
MO Center= 1.2D-01, -8.3D-16, -2.2D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.708030 1 Zn dxx 124 0.431979 2 S s
33 -0.367466 1 Zn dyy 35 -0.346509 1 Zn dzz
123 -0.232691 2 S s 125 0.199189 2 S s
122 -0.136277 2 S s 48 0.094590 1 Zn dxx
121 0.064516 2 S s 7 -0.058756 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.507304D-01
MO Center= -7.8D-01, 8.5D-15, 5.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.150471 1 Zn dyz 33 -0.609247 1 Zn dyy
35 0.609187 1 Zn dzz 52 0.132840 1 Zn dyz
51 -0.070347 1 Zn dyy 53 0.070340 1 Zn dzz
Vector 17 Occ=1.000000D+00 E=-9.507285D-01
MO Center= -7.8D-01, -4.0D-13, 9.0D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.532115 1 Zn dxz 31 -0.664351 1 Zn dxy
50 0.182379 1 Zn dxz 49 -0.079083 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.507267D-01
MO Center= -7.8D-01, 3.8D-13, -9.0D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.218231 1 Zn dyz 35 -0.580167 1 Zn dzz
33 0.570117 1 Zn dyy 52 0.140620 1 Zn dyz
51 0.067154 1 Zn dyy 53 -0.065623 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.502342D-01
MO Center= -7.8D-01, -3.1D-16, 1.9D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.533110 1 Zn dxy 32 0.664782 1 Zn dxz
49 0.183618 1 Zn dxy 50 0.079620 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180439D-01
MO Center= 4.3D-01, 4.3D-15, -1.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.640129 1 Zn dxx 124 -0.511972 2 S s
35 -0.331740 1 Zn dzz 33 -0.325383 1 Zn dyy
123 0.273303 2 S s 125 -0.246840 2 S s
122 0.160635 2 S s 121 -0.075913 2 S s
48 0.067736 1 Zn dxx 151 -0.055080 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.917684D-01
MO Center= 5.9D-01, -4.7D-15, 9.1D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.396167 2 S px 4 0.355458 1 Zn s
125 0.193983 2 S s 136 0.190592 2 S px
124 0.179446 2 S s 3 0.175662 1 Zn s
129 -0.136556 2 S px 142 0.123867 2 S px
123 -0.095108 2 S s 6 -0.080013 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.204108D-01
MO Center= 1.3D+00, 1.1D-14, -2.4D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.535876 2 S pz 144 0.283892 2 S pz
138 0.255177 2 S pz 140 -0.232369 2 S py
131 -0.175317 2 S pz 32 -0.122796 1 Zn dxz
143 -0.123101 2 S py 137 -0.110647 2 S py
128 -0.091458 2 S pz 17 0.077394 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.579204D-01
MO Center= -6.0D-01, -4.2D-15, -7.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.362800 2 S px 4 -0.323918 1 Zn s
15 -0.203804 1 Zn px 142 0.191299 2 S px
18 -0.177070 1 Zn px 136 0.168917 2 S px
3 -0.131843 1 Zn s 30 0.132460 1 Zn dxx
129 -0.117784 2 S px 24 -0.100274 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.419519D-01
MO Center= 1.1D+00, 2.4D-14, 2.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.442616 2 S py 143 0.368200 2 S py
137 0.208661 2 S py 141 0.191925 2 S pz
144 0.159661 2 S pz 130 -0.151134 2 S py
16 0.111296 1 Zn py 31 -0.096659 1 Zn dxy
19 0.095849 1 Zn py 138 0.090482 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.132227D-01
MO Center= -8.0D-01, -8.9D-14, 2.1D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.478808 1 Zn pz 17 0.353833 1 Zn pz
20 0.296772 1 Zn pz 25 -0.207611 1 Zn py
141 -0.175590 2 S pz 144 -0.171888 2 S pz
16 -0.153509 1 Zn py 19 -0.128594 1 Zn py
138 -0.081199 2 S pz 153 -0.080479 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.095786D-01
MO Center= -6.2D-01, 5.7D-14, 4.7D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.508356 1 Zn py 16 0.335104 1 Zn py
19 0.280606 1 Zn py 143 -0.257494 2 S py
140 -0.232047 2 S py 26 0.220433 1 Zn pz
17 0.145227 1 Zn pz 20 0.121757 1 Zn pz
144 -0.111644 2 S pz 137 -0.100737 2 S py
Vector 27 Occ=0.000000D+00 E=-1.374958D-01
MO Center= -5.8D-02, -3.9D-14, -8.6D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.092053 1 Zn px 7 1.065979 1 Zn s
132 -0.838976 2 S s 125 -0.398833 2 S s
27 0.379532 1 Zn px 8 0.350109 1 Zn s
133 0.266120 2 S px 124 -0.239168 2 S s
142 0.190608 2 S px 139 0.142366 2 S px
Vector 28 Occ=0.000000D+00 E=-1.238844D-01
MO Center= -2.0D+00, -2.0D-12, 3.9D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.892011 1 Zn s 4 0.613293 1 Zn s
132 0.591946 2 S s 24 -0.497951 1 Zn px
142 -0.276125 2 S px 5 0.266024 1 Zn s
27 -0.196294 1 Zn px 133 -0.182894 2 S px
30 -0.165163 1 Zn dxx 35 -0.146974 1 Zn dzz
Vector 29 Occ=0.000000D+00 E=-8.573875D-02
MO Center= -4.7D-01, 8.5D-13, -1.9D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.943219 1 Zn pz 28 -0.417327 1 Zn py
17 -0.239382 1 Zn pz 26 -0.202088 1 Zn pz
20 -0.194794 1 Zn pz 135 0.179374 2 S pz
56 -0.138655 1 Zn dxz 16 0.106517 1 Zn py
25 0.088961 1 Zn py 19 0.086588 1 Zn py
Vector 30 Occ=0.000000D+00 E=-8.535321D-02
MO Center= -2.5D-01, 4.2D-14, 7.7D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.847599 1 Zn py 29 0.376624 1 Zn pz
16 -0.277959 1 Zn py 134 0.260440 2 S py
19 -0.225035 1 Zn py 25 -0.131970 1 Zn py
55 -0.125386 1 Zn dxy 17 -0.122830 1 Zn pz
135 0.114799 2 S pz 20 -0.099534 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.496426D-02
MO Center= 1.9D+00, -1.7D-13, 6.0D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.937535 1 Zn s 132 -2.683835 2 S s
24 1.810454 1 Zn px 142 0.951896 2 S px
27 -0.413491 1 Zn px 133 -0.379226 2 S px
8 -0.260250 1 Zn s 59 -0.255472 1 Zn dzz
54 -0.211186 1 Zn dxx 57 -0.205441 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.147177D-02
MO Center= -4.9D-01, -4.1D-12, 6.2D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.164983 2 S px 132 -1.966810 2 S s
24 1.423742 1 Zn px 27 -1.106027 1 Zn px
7 1.070750 1 Zn s 59 0.459183 1 Zn dzz
57 0.375946 1 Zn dyy 8 0.265611 1 Zn s
54 0.261803 1 Zn dxx 15 0.255950 1 Zn px
Vector 33 Occ=0.000000D+00 E=-4.686420D-02
MO Center= 4.3D-01, 1.0D-12, 4.6D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.847718 2 S py 143 -0.835533 2 S py
135 0.804362 2 S pz 28 -0.732116 1 Zn py
55 0.388660 1 Zn dxy 144 -0.363861 2 S pz
25 -0.322901 1 Zn py 29 -0.318456 1 Zn pz
140 -0.227991 2 S py 56 0.169082 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.448178D-02
MO Center= 7.3D-01, 2.2D-12, -5.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.008877 2 S pz 144 -0.983352 2 S pz
134 -0.873933 2 S py 29 -0.628532 1 Zn pz
26 -0.462917 1 Zn pz 143 0.427667 2 S py
56 0.358607 1 Zn dxz 28 0.273691 1 Zn py
25 0.201122 1 Zn py 17 0.179922 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.089013D-02
MO Center= 5.0D-01, 7.2D-13, -1.6D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.197244 2 S s 8 -2.253686 1 Zn s
24 -1.514493 1 Zn px 27 -1.007054 1 Zn px
133 -0.913380 2 S px 125 -0.796634 2 S s
142 -0.760319 2 S px 59 -0.696274 1 Zn dzz
54 -0.659515 1 Zn dxx 58 0.563580 1 Zn dyz
Vector 36 Occ=0.000000D+00 E=-1.665171D-02
MO Center= -7.0D-01, -2.7D-14, 8.0D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.209678 1 Zn dyz 57 -0.648780 1 Zn dyy
59 0.646953 1 Zn dzz 155 0.117450 2 S dyz
52 -0.105758 1 Zn dyz 40 -0.104237 1 Zn dyz
34 -0.074175 1 Zn dyz 154 -0.062828 2 S dyy
156 0.062968 2 S dzz 53 -0.056934 1 Zn dzz
Vector 37 Occ=0.000000D+00 E=-1.657104D-02
MO Center= -4.6D-01, -2.3D-13, 5.6D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.974251 2 S s 7 1.618377 1 Zn s
8 -1.444404 1 Zn s 58 -1.155772 1 Zn dyz
57 -1.114449 1 Zn dyy 54 -0.717744 1 Zn dxx
24 -0.657931 1 Zn px 133 -0.369192 2 S px
125 -0.342161 2 S s 27 -0.297213 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.425420D-02
MO Center= -1.2D+00, -1.3D-12, 2.2D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.588988 1 Zn s 132 -6.463240 2 S s
133 3.242370 2 S px 8 -2.595112 1 Zn s
24 2.041069 1 Zn px 59 -1.344681 1 Zn dzz
57 -1.205189 1 Zn dyy 54 -1.191514 1 Zn dxx
125 1.016969 2 S s 27 0.599618 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.556974D-02
MO Center= -5.8D-01, 8.2D-14, 3.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.894546 1 Zn dxy 56 0.821145 1 Zn dxz
28 0.547224 1 Zn py 143 -0.522731 2 S py
134 -0.351649 2 S py 152 -0.246246 2 S dxy
29 0.237086 1 Zn pz 144 -0.226582 2 S pz
16 0.215967 1 Zn py 25 -0.169266 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.043006D-02
MO Center= -6.9D-01, 1.2D-12, -2.8D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.723574 1 Zn dxz 55 -0.746782 1 Zn dxy
29 0.679551 1 Zn pz 26 -0.479754 1 Zn pz
135 -0.415214 2 S pz 144 -0.362438 2 S pz
17 0.338978 1 Zn pz 28 -0.294645 1 Zn py
20 0.266469 1 Zn pz 153 -0.264404 2 S dxz
Vector 41 Occ=0.000000D+00 E= 4.039475D-02
MO Center= -4.1D-01, 2.3D-13, -6.1D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.115642 1 Zn py 28 -0.927517 1 Zn py
26 0.916939 1 Zn pz 16 -0.850724 1 Zn py
55 0.735135 1 Zn dxy 19 -0.684412 1 Zn py
29 -0.402150 1 Zn pz 17 -0.368667 1 Zn pz
56 0.318261 1 Zn dxz 13 -0.304428 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.149609D-02
MO Center= -4.1D-01, 1.2D-12, -2.9D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.037385 1 Zn pz 56 0.979065 1 Zn dxz
25 -0.882932 1 Zn py 29 -0.849242 1 Zn pz
17 -0.802267 1 Zn pz 20 -0.646773 1 Zn pz
144 -0.451068 2 S pz 55 -0.424476 1 Zn dxy
28 0.367941 1 Zn py 16 0.347717 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.382833D-02
MO Center= -6.1D-02, -1.9D-13, 6.1D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.899817 1 Zn s 132 -7.810706 2 S s
24 5.714216 1 Zn px 133 4.278605 2 S px
54 1.152321 1 Zn dxx 15 -1.027432 1 Zn px
4 0.999488 1 Zn s 18 -0.921845 1 Zn px
27 -0.887940 1 Zn px 5 0.677232 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.217211D-01
MO Center= 1.0D+00, 3.6D-14, -9.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.448056 1 Zn s 132 -5.030249 2 S s
24 4.130824 1 Zn px 125 -3.570375 2 S s
142 3.210586 2 S px 57 -2.498926 1 Zn dyy
59 -2.504309 1 Zn dzz 5 -1.444222 1 Zn s
4 -1.436729 1 Zn s 8 -1.094725 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.755922D-01
MO Center= -1.2D+00, 1.3D-13, -3.4D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.418805 1 Zn s 54 -6.374333 1 Zn dxx
132 4.376584 2 S s 57 -3.967098 1 Zn dyy
59 -3.982147 1 Zn dzz 24 -2.789365 1 Zn px
8 -2.563530 1 Zn s 142 -2.252255 2 S px
5 -2.238847 1 Zn s 4 -1.782778 1 Zn s
Vector 46 Occ=0.000000D+00 E= 1.871808D-01
MO Center= 1.5D+00, 4.0D-14, 1.8D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.833376 2 S py 134 -2.250463 2 S py
144 1.229087 2 S pz 140 -0.990385 2 S py
135 -0.976172 2 S pz 28 0.493303 1 Zn py
141 -0.429613 2 S pz 29 0.213991 1 Zn pz
152 0.200930 2 S dxy 49 -0.161433 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.122542D-01
MO Center= 1.5D+00, 1.7D-14, -4.3D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.699625 2 S pz 135 -2.088761 2 S pz
143 -1.171104 2 S py 141 -0.914114 2 S pz
134 0.906155 2 S py 29 0.433022 1 Zn pz
140 0.396549 2 S py 153 0.323244 2 S dxz
28 -0.187847 1 Zn py 152 -0.140213 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.189784D-01
MO Center= 5.6D-01, 4.0D-15, -1.2D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.723834 1 Zn s 132 -7.523036 2 S s
133 4.159053 2 S px 24 3.752412 1 Zn px
57 -2.617213 1 Zn dyy 59 -2.601796 1 Zn dzz
142 -1.923813 2 S px 125 1.307720 2 S s
8 -1.225373 1 Zn s 139 0.914709 2 S px
Vector 49 Occ=0.000000D+00 E= 2.771255D-01
MO Center= 1.4D+00, 3.8D-15, -6.1D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075463 2 S dyz 154 -0.574346 2 S dyy
156 0.574449 2 S dzz 58 -0.296982 1 Zn dyz
149 0.206366 2 S dyz 57 0.158665 1 Zn dyy
59 -0.158564 1 Zn dzz 148 -0.110220 2 S dyy
150 0.110218 2 S dzz 84 0.094744 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.894957D-01
MO Center= 1.3D+00, 7.5D-15, -1.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.686604 2 S s 155 1.105624 2 S dyz
156 -0.958654 2 S dzz 132 -0.774093 2 S s
124 -0.690571 2 S s 151 -0.536931 2 S dxx
54 -0.456887 1 Zn dxx 7 0.388445 1 Zn s
58 -0.292879 1 Zn dyz 24 -0.288383 1 Zn px
Vector 51 Occ=0.000000D+00 E= 2.984881D-01
MO Center= 1.2D+00, 6.0D-15, -4.3D-14, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.187739 2 S s 132 -3.026338 2 S s
7 2.327812 1 Zn s 124 -2.160613 2 S s
151 -1.842988 2 S dxx 54 -1.640257 1 Zn dxx
154 -1.472723 2 S dyy 156 -1.177014 2 S dzz
59 -0.777163 1 Zn dzz 24 -0.727002 1 Zn px
Vector 52 Occ=0.000000D+00 E= 3.188763D-01
MO Center= 8.2D-01, 1.1D-14, 2.4D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.580241 1 Zn dxy 152 1.333315 2 S dxy
143 -0.998472 2 S py 49 -0.826785 1 Zn dxy
56 0.685000 1 Zn dxz 153 0.577969 2 S dxz
144 -0.432774 2 S pz 31 0.424525 1 Zn dxy
50 -0.358405 1 Zn dxz 146 0.266132 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.297836D-01
MO Center= 8.0D-01, 1.2D-14, -2.5D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.644400 1 Zn dxz 153 1.292776 2 S dxz
144 -1.185828 2 S pz 50 -0.853152 1 Zn dxz
55 -0.712815 1 Zn dxy 152 -0.560390 2 S dxy
143 0.514072 2 S py 32 0.434295 1 Zn dxz
49 0.369813 1 Zn dxy 26 0.301608 1 Zn pz
Vector 54 Occ=0.000000D+00 E= 4.815384D-01
MO Center= 1.9D-01, -3.7D-15, 8.8D-17, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.923224 2 S s 7 -3.366388 1 Zn s
4 2.907441 1 Zn s 5 2.707639 1 Zn s
142 -2.584284 2 S px 57 2.351941 1 Zn dyy
59 1.696699 1 Zn dzz 24 -1.669444 1 Zn px
124 -1.474527 2 S s 132 1.404161 2 S s
Vector 55 Occ=0.000000D+00 E= 4.913198D-01
MO Center= -7.9D-01, 4.9D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.877576 1 Zn dyz 58 -1.076968 1 Zn dyz
51 -1.002666 1 Zn dyy 53 1.002516 1 Zn dzz
34 -0.960225 1 Zn dyz 57 0.575446 1 Zn dyy
59 -0.574715 1 Zn dzz 33 0.512632 1 Zn dyy
35 -0.512851 1 Zn dzz 40 0.489275 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.948814D-01
MO Center= -2.0D-01, 4.3D-15, -1.5D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.499277 2 S s 7 -2.474745 1 Zn s
4 2.145218 1 Zn s 142 -2.020498 2 S px
5 1.892646 1 Zn s 59 1.873149 1 Zn dzz
52 1.580187 1 Zn dyz 24 -1.268759 1 Zn px
124 -1.139083 2 S s 132 1.136167 2 S s
Vector 57 Occ=0.000000D+00 E= 5.544072D-01
MO Center= -4.7D-01, 3.9D-15, -1.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.537676 1 Zn dxy 55 -1.375754 1 Zn dxy
31 -1.237906 1 Zn dxy 50 1.100231 1 Zn dxz
152 0.714130 2 S dxy 37 0.629100 1 Zn dxy
56 -0.596463 1 Zn dxz 32 -0.536703 1 Zn dxz
134 0.314551 2 S py 153 0.309623 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.644372D-01
MO Center= -4.4D-01, 1.2D-15, -3.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.522307 1 Zn dxz 56 -1.373267 1 Zn dxz
32 -1.216313 1 Zn dxz 49 -1.093582 1 Zn dxy
153 0.713842 2 S dxz 38 0.613881 1 Zn dxz
55 0.595406 1 Zn dxy 31 0.527351 1 Zn dxy
135 0.364671 2 S pz 152 -0.309491 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.188572D-01
MO Center= -7.2D-01, 3.8D-14, -3.7D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -10.014999 1 Zn s 5 9.712405 1 Zn s
4 9.121496 1 Zn s 54 7.708911 1 Zn dxx
57 7.304751 1 Zn dyy 59 7.338185 1 Zn dzz
3 3.118847 1 Zn s 125 -2.875100 2 S s
6 1.889729 1 Zn s 33 -1.891056 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.566479D-01
MO Center= -4.3D-01, 1.2D-15, -4.0D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.134615 1 Zn s 132 -5.127524 2 S s
24 3.469929 1 Zn px 133 2.681129 2 S px
48 -2.607196 1 Zn dxx 125 2.573373 2 S s
15 -2.121182 1 Zn px 18 -1.660020 1 Zn px
4 1.612287 1 Zn s 5 1.422865 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.724624D-01
MO Center= -8.0D-01, 3.1D-15, -1.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.362626 1 Zn fxxy 16 1.315192 1 Zn py
86 -1.241894 1 Zn fyyy 88 -1.241819 1 Zn fyzz
25 -1.060414 1 Zn py 19 0.805674 1 Zn py
13 0.711878 1 Zn py 82 -0.590964 1 Zn fxxz
17 0.570418 1 Zn pz 87 -0.539444 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.757005D-01
MO Center= -7.9D-01, -1.1D-14, 2.4D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.365591 1 Zn fxxz 17 1.319458 1 Zn pz
87 -1.242081 1 Zn fyyz 89 -1.241649 1 Zn fzzz
26 -1.064563 1 Zn pz 20 0.809179 1 Zn pz
14 0.712373 1 Zn pz 81 0.592245 1 Zn fxxy
16 -0.572228 1 Zn py 86 0.538614 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.143900D-01
MO Center= -6.4D-01, -6.2D-15, 6.4D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.068243 1 Zn dxx 4 2.706140 1 Zn s
5 2.530804 1 Zn s 7 -2.497011 1 Zn s
57 1.846563 1 Zn dyy 59 1.847618 1 Zn dzz
83 -1.286940 1 Zn fxyy 85 -1.285939 1 Zn fxzz
15 1.263140 1 Zn px 80 -1.192171 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.285019D+00
MO Center= 1.3D+00, 2.7D-15, -1.3D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.922141 2 S s 151 -3.714199 2 S dxx
154 -3.628665 2 S dyy 156 -3.636621 2 S dzz
132 -1.856218 2 S s 123 -1.574841 2 S s
142 -1.092739 2 S px 4 1.060940 1 Zn s
124 1.041392 2 S s 54 -0.954263 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369251D+00
MO Center= -7.8D-01, 9.6D-15, -2.4D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.114230 1 Zn fyzz 87 1.295470 1 Zn fyyz
86 -0.727627 1 Zn fyyy 89 -0.382141 1 Zn fzzz
78 -0.175739 1 Zn fyzz 82 -0.135431 1 Zn fxxz
77 -0.105737 1 Zn fyyz 144 0.069744 2 S pz
19 0.068196 1 Zn py 141 -0.067828 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.369256D+00
MO Center= -7.8D-01, 3.7D-15, -5.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.133226 1 Zn fyyz 88 -1.226494 1 Zn fyzz
89 -0.713161 1 Zn fzzz 86 0.451943 1 Zn fyyy
77 -0.176691 1 Zn fyyz 78 0.102804 1 Zn fyzz
81 -0.091802 1 Zn fxxy 20 0.064614 1 Zn pz
67 0.060235 1 Zn fyyz 17 -0.058810 1 Zn pz
Vector 67 Occ=0.000000D+00 E= 1.370405D+00
MO Center= -7.4D-01, -1.2D-14, 2.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.056266 1 Zn fxyz 83 1.311896 1 Zn fxyy
85 -1.313905 1 Zn fxzz 74 -0.251033 1 Zn fxyz
125 -0.231420 2 S s 149 -0.134138 2 S dyz
73 -0.108502 1 Zn fxyy 75 0.107174 1 Zn fxzz
156 0.092634 2 S dzz 64 0.085895 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.370407D+00
MO Center= -7.4D-01, -6.1D-15, 1.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.626880 1 Zn fxyz 83 -1.528615 1 Zn fxyy
85 1.528710 1 Zn fxzz 74 -0.215759 1 Zn fxyz
73 0.125586 1 Zn fxyy 75 -0.125529 1 Zn fxzz
149 -0.114264 2 S dyz 64 0.073828 1 Zn fxyz
150 -0.067386 2 S dzz 148 0.065701 2 S dyy
Vector 69 Occ=0.000000D+00 E= 1.375882D+00
MO Center= 8.2D-05, -6.7D-15, 1.1D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.799215 1 Zn fxxz 144 -0.924007 2 S pz
141 0.901156 2 S pz 138 -0.869406 2 S pz
81 -0.781494 1 Zn fxxy 89 -0.570711 1 Zn fzzz
135 0.511148 2 S pz 87 -0.490257 1 Zn fyyz
88 0.404679 1 Zn fyzz 143 0.401072 2 S py
Vector 70 Occ=0.000000D+00 E= 1.380349D+00
MO Center= -6.6D-02, 7.2D-15, -1.8D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.851895 1 Zn fxxy 143 -0.849661 2 S py
137 -0.820314 2 S py 140 0.821065 2 S py
82 0.803438 1 Zn fxxz 88 -0.603633 1 Zn fyzz
86 -0.551035 1 Zn fyyy 134 0.471599 2 S py
144 -0.368788 2 S pz 138 -0.356038 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.490572D+00
MO Center= 5.0D-01, 2.3D-15, -1.7D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.168990 1 Zn s 5 4.259027 1 Zn s
57 2.523875 1 Zn dyy 59 2.521914 1 Zn dzz
7 -2.508329 1 Zn s 3 2.495036 1 Zn s
54 2.181947 1 Zn dxx 48 2.042052 1 Zn dxx
51 1.733042 1 Zn dyy 53 1.735251 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.578431D+00
MO Center= 9.5D-01, 1.7D-15, -2.5D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.620530 2 S pz 138 -1.410561 2 S pz
82 -1.269795 1 Zn fxxz 144 -1.203627 2 S pz
140 -0.703447 2 S py 135 0.698114 2 S pz
137 0.612314 2 S py 81 0.551206 1 Zn fxxy
143 0.522468 2 S py 87 0.360087 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.592162D+00
MO Center= 1.0D+00, -9.2D-16, 3.0D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.633803 2 S py 137 -1.448126 2 S py
81 -1.203625 1 Zn fxxy 143 -1.204281 2 S py
141 0.709221 2 S pz 134 0.704306 2 S py
138 -0.628609 2 S pz 82 -0.522478 1 Zn fxxz
144 -0.522777 2 S pz 86 0.344400 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.609858D+00
MO Center= -5.9D-01, 1.3D-14, 1.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.650990 1 Zn s 5 10.935954 1 Zn s
7 -7.238751 1 Zn s 54 7.102827 1 Zn dxx
57 6.847458 1 Zn dyy 59 6.841893 1 Zn dzz
3 6.623567 1 Zn s 48 5.130912 1 Zn dxx
51 5.023133 1 Zn dyy 53 5.026032 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.873366D+00
MO Center= 6.5D-01, -1.4D-15, 3.1D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.985196 2 S px 4 1.557346 1 Zn s
83 -1.429774 1 Zn fxyy 48 1.418805 1 Zn dxx
85 -1.424504 1 Zn fxzz 136 -1.136865 2 S px
151 -1.030688 2 S dxx 125 0.994941 2 S s
145 -0.808878 2 S dxx 3 0.798487 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.965606D+00
MO Center= 1.4D+00, 2.8D-16, -2.9D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401280 2 S dyz 155 -0.857813 2 S dyz
150 -0.723950 2 S dzz 148 0.587294 2 S dyy
154 -0.500215 2 S dyy 84 0.314662 1 Zn fxyz
156 0.302479 2 S dzz 125 0.239314 2 S s
85 -0.190964 1 Zn fxzz 124 0.161816 2 S s
Vector 77 Occ=0.000000D+00 E= 1.981933D+00
MO Center= 1.4D+00, 2.2D-15, -4.0D-15, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.311518 2 S dyz 155 -0.805761 2 S dyz
148 -0.700760 2 S dyy 150 0.700815 2 S dzz
154 0.430492 2 S dyy 156 -0.430598 2 S dzz
84 0.291256 1 Zn fxyz 83 -0.155665 1 Zn fxyy
85 0.155586 1 Zn fxzz 58 0.089294 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.085106D+00
MO Center= 1.3D+00, -1.0D-15, -1.6D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.738837 2 S dxz 153 -1.395093 2 S dxz
146 -0.754457 2 S dxy 82 -0.658488 1 Zn fxxz
152 0.605308 2 S dxy 50 -0.351669 1 Zn dxz
81 0.285696 1 Zn fxxy 87 0.272471 1 Zn fyyz
89 0.271994 1 Zn fzzz 56 -0.263113 1 Zn dxz
Vector 79 Occ=0.000000D+00 E= 2.103453D+00
MO Center= 1.3D+00, 2.2D-15, -2.6D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.742384 2 S dxy 152 -1.392474 2 S dxy
147 0.755991 2 S dxz 81 -0.642459 1 Zn fxxy
153 -0.604173 2 S dxz 49 -0.440316 1 Zn dxy
37 -0.341350 1 Zn dxy 31 0.336289 1 Zn dxy
82 -0.278765 1 Zn fxxz 86 0.267680 1 Zn fyyy
Vector 80 Occ=0.000000D+00 E= 2.111366D+00
MO Center= -7.8D-01, -4.9D-16, -2.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.452310 1 Zn dyz 34 -2.883476 1 Zn dyz
52 1.691802 1 Zn dyz 41 -1.671180 1 Zn dzz
39 1.624616 1 Zn dyy 35 1.391955 1 Zn dzz
33 -1.360798 1 Zn dyy 109 1.130943 1 Zn gxxyz
116 1.132000 1 Zn gyyyz 118 1.132477 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.111423D+00
MO Center= -7.8D-01, 1.0D-16, 4.7D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.296245 1 Zn dyz 34 -2.753238 1 Zn dyz
39 -1.726606 1 Zn dyy 41 1.726197 1 Zn dzz
52 1.615829 1 Zn dyz 33 1.442137 1 Zn dyy
35 -1.441871 1 Zn dzz 109 1.079778 1 Zn gxxyz
116 1.081098 1 Zn gyyyz 118 1.081071 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.152883D+00
MO Center= -7.9D-01, -8.3D-16, -2.5D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.467177 1 Zn dxy 31 -3.757119 1 Zn dxy
49 2.351504 1 Zn dxy 38 1.935725 1 Zn dxz
32 -1.628041 1 Zn dxz 106 1.453009 1 Zn gxxxy
111 1.459378 1 Zn gxyyy 113 1.459755 1 Zn gxyzz
43 -1.349289 1 Zn dxy 50 1.018958 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.158024D+00
MO Center= -8.0D-01, -2.0D-15, 3.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.477226 1 Zn dxz 32 -3.768760 1 Zn dxz
50 2.374084 1 Zn dxz 37 -1.940078 1 Zn dxy
31 1.633085 1 Zn dxy 112 1.462085 1 Zn gxyyz
114 1.462480 1 Zn gxzzz 107 1.454593 1 Zn gxxxz
44 -1.352345 1 Zn dxz 49 -1.028740 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.245608D+00
MO Center= -5.7D-01, 1.3D-15, 2.7D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.903318 1 Zn dxx 132 2.366762 2 S s
36 2.338548 1 Zn dxx 7 -2.290412 1 Zn s
30 -1.953865 1 Zn dxx 139 1.870415 2 S px
24 -1.709647 1 Zn px 4 -1.600333 1 Zn s
83 -1.533557 1 Zn fxyy 85 -1.533259 1 Zn fxzz
Vector 85 Occ=0.000000D+00 E= 2.390375D+00
MO Center= 6.4D-01, 6.6D-16, -3.1D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.225319 2 S s 7 -1.962337 1 Zn s
36 1.695595 1 Zn dxx 132 1.651879 2 S s
30 -1.539466 1 Zn dxx 4 1.133533 1 Zn s
139 -1.138292 2 S px 24 -1.059014 1 Zn px
124 -1.044164 2 S s 151 1.021681 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.600759D+00
MO Center= 1.4D+00, 3.4D-17, 5.7D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.787995 2 S s 125 7.299376 2 S s
151 -3.497382 2 S dxx 154 -3.421445 2 S dyy
156 -3.432288 2 S dzz 123 -3.041889 2 S s
148 -2.847956 2 S dyy 150 -2.830651 2 S dzz
145 -2.815364 2 S dxx 132 -1.443085 2 S s
Vector 87 Occ=0.000000D+00 E= 3.774102D+00
MO Center= -7.8D-01, 2.5D-15, 1.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.353055 1 Zn fxxy 76 1.322823 1 Zn fyyy
78 1.322492 1 Zn fyzz 13 -1.175511 1 Zn py
86 -0.805566 1 Zn fyyy 88 -0.805464 1 Zn fyzz
81 -0.801015 1 Zn fxxy 72 0.587035 1 Zn fxxz
77 0.574559 1 Zn fyyz 79 0.573655 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774783D+00
MO Center= -7.8D-01, 5.6D-16, -6.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.354026 1 Zn fxxz 77 1.323282 1 Zn fyyz
79 1.323047 1 Zn fzzz 14 -1.176304 1 Zn pz
87 -0.805372 1 Zn fyyz 89 -0.805262 1 Zn fzzz
82 -0.800761 1 Zn fxxz 71 -0.587454 1 Zn fxxy
76 -0.574211 1 Zn fyyy 78 -0.573529 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.882187D+00
MO Center= -7.0D-01, -1.7D-16, 1.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.526776 1 Zn fxyy 75 1.527243 1 Zn fxzz
70 1.380175 1 Zn fxxx 12 -1.262222 1 Zn px
7 -1.039080 1 Zn s 80 -1.021464 1 Zn fxxx
83 -0.854123 1 Zn fxyy 85 -0.853703 1 Zn fxzz
4 0.770099 1 Zn s 54 0.690602 1 Zn dxx
Vector 90 Occ=0.000000D+00 E= 4.170214D+00
MO Center= -8.3D-01, 5.0D-14, 1.2D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.386373 1 Zn s 3 14.462472 1 Zn s
48 11.052876 1 Zn dxx 51 10.980706 1 Zn dyy
53 10.983993 1 Zn dzz 6 -10.674608 1 Zn s
5 9.036050 1 Zn s 54 5.904604 1 Zn dxx
57 5.919415 1 Zn dyy 59 5.916722 1 Zn dzz
Vector 91 Occ=0.000000D+00 E= 4.700640D+00
MO Center= -7.8D-01, 7.7D-17, -5.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.764536 1 Zn fyyz 87 -1.495171 1 Zn fyyz
79 -0.920343 1 Zn fzzz 78 -0.652086 1 Zn fyzz
89 0.501803 1 Zn fzzz 88 0.352140 1 Zn fyzz
76 0.218518 1 Zn fyyy 67 0.143520 1 Zn fyyz
86 -0.119673 1 Zn fyyy 69 -0.047890 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700642D+00
MO Center= -7.8D-01, -4.6D-16, -6.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.763390 1 Zn fyzz 88 -1.494004 1 Zn fyzz
76 -0.921488 1 Zn fyyy 77 0.654081 1 Zn fyyz
86 0.502971 1 Zn fyyy 87 -0.354177 1 Zn fyyz
79 -0.216523 1 Zn fzzz 68 0.143506 1 Zn fyzz
89 0.117636 1 Zn fzzz 66 -0.047905 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704227D+00
MO Center= -7.8D-01, 4.2D-16, 1.1D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.442763 1 Zn fxyz 84 -1.874374 1 Zn fxyz
73 1.557012 1 Zn fxyy 75 -1.553711 1 Zn fxzz
83 -0.848962 1 Zn fxyy 85 0.844634 1 Zn fxzz
64 0.178718 1 Zn fxyz 63 0.080790 1 Zn fxyy
65 -0.080692 1 Zn fxzz 155 0.054384 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704259D+00
MO Center= -7.8D-01, -2.2D-16, 3.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.110727 1 Zn fxyz 73 -1.721413 1 Zn fxyy
75 1.721354 1 Zn fxzz 84 -1.693665 1 Zn fxyz
83 0.937260 1 Zn fxyy 85 -0.937184 1 Zn fxzz
64 0.161483 1 Zn fxyz 63 -0.089361 1 Zn fxyy
65 0.089359 1 Zn fxzz 155 0.049343 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.765327D+00
MO Center= -7.6D-01, -3.9D-17, -4.6D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.708203 1 Zn fxxy 81 -1.544651 1 Zn fxxy
72 1.173709 1 Zn fxxz 76 -0.688666 1 Zn fyyy
78 -0.691449 1 Zn fyzz 82 -0.669430 1 Zn fxxz
86 0.439903 1 Zn fyyy 88 0.441401 1 Zn fyzz
79 -0.300665 1 Zn fzzz 77 -0.293056 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.765821D+00
MO Center= -7.6D-01, 2.4D-17, -1.9D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.708062 1 Zn fxxz 82 -1.543775 1 Zn fxxz
71 -1.173648 1 Zn fxxy 77 -0.687426 1 Zn fyyz
79 -0.690143 1 Zn fzzz 81 0.669064 1 Zn fxxy
87 0.439166 1 Zn fyyz 89 0.440630 1 Zn fzzz
78 0.304617 1 Zn fyzz 76 0.296870 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.968770D+00
MO Center= -7.0D-01, 4.0D-17, -4.4D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.740935 1 Zn fxyy 75 1.744375 1 Zn fxzz
83 -1.584331 1 Zn fxyy 85 -1.586287 1 Zn fxzz
70 -1.373303 1 Zn fxxx 48 1.250495 1 Zn dxx
125 -1.125174 2 S s 139 0.849917 2 S px
15 0.725946 1 Zn px 80 0.723041 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.009365D+00
MO Center= -7.8D-01, 1.7D-16, 4.0D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.539506 1 Zn dyz 40 -2.595772 1 Zn dyz
109 -2.289037 1 Zn gxxyz 116 -2.288525 1 Zn gyyyz
118 -2.288670 1 Zn gyzzz 33 -1.932143 1 Zn dyy
35 1.932523 1 Zn dzz 39 1.416912 1 Zn dyy
41 -1.417322 1 Zn dzz 108 1.249492 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.009395D+00
MO Center= -7.8D-01, 4.1D-16, 5.8D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.864583 1 Zn dyz 40 -2.834170 1 Zn dyz
109 -2.499325 1 Zn gxxyz 116 -2.499725 1 Zn gyyyz
118 -2.497852 1 Zn gyzzz 35 -1.782906 1 Zn dzz
33 1.756517 1 Zn dyy 41 1.313410 1 Zn dzz
39 -1.282297 1 Zn dyy 46 1.193395 1 Zn dyz
Vector 100 Occ=0.000000D+00 E= 6.039570D+00
MO Center= -7.9D-01, -4.7D-16, -7.8D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.917690 1 Zn dxy 37 -3.635056 1 Zn dxy
111 -3.159302 1 Zn gxyyy 113 -3.159111 1 Zn gxyzz
106 -3.131069 1 Zn gxxxy 32 2.130392 1 Zn dxz
38 -1.574742 1 Zn dxz 43 1.523208 1 Zn dxy
112 -1.369019 1 Zn gxyyz 114 -1.368487 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040824D+00
MO Center= -7.9D-01, -1.1D-16, 9.1D-18, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.920273 1 Zn dxz 38 -3.638272 1 Zn dxz
112 -3.160133 1 Zn gxyyz 114 -3.159971 1 Zn gxzzz
107 -3.132150 1 Zn gxxxz 31 -2.131511 1 Zn dxy
37 1.576135 1 Zn dxy 44 1.524407 1 Zn dxz
111 1.369063 1 Zn gxyyy 113 1.368604 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.123560D+00
MO Center= -8.3D-01, 7.3D-16, -4.3D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.295792 1 Zn dxx 36 -2.501378 1 Zn dxx
105 -2.056913 1 Zn gxxxx 117 2.005046 1 Zn gyyzz
33 -1.677185 1 Zn dyy 35 -1.658897 1 Zn dzz
7 1.542529 1 Zn s 132 -1.462351 2 S s
39 1.259486 1 Zn dyy 41 1.245822 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.111800D+00
MO Center= -7.8D-01, 4.3D-16, 9.0D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.370100 1 Zn gxxyz 108 2.606401 1 Zn gxxyy
110 -2.470243 1 Zn gxxzz 116 -1.066922 1 Zn gyyyz
94 -0.849096 1 Zn gxxyz 118 -0.722234 1 Zn gyzzz
115 -0.435746 1 Zn gyyyy 93 -0.419935 1 Zn gxxyy
119 0.409952 1 Zn gzzzz 95 0.382762 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.111814D+00
MO Center= -7.8D-01, 1.1D-16, 9.6D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.077492 1 Zn gxxyz 108 -2.690826 1 Zn gxxyy
110 2.681503 1 Zn gxxzz 118 -0.856390 1 Zn gyzzz
116 -0.835268 1 Zn gyyyz 94 -0.802829 1 Zn gxxyz
115 0.488569 1 Zn gyyyy 95 -0.427050 1 Zn gxxzz
93 0.422396 1 Zn gxxyy 119 -0.406372 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.112686D+00
MO Center= -7.8D-01, -1.8D-15, 4.5D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.612890 1 Zn gxyyz 114 -2.107543 1 Zn gxzzz
113 -2.061778 1 Zn gxyzz 97 -1.045693 1 Zn gxyyz
111 0.902233 1 Zn gxyyy 99 0.333087 1 Zn gxzzz
98 0.325685 1 Zn gxyzz 106 -0.219178 1 Zn gxxxy
96 -0.142953 1 Zn gxyyy 107 -0.098641 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.112690D+00
MO Center= -7.8D-01, 4.5D-16, 6.3D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.493586 1 Zn gxyzz 112 2.343604 1 Zn gxyyz
111 -2.236232 1 Zn gxyyy 98 -1.026604 1 Zn gxyzz
114 -0.623746 1 Zn gxzzz 97 -0.370748 1 Zn gxyyz
96 0.353661 1 Zn gxyyy 107 -0.160491 1 Zn gxxxz
99 0.098418 1 Zn gxzzz 106 0.073089 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.114236D+00
MO Center= -7.8D-01, -4.7D-16, -3.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.984959 1 Zn gyyzz 119 -0.788666 1 Zn gzzzz
115 -0.744222 1 Zn gyyyy 102 -0.730849 1 Zn gyyzz
4 -0.526005 1 Zn s 109 0.299907 1 Zn gxxyz
110 0.225056 1 Zn gxxzz 48 -0.199766 1 Zn dxx
51 -0.198533 1 Zn dyy 53 -0.198889 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.114271D+00
MO Center= -7.8D-01, 1.1D-15, -3.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.304719 1 Zn gyzzz 116 3.213693 1 Zn gyyyz
103 0.522038 1 Zn gyzzz 101 -0.507953 1 Zn gyyyz
109 0.268445 1 Zn gxxyz 108 0.146066 1 Zn gxxyy
110 -0.137733 1 Zn gxxzz 94 -0.042632 1 Zn gxxyz
115 -0.028746 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.115822D+00
MO Center= -7.8D-01, 1.9D-16, 2.0D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.218809 1 Zn gxxxy 113 -2.529762 1 Zn gxyzz
111 -2.318762 1 Zn gxyyy 107 1.395071 1 Zn gxxxz
114 -1.176435 1 Zn gxzzz 112 -0.582062 1 Zn gxyyz
91 -0.503501 1 Zn gxxxy 98 0.404385 1 Zn gxyzz
96 0.370995 1 Zn gxyyy 92 -0.218223 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117049D+00
MO Center= -7.8D-01, -1.4D-17, 9.0D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.221854 1 Zn gxxxz 114 -2.413776 1 Zn gxzzz
112 -2.256537 1 Zn gxyyz 106 -1.396463 1 Zn gxxxy
113 1.355667 1 Zn gxyzz 111 0.920346 1 Zn gxyyy
92 -0.504124 1 Zn gxxxz 99 0.385876 1 Zn gxzzz
97 0.360986 1 Zn gxyyz 91 0.218505 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.139007D+00
MO Center= -7.8D-01, -5.2D-17, 1.9D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.313437 1 Zn gxxzz 108 3.184104 1 Zn gxxyy
105 -1.190861 1 Zn gxxxx 117 -0.770775 1 Zn gyyzz
95 -0.521376 1 Zn gxxzz 93 -0.500736 1 Zn gxxyy
119 -0.398484 1 Zn gzzzz 48 -0.385264 1 Zn dxx
115 -0.376100 1 Zn gyyyy 3 0.273130 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.863459D+00
MO Center= -8.1D-01, 1.3D-13, -1.1D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.819807 1 Zn s 3 26.636041 1 Zn s
6 -24.075789 1 Zn s 48 19.597658 1 Zn dxx
51 19.470718 1 Zn dyy 53 19.474258 1 Zn dzz
108 -17.291203 1 Zn gxxyy 110 -17.283821 1 Zn gxxzz
117 -17.297213 1 Zn gyyzz 39 -11.746645 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.209661D+01
MO Center= 1.5D+00, 2.5D-17, 8.3D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.042348 2 S s 125 3.301179 2 S s
122 -3.192546 2 S s 145 -2.351304 2 S dxx
148 -2.350982 2 S dyy 150 -2.345437 2 S dzz
123 1.841452 2 S s 154 -1.658062 2 S dyy
156 -1.660582 2 S dzz 151 -1.635346 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553597D+01
MO Center= -8.2D-01, 2.8D-14, -4.5D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.290691 1 Zn pz 23 11.298540 1 Zn pz
72 -9.191886 1 Zn fxxz 77 -9.169911 1 Zn fyyz
79 -9.170030 1 Zn fzzz 17 6.857616 1 Zn pz
82 -6.008817 1 Zn fxxz 87 -6.016532 1 Zn fyyz
89 -6.016492 1 Zn fzzz 13 -5.604218 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553612D+01
MO Center= -8.2D-01, -4.7D-14, -5.4D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.283301 1 Zn py 22 11.292416 1 Zn py
71 -9.186028 1 Zn fxxy 76 -9.165208 1 Zn fyyy
78 -9.165303 1 Zn fyzz 16 6.853730 1 Zn py
81 -6.005698 1 Zn fxxy 86 -6.013047 1 Zn fyyy
88 -6.013013 1 Zn fyzz 14 5.600952 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558869D+01
MO Center= -7.8D-01, -1.6D-14, -2.4D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.925806 1 Zn gxxyz 116 1.925360 1 Zn gyyyz
118 1.925394 1 Zn gyzzz 40 1.785050 1 Zn dyz
94 -1.280451 1 Zn gxxyz 101 -1.278842 1 Zn gyyyz
103 -1.278897 1 Zn gyzzz 108 -1.080455 1 Zn gxxyy
110 1.081366 1 Zn gxxzz 115 -1.080505 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.558870D+01
MO Center= -7.8D-01, 4.6D-15, 5.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.161714 1 Zn gxxyz 116 2.161414 1 Zn gyyyz
118 2.161045 1 Zn gyzzz 40 2.003710 1 Zn dyz
94 -1.437306 1 Zn gxxyz 101 -1.435824 1 Zn gyyyz
103 -1.435227 1 Zn gyzzz 34 -1.009662 1 Zn dyz
110 -0.980608 1 Zn gxxzz 119 -0.970931 1 Zn gzzzz
Vector 118 Occ=0.000000D+00 E= 1.560041D+01
MO Center= -7.4D-01, -2.5D-14, 1.9D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.382124 1 Zn px 21 12.275905 1 Zn px
73 -10.051618 1 Zn fxyy 75 -10.052724 1 Zn fxzz
70 -9.907032 1 Zn fxxx 15 7.392509 1 Zn px
80 -6.468861 1 Zn fxxx 83 -6.443427 1 Zn fxyy
85 -6.443022 1 Zn fxzz 18 5.064099 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560806D+01
MO Center= -7.3D-01, 1.5D-14, 2.7D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.649810 1 Zn gxxxy 111 2.648751 1 Zn gxyyy
113 2.648637 1 Zn gxyzz 37 2.492313 1 Zn dxy
91 -1.744201 1 Zn gxxxy 96 -1.748172 1 Zn gxyyy
98 -1.748011 1 Zn gxyzz 13 -1.378583 1 Zn py
31 -1.282233 1 Zn dxy 22 -1.175839 1 Zn py
Vector 120 Occ=0.000000D+00 E= 1.560807D+01
MO Center= -7.3D-01, 1.1D-14, -1.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.651975 1 Zn gxxxz 112 2.650773 1 Zn gxyyz
114 2.650659 1 Zn gxzzz 38 2.493961 1 Zn dxz
92 -1.745019 1 Zn gxxxz 97 -1.748970 1 Zn gxyyz
99 -1.748810 1 Zn gxzzz 14 -1.306976 1 Zn pz
32 -1.283810 1 Zn dxz 106 -1.181720 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565726D+01
MO Center= -7.5D-01, 2.3D-16, -3.3D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.763510 1 Zn gxxxx 36 1.649809 1 Zn dxx
117 -1.543706 1 Zn gyyzz 102 1.109958 1 Zn gyyzz
90 -1.086802 1 Zn gxxxx 108 0.990970 1 Zn gxxyy
110 0.990690 1 Zn gxxzz 30 -0.960708 1 Zn dxx
39 -0.817719 1 Zn dyy 41 -0.817610 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573672D+01
MO Center= -7.8D-01, -2.4D-16, 4.8D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.494783 1 Zn fyyz 77 -1.425795 1 Zn fyyz
69 -0.828761 1 Zn fzzz 68 -0.763173 1 Zn fyzz
87 0.576670 1 Zn fyyz 79 0.471784 1 Zn fzzz
78 0.433219 1 Zn fyzz 66 0.260189 1 Zn fyyy
89 -0.193952 1 Zn fzzz 88 -0.178091 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573672D+01
MO Center= -7.8D-01, -4.8D-16, 1.7D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.490568 1 Zn fyzz 78 -1.420867 1 Zn fyzz
66 -0.832979 1 Zn fyyy 67 0.771817 1 Zn fyyz
88 0.577138 1 Zn fyzz 76 0.476714 1 Zn fyyy
77 -0.443342 1 Zn fyyz 69 -0.251546 1 Zn fzzz
86 -0.193485 1 Zn fyyy 87 0.177121 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.574055D+01
MO Center= -7.8D-01, 3.0D-17, -3.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.274094 1 Zn fxyz 74 -1.870880 1 Zn fxyz
63 1.364703 1 Zn fxyy 65 -1.358945 1 Zn fxzz
73 -0.780776 1 Zn fxyy 75 0.775569 1 Zn fxzz
84 0.762298 1 Zn fxyz 83 0.317794 1 Zn fxyy
85 -0.316345 1 Zn fxzz 108 -0.072761 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.574056D+01
MO Center= -7.8D-01, -3.3D-15, 1.5D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.723773 1 Zn fxyz 63 -1.637274 1 Zn fxyy
65 1.636938 1 Zn fxzz 74 -1.556420 1 Zn fxyz
73 0.935608 1 Zn fxyy 75 -0.935344 1 Zn fxzz
84 0.634175 1 Zn fxyz 83 -0.381221 1 Zn fxyy
85 0.381111 1 Zn fxzz 116 -0.027408 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.576016D+01
MO Center= -7.9D-01, 3.0D-14, 2.4D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.622176 1 Zn gyyzz 108 7.526982 1 Zn gxxyy
110 7.522871 1 Zn gxxzz 6 7.056084 1 Zn s
4 -4.414552 1 Zn s 33 -4.015396 1 Zn dyy
35 -4.013169 1 Zn dzz 30 -3.961401 1 Zn dxx
115 3.813399 1 Zn gyyyy 119 3.809414 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577155D+01
MO Center= -7.9D-01, 2.0D-15, 1.7D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.476111 1 Zn fxxy 71 -1.253375 1 Zn fxxy
62 1.073780 1 Zn fxxz 81 0.722412 1 Zn fxxy
68 -0.613851 1 Zn fyzz 66 -0.605268 1 Zn fyyy
72 -0.543542 1 Zn fxxz 78 0.540875 1 Zn fyzz
76 0.535978 1 Zn fyyy 82 0.313264 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577205D+01
MO Center= -7.9D-01, -1.7D-16, -4.2D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.476394 1 Zn fxxz 72 -1.251251 1 Zn fxxz
61 -1.073903 1 Zn fxxy 82 0.723731 1 Zn fxxz
69 -0.609378 1 Zn fzzz 67 -0.600987 1 Zn fyyz
71 0.542604 1 Zn fxxy 79 0.540599 1 Zn fzzz
77 0.535813 1 Zn fyyz 81 -0.313864 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.589110D+01
MO Center= -8.2D-01, 3.7D-16, -1.0D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.803469 1 Zn fxxx 12 1.729975 1 Zn px
63 -1.665286 1 Zn fxyy 65 -1.671916 1 Zn fxzz
83 -1.357988 1 Zn fxyy 85 -1.359532 1 Zn fxzz
21 1.341499 1 Zn px 15 1.110332 1 Zn px
60 1.016707 1 Zn fxxx 18 0.746275 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726528D+01
MO Center= 1.5D+00, 3.8D-17, -6.9D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261968 2 S pz 128 -1.111780 2 S pz
138 -0.867235 2 S pz 130 -0.547269 2 S py
141 0.536563 2 S pz 127 0.482138 2 S py
137 0.376088 2 S py 144 -0.365035 2 S pz
140 -0.232688 2 S py 135 0.213869 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728717D+01
MO Center= 1.5D+00, 1.5D-17, -1.4D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261453 2 S py 127 -1.112086 2 S py
137 -0.867874 2 S py 131 0.547046 2 S pz
140 0.537149 2 S py 128 -0.482271 2 S pz
138 -0.376366 2 S pz 143 -0.365471 2 S py
141 0.232942 2 S pz 134 0.214326 2 S py
Vector 132 Occ=0.000000D+00 E= 1.746628D+01
MO Center= 1.4D+00, 2.1D-17, 1.3D-17, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.397073 2 S px 126 -1.212812 2 S px
136 -1.065508 2 S px 139 0.887500 2 S px
12 0.718350 1 Zn px 4 -0.651339 1 Zn s
15 0.541574 1 Zn px 70 -0.513659 1 Zn fxxx
7 0.503561 1 Zn s 21 0.498435 1 Zn px
Vector 133 Occ=0.000000D+00 E= 1.943959D+01
MO Center= -7.8D-01, 9.7D-15, 3.1D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.848358 1 Zn gyyyz 94 -3.145902 1 Zn gxxyz
103 -2.799926 1 Zn gyzzz 116 -2.082969 1 Zn gyyyz
109 1.702227 1 Zn gxxyz 93 -1.517135 1 Zn gxxyy
118 1.515255 1 Zn gyzzz 95 1.403022 1 Zn gxxzz
108 0.822153 1 Zn gxxyy 110 -0.757926 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943960D+01
MO Center= -7.8D-01, 1.6D-14, -2.8D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.027064 1 Zn gyyzz 94 -2.851260 1 Zn gxxyz
117 -2.707864 1 Zn gyyzz 93 1.536024 1 Zn gxxyy
109 1.542803 1 Zn gxxyz 95 -1.532653 1 Zn gxxzz
100 -1.092167 1 Zn gyyyy 110 0.842223 1 Zn gxxzz
108 -0.818223 1 Zn gxxyy 103 0.709776 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943975D+01
MO Center= -7.8D-01, -1.9D-14, 2.8D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.703044 1 Zn gxyyz 112 -4.168411 1 Zn gxyyz
98 -2.555640 1 Zn gxyzz 99 -2.426860 1 Zn gxzzz
113 1.383304 1 Zn gxyzz 114 1.313438 1 Zn gxzzz
96 1.183922 1 Zn gxyyy 111 -0.640379 1 Zn gxyyy
91 -0.332821 1 Zn gxxxy 106 0.180678 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943975D+01
MO Center= -7.8D-01, -3.0D-15, 3.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.526101 1 Zn gxyzz 113 -4.072884 1 Zn gxyzz
97 3.005666 1 Zn gxyyz 96 -2.618799 1 Zn gxyyy
112 -1.626297 1 Zn gxyyz 111 1.417079 1 Zn gxyyy
99 -0.739124 1 Zn gxzzz 114 0.400214 1 Zn gxzzz
92 -0.263417 1 Zn gxxxz 107 0.143002 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.944002D+01
MO Center= -7.8D-01, -3.2D-15, -1.5D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.569716 1 Zn gxxyz 109 -3.013385 1 Zn gxxyz
103 -2.816223 1 Zn gyzzz 93 2.653362 1 Zn gxxyy
95 -2.448625 1 Zn gxxzz 118 1.524744 1 Zn gyzzz
108 -1.435568 1 Zn gxxyy 110 1.324763 1 Zn gxxzz
101 0.959727 1 Zn gyyyz 116 -0.518869 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.944003D+01
MO Center= -7.8D-01, -7.2D-16, -1.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.143951 1 Zn gxxyz 93 -2.808233 1 Zn gxxyy
95 2.807687 1 Zn gxxzz 109 -2.783036 1 Zn gxxyz
102 2.763896 1 Zn gyyzz 108 1.526447 1 Zn gxxyy
110 -1.511940 1 Zn gxxzz 117 -1.488760 1 Zn gyyzz
101 -0.998725 1 Zn gyyyz 104 -0.927681 1 Zn gzzzz
Vector 139 Occ=0.000000D+00 E= 1.944262D+01
MO Center= -7.8D-01, -2.3D-16, -2.3D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.748456 1 Zn gxxxy 98 -3.046987 1 Zn gxyzz
96 -2.724774 1 Zn gxyyy 106 -2.033768 1 Zn gxxxy
113 1.646062 1 Zn gxyzz 92 1.624667 1 Zn gxxxz
111 1.471721 1 Zn gxyyy 99 -1.440758 1 Zn gxzzz
107 -0.881482 1 Zn gxxxz 114 0.778437 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944341D+01
MO Center= -7.8D-01, -1.1D-16, 3.7D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.754053 1 Zn gxxxz 99 -2.872960 1 Zn gxzzz
97 -2.618660 1 Zn gxyyz 107 -2.036658 1 Zn gxxxz
98 1.750595 1 Zn gxyzz 91 -1.627085 1 Zn gxxxy
114 1.552052 1 Zn gxzzz 112 1.414462 1 Zn gxyyz
96 1.039996 1 Zn gxyyy 113 -0.946139 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945677D+01
MO Center= -7.8D-01, -4.1D-18, 4.6D-17, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.967666 1 Zn gxxzz 93 3.788022 1 Zn gxxyy
110 -2.145366 1 Zn gxxzz 108 -2.048268 1 Zn gxxyy
90 -1.303912 1 Zn gxxxx 102 -0.972605 1 Zn gyyzz
105 0.725760 1 Zn gxxxx 117 0.515700 1 Zn gyyzz
104 -0.501768 1 Zn gzzzz 100 -0.471776 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491787D+01
MO Center= -7.8D-01, -7.9D-16, -3.3D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169803 1 Zn py 14 3.974826 1 Zn pz
71 -3.691649 1 Zn fxxy 76 -3.694464 1 Zn fyyy
78 -3.694455 1 Zn fyzz 61 -3.432603 1 Zn fxxy
66 -3.431401 1 Zn fyyy 68 -3.431418 1 Zn fyzz
22 2.640768 1 Zn py 10 1.611557 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491791D+01
MO Center= -7.8D-01, -2.7D-16, 1.0D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169517 1 Zn pz 13 -3.974702 1 Zn py
72 -3.691453 1 Zn fxxz 77 -3.694273 1 Zn fyyz
79 -3.694225 1 Zn fzzz 62 -3.432559 1 Zn fxxz
67 -3.431377 1 Zn fyyz 69 -3.431407 1 Zn fzzz
23 2.640538 1 Zn pz 11 1.611538 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.499953D+01
MO Center= -7.8D-01, 2.1D-16, -3.9D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.101109 1 Zn px 70 -4.117298 1 Zn fxxx
73 -4.088099 1 Zn fxyy 75 -4.088030 1 Zn fxzz
60 -3.745702 1 Zn fxxx 63 -3.755141 1 Zn fxyy
65 -3.755187 1 Zn fxzz 21 2.962856 1 Zn px
15 1.773862 1 Zn px 9 1.764951 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150508D+01
MO Center= -7.8D-01, -4.2D-16, -6.6D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.007324 1 Zn dyz 34 -15.984885 1 Zn dyz
94 13.560974 1 Zn gxxyz 101 13.561281 1 Zn gyyyz
103 13.561297 1 Zn gyzzz 109 10.054248 1 Zn gxxyz
116 10.054179 1 Zn gyyyz 118 10.054157 1 Zn gyzzz
40 -8.875148 1 Zn dyz 45 -4.148468 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150508D+01
MO Center= -7.8D-01, -4.7D-17, -7.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.521620 1 Zn dyy 47 -10.485670 1 Zn dzz
46 8.313808 1 Zn dyz 33 -8.005035 1 Zn dyy
35 7.979824 1 Zn dzz 93 6.766927 1 Zn gxxyy
95 -6.794025 1 Zn gxxzz 100 6.791826 1 Zn gyyyy
104 -6.769441 1 Zn gzzzz 34 -6.326139 1 Zn dyz
Vector 147 Occ=0.000000D+00 E= 4.151422D+01
MO Center= -7.8D-01, 5.1D-16, 4.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.731379 1 Zn dxy 31 -15.803067 1 Zn dxy
91 13.385290 1 Zn gxxxy 96 13.387212 1 Zn gxyyy
98 13.387228 1 Zn gxyzz 106 9.938320 1 Zn gxxxy
111 9.936078 1 Zn gxyyy 113 9.936061 1 Zn gxyzz
44 8.968667 1 Zn dxz 37 -8.738724 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151469D+01
MO Center= -7.8D-01, 1.2D-16, 8.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.731339 1 Zn dxz 32 -15.803166 1 Zn dxz
92 13.385302 1 Zn gxxxz 97 13.387274 1 Zn gxyyz
99 13.387289 1 Zn gxzzz 107 9.938358 1 Zn gxxxz
112 9.936047 1 Zn gxyyz 114 9.936031 1 Zn gxzzz
43 -8.968650 1 Zn dxy 38 -8.738684 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153772D+01
MO Center= -7.8D-01, -6.1D-16, -3.2D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.045390 1 Zn dxx 30 -9.979661 1 Zn dxx
90 8.419259 1 Zn gxxxx 102 -8.425836 1 Zn gyyzz
47 -6.528896 1 Zn dzz 45 -6.480309 1 Zn dyy
105 6.271006 1 Zn gxxxx 117 -6.279094 1 Zn gyyzz
36 -5.476382 1 Zn dxx 35 5.016575 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650740D+01
MO Center= -7.8D-01, -1.9D-14, 5.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.120909 1 Zn gxxyy 110 28.120136 1 Zn gxxzz
117 28.128563 1 Zn gyyzz 30 -21.379412 1 Zn dxx
33 -21.393546 1 Zn dyy 35 -21.392418 1 Zn dzz
93 20.719899 1 Zn gxxyy 95 20.719308 1 Zn gxxzz
102 20.723932 1 Zn gyyzz 6 17.300565 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.456743D+01
MO Center= -7.8D-01, -4.2D-14, 1.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.875298 1 Zn s 30 -26.245384 1 Zn dxx
33 -26.226280 1 Zn dyy 35 -26.226003 1 Zn dzz
108 25.419405 1 Zn gxxyy 110 25.419209 1 Zn gxxzz
117 25.412241 1 Zn gyyzz 3 20.813084 1 Zn s
6 20.061484 1 Zn s 5 -15.677623 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945628D+02
MO Center= 1.5D+00, 7.9D-18, 4.5D-18, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948886 2 S s 122 -1.733676 2 S s
120 -1.553640 2 S s 124 1.171987 2 S s
123 0.862935 2 S s 125 0.789512 2 S s
145 -0.577172 2 S dxx 148 -0.576351 2 S dyy
150 -0.576281 2 S dzz 154 -0.389846 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=S1Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.474920 0.000000 0.000000 -0.011207 -0.000000 -0.000000
2 S 2.765474 0.000000 0.000000 0.011207 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 12.00 |
----------------------------------------
| WALL | 0.04 | 12.78 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -2177.26022839 0.0D+00 0.01121 0.01121 0.00000 0.00000 630.5
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 2.24392 0.01121
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=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.92D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2604888592 9.27D-03 2.01D-03 627.2
2 -2177.2605074502 1.25D-03 2.89D-04 695.2
3 -2177.2605076815 1.88D-04 5.82D-05 737.8
Total DFT energy = -2177.260507681525
One electron energy = -3248.020287800868
Coulomb energy = 1053.376998372384
Exchange-Corr. energy = -96.578999302582
Nuclear repulsion energy = 113.961781049540
Numeric. integr. density = 44.999999984294
Total iterative time = 119.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496831D+02
MO Center= -7.7D-01, 7.4D-20, 2.1D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028612 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015457D+01
MO Center= 1.5D+00, -1.7D-18, -7.6D-19, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410783 2 S s
Vector 3 Occ=1.000000D+00 E=-4.317911D+01
MO Center= -7.7D-01, 5.0D-16, 2.5D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980269 1 Zn s 3 -0.049741 1 Zn s
108 0.029612 1 Zn gxxyy 110 0.029593 1 Zn gxxzz
117 0.029599 1 Zn gyyzz 4 0.025749 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816177D+01
MO Center= -7.7D-01, -5.7D-16, -2.4D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915984 1 Zn py 11 0.397278 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816117D+01
MO Center= -7.7D-01, -1.9D-16, 5.1D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915983 1 Zn pz 10 -0.397278 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816070D+01
MO Center= -7.7D-01, 6.0D-17, -7.7D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998426 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.512025D+00
MO Center= 1.5D+00, -1.3D-16, 3.3D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594459 2 S s 122 0.519636 2 S s
121 -0.320907 2 S s 120 -0.119794 2 S s
124 0.028135 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442909D+00
MO Center= 1.5D+00, 1.7D-16, 7.9D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650146 2 S py 127 0.348742 2 S py
131 0.281980 2 S pz 128 0.151256 2 S pz
137 0.049142 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432859D+00
MO Center= 1.5D+00, -1.1D-16, 1.3D-18, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708529 2 S px 126 0.379482 2 S px
136 0.055529 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425204D+00
MO Center= 1.5D+00, 1.5D-16, -3.1D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650467 2 S pz 128 0.348958 2 S pz
130 -0.282119 2 S py 127 -0.151349 2 S py
138 0.047882 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.380941D+00
MO Center= -7.8D-01, 2.8D-16, -2.5D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640424 1 Zn s 4 0.366200 1 Zn s
30 0.169411 1 Zn dxx 33 0.169682 1 Zn dyy
35 0.169383 1 Zn dzz 5 -0.115487 1 Zn s
48 0.097958 1 Zn dxx 51 0.097801 1 Zn dyy
53 0.097799 1 Zn dzz 2 -0.076035 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.760890D+00
MO Center= -7.7D-01, 5.3D-16, 1.2D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892496 1 Zn py 14 0.387095 1 Zn pz
22 -0.035226 1 Zn py 19 -0.029000 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.760238D+00
MO Center= -7.7D-01, 9.9D-16, -2.6D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974881 1 Zn px 21 -0.036540 1 Zn px
18 -0.032366 1 Zn px 73 0.025167 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.759477D+00
MO Center= -7.7D-01, -6.6D-16, 2.4D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892648 1 Zn pz 13 -0.387161 1 Zn py
23 -0.035196 1 Zn pz 20 -0.029021 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.018572D+00
MO Center= 9.7D-01, -5.3D-16, 3.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.596846 2 S s 30 0.370494 1 Zn dxx
123 -0.330614 2 S s 125 0.252262 2 S s
122 -0.186486 2 S s 33 -0.181123 1 Zn dyy
35 -0.181325 1 Zn dzz 121 0.090829 2 S s
151 0.072427 2 S dxx 154 0.061443 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.526959D-01
MO Center= -7.7D-01, 3.6D-16, 1.0D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.533744 1 Zn dxy 32 0.665219 1 Zn dxz
49 0.181109 1 Zn dxy 50 0.078551 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.511680D-01
MO Center= -7.7D-01, -4.2D-15, 8.2D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.534128 1 Zn dxz 31 -0.665386 1 Zn dxy
50 0.180252 1 Zn dxz 49 -0.078179 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.508785D-01
MO Center= -7.7D-01, 2.7D-15, -6.3D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222442 1 Zn dyz 33 0.596339 1 Zn dyy
35 -0.547196 1 Zn dzz 52 0.141923 1 Zn dyz
51 0.070078 1 Zn dyy 53 -0.062683 1 Zn dzz
30 -0.047451 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.508432D-01
MO Center= -7.7D-01, 5.8D-16, 2.9D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.145257 1 Zn dyz 33 -0.612158 1 Zn dyy
35 0.612124 1 Zn dzz 52 0.132875 1 Zn dyz
51 -0.071030 1 Zn dyy 53 0.071013 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.395578D-01
MO Center= -4.1D-01, -2.1D-15, -1.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.880223 1 Zn dxx 35 -0.478687 1 Zn dzz
33 -0.416387 1 Zn dyy 124 -0.274542 2 S s
123 0.149660 2 S s 125 -0.120896 2 S s
48 0.102607 1 Zn dxx 122 0.085032 2 S s
34 0.066564 1 Zn dyz 53 -0.062339 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.123797D-01
MO Center= 8.3D-01, -5.4D-16, 4.6D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.454066 2 S px 4 0.319394 1 Zn s
136 0.223616 2 S px 125 0.171917 2 S s
124 0.159261 2 S s 3 0.157611 1 Zn s
129 -0.156640 2 S px 142 0.122871 2 S px
35 -0.088655 1 Zn dzz 123 -0.084978 2 S s
Vector 22 Occ=1.000000D+00 E=-5.834555D-01
MO Center= 1.3D+00, 1.1D-15, 6.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.566042 2 S py 137 0.275110 2 S py
141 0.245506 2 S pz 143 0.243685 2 S py
130 -0.186003 2 S py 31 -0.136413 1 Zn dxy
138 0.119321 2 S pz 144 0.105692 2 S pz
127 -0.095414 2 S py 131 -0.080674 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.433806D-01
MO Center= 1.3D+00, 2.5D-15, -6.5D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.550424 2 S pz 138 0.266425 2 S pz
144 0.258970 2 S pz 140 -0.238731 2 S py
131 -0.180877 2 S pz 32 -0.132706 1 Zn dxz
137 -0.115555 2 S py 143 -0.112321 2 S py
128 -0.093428 2 S pz 130 0.078451 2 S py
Vector 24 Occ=0.000000D+00 E=-3.593323D-01
MO Center= -8.6D-01, 1.1D-14, -2.8D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.413602 1 Zn s 139 -0.316882 2 S px
15 0.186057 1 Zn px 142 -0.184883 2 S px
18 0.159377 1 Zn px 30 -0.154210 1 Zn dxx
136 -0.154825 2 S px 3 0.151725 1 Zn s
129 0.103928 2 S px 51 -0.091484 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.199798D-01
MO Center= -8.4D-01, 3.7D-14, -2.3D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.467602 1 Zn py 16 0.361511 1 Zn py
19 0.301415 1 Zn py 26 0.202766 1 Zn pz
17 0.156672 1 Zn pz 140 -0.152488 2 S py
143 -0.136885 2 S py 20 0.130823 1 Zn pz
152 -0.099666 2 S dxy 137 -0.076714 2 S py
Vector 26 Occ=0.000000D+00 E=-2.148087D-01
MO Center= -8.5D-01, 3.0D-14, -5.6D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.490633 1 Zn pz 17 0.348409 1 Zn pz
20 0.290748 1 Zn pz 25 -0.212768 1 Zn py
141 -0.162511 2 S pz 16 -0.151177 1 Zn py
144 -0.149477 2 S pz 19 -0.125969 1 Zn py
56 -0.088225 1 Zn dxz 153 -0.086843 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.380133D-01
MO Center= -8.6D-01, -5.7D-14, 2.1D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.097672 1 Zn px 132 -1.084082 2 S s
7 1.017540 1 Zn s 27 0.408191 1 Zn px
125 -0.359068 2 S s 133 0.329179 2 S px
142 0.264259 2 S px 124 -0.232297 2 S s
54 -0.201463 1 Zn dxx 8 0.186549 1 Zn s
Vector 28 Occ=0.000000D+00 E=-1.199696D-01
MO Center= -1.1D+00, 7.2D-13, -1.9D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.179958 1 Zn s 4 0.443229 1 Zn s
24 -0.171119 1 Zn px 132 0.162641 2 S s
5 0.134628 1 Zn s 142 -0.129192 2 S px
133 -0.126592 2 S px 48 -0.111755 1 Zn dxx
53 -0.106200 1 Zn dzz 51 -0.105451 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.779973D-02
MO Center= -2.8D-01, 2.1D-13, 8.6D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.919857 1 Zn py 29 0.398947 1 Zn pz
134 0.293727 2 S py 25 -0.251303 1 Zn py
16 -0.215034 1 Zn py 19 -0.175725 1 Zn py
55 -0.160500 1 Zn dxy 135 0.127437 2 S pz
26 -0.109027 1 Zn pz 152 0.103716 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.403359D-02
MO Center= -3.1D-01, -6.5D-13, 1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.928243 1 Zn pz 28 -0.402592 1 Zn py
135 0.269759 2 S pz 26 -0.249229 1 Zn pz
17 -0.221142 1 Zn pz 20 -0.180836 1 Zn pz
56 -0.136154 1 Zn dxz 134 -0.116942 2 S py
25 0.108053 1 Zn py 16 0.095971 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.839390D-02
MO Center= 1.3D+00, 7.8D-13, -1.7D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.296859 1 Zn s 132 -1.919192 2 S s
24 1.559206 1 Zn px 27 -0.800542 1 Zn px
142 0.793833 2 S px 8 -0.307250 1 Zn s
54 -0.243252 1 Zn dxx 133 -0.236082 2 S px
15 0.166551 1 Zn px 139 0.145512 2 S px
Vector 32 Occ=0.000000D+00 E=-5.370701D-02
MO Center= -1.8D-01, 1.2D-12, -2.3D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.075204 2 S px 27 -1.094320 1 Zn px
24 0.767673 1 Zn px 132 -0.720150 2 S s
59 0.591681 1 Zn dzz 57 0.584845 1 Zn dyy
54 0.427053 1 Zn dxx 142 -0.411383 2 S px
7 -0.377203 1 Zn s 8 0.369334 1 Zn s
Vector 33 Occ=0.000000D+00 E=-4.896951D-02
MO Center= 4.9D-01, -1.5D-13, -6.2D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.983181 2 S py 143 -1.028737 2 S py
135 0.860650 2 S pz 28 -0.621354 1 Zn py
55 0.502066 1 Zn dxy 25 -0.478852 1 Zn py
144 -0.446447 2 S pz 29 -0.269690 1 Zn pz
56 0.217868 1 Zn dxz 26 -0.207786 1 Zn pz
Vector 34 Occ=0.000000D+00 E=-4.502101D-02
MO Center= 5.0D-01, -1.3D-12, 2.9D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.983231 2 S pz 144 -1.028972 2 S pz
134 -0.860659 2 S py 29 -0.645455 1 Zn pz
56 0.498283 1 Zn dxz 143 0.446541 2 S py
26 -0.430798 1 Zn pz 28 0.280073 1 Zn py
55 -0.216259 1 Zn dxy 17 0.187471 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.377722D-02
MO Center= -6.6D-01, -1.4D-14, -3.5D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.205373 1 Zn dyz 57 -0.641867 1 Zn dyy
59 0.642619 1 Zn dzz 155 0.148196 2 S dyz
52 -0.107905 1 Zn dyz 40 -0.099766 1 Zn dyz
154 -0.078934 2 S dyy 156 0.078980 2 S dzz
34 -0.077387 1 Zn dyz 51 0.057652 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.346702D-02
MO Center= -6.7D-01, 1.8D-14, -5.6D-14, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277376 1 Zn dyz 7 -0.974589 1 Zn s
57 0.702630 1 Zn dyy 59 -0.496139 1 Zn dzz
132 0.323275 2 S s 8 0.285363 1 Zn s
133 -0.206212 2 S px 155 0.159918 2 S dyz
52 -0.113460 1 Zn dyz 53 0.109564 1 Zn dzz
Vector 37 Occ=0.000000D+00 E=-2.269265D-02
MO Center= -5.1D-02, 2.3D-13, 2.8D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.973043 1 Zn s 8 -3.548498 1 Zn s
54 -1.489525 1 Zn dxx 132 1.488482 2 S s
59 -1.338849 1 Zn dzz 57 -1.264426 1 Zn dyy
133 0.869370 2 S px 142 -0.780040 2 S px
27 -0.531308 1 Zn px 48 -0.530354 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.161680D-02
MO Center= -7.3D-03, 2.7D-13, -6.9D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.726418 1 Zn s 132 -8.900012 2 S s
133 3.537572 2 S px 24 2.869144 1 Zn px
125 1.659486 2 S s 27 0.883553 1 Zn px
8 -0.850378 1 Zn s 59 -0.634251 1 Zn dzz
57 -0.552871 1 Zn dyy 54 -0.465294 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 2.598376D-03
MO Center= -5.5D-01, -2.1D-13, -8.8D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.665448 1 Zn dxy 28 0.728113 1 Zn py
56 0.722378 1 Zn dxz 134 -0.606163 2 S py
25 -0.374024 1 Zn py 29 0.315801 1 Zn pz
152 -0.313516 2 S dxy 16 0.271819 1 Zn py
135 -0.262894 2 S pz 143 -0.235020 2 S py
Vector 40 Occ=0.000000D+00 E= 8.752084D-03
MO Center= -5.6D-01, -5.8D-13, 1.3D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.726174 1 Zn dxz 55 -0.748701 1 Zn dxy
29 0.699381 1 Zn pz 135 -0.565994 2 S pz
26 -0.357336 1 Zn pz 28 -0.303356 1 Zn py
144 -0.293995 2 S pz 17 0.288505 1 Zn pz
153 -0.274384 2 S dxz 134 0.245512 2 S py
Vector 41 Occ=0.000000D+00 E= 5.066399D-02
MO Center= -4.2D-01, -4.7D-13, 1.1D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.062736 1 Zn pz 56 0.938934 1 Zn dxz
25 -0.900182 1 Zn py 29 -0.846081 1 Zn pz
17 -0.819314 1 Zn pz 20 -0.660059 1 Zn pz
144 -0.455289 2 S pz 55 -0.409713 1 Zn dxy
28 0.369275 1 Zn py 16 0.357599 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.106631D-02
MO Center= -4.5D-01, -6.8D-14, 1.6D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.050425 1 Zn py 55 0.917508 1 Zn dxy
26 0.894869 1 Zn pz 28 -0.852522 1 Zn py
16 -0.818055 1 Zn py 19 -0.659086 1 Zn py
143 -0.480602 2 S py 56 0.400469 1 Zn dxz
29 -0.372024 1 Zn pz 17 -0.356976 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.285892D-02
MO Center= -1.5D-01, 4.9D-14, -1.3D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.575172 2 S s 7 7.214943 1 Zn s
24 5.487827 1 Zn px 133 4.137572 2 S px
54 1.137720 1 Zn dxx 4 1.023383 1 Zn s
15 -1.009651 1 Zn px 18 -0.901986 1 Zn px
27 -0.848675 1 Zn px 5 0.697134 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.146381D-01
MO Center= 7.8D-01, -1.5D-14, -2.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.283924 1 Zn s 132 -6.424196 2 S s
24 5.045480 1 Zn px 125 -3.881334 2 S s
142 3.171849 2 S px 59 -2.310305 1 Zn dzz
57 -2.284051 1 Zn dyy 5 -1.241435 1 Zn s
4 -1.198308 1 Zn s 8 -1.006771 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.694018D-01
MO Center= -1.1D+00, -1.1D-13, 1.6D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.734061 1 Zn s 54 -6.168390 1 Zn dxx
132 4.152878 2 S s 57 -3.988780 1 Zn dyy
59 -3.994757 1 Zn dzz 8 -2.597645 1 Zn s
24 -2.585177 1 Zn px 5 -2.119610 1 Zn s
142 -1.995088 2 S px 4 -1.735664 1 Zn s
Vector 46 Occ=0.000000D+00 E= 2.052112D-01
MO Center= 1.5D+00, 3.1D-14, 2.0D-14, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.521066 2 S py 134 -2.009740 2 S py
144 1.093470 2 S pz 135 -0.871686 2 S pz
140 -0.821848 2 S py 152 0.468483 2 S dxy
28 0.406252 1 Zn py 141 -0.356464 2 S pz
153 0.203201 2 S dxz 55 0.198544 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.141408D-01
MO Center= 1.5D+00, -3.7D-13, 8.6D-13, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.618425 2 S pz 135 -2.054208 2 S pz
143 -1.135708 2 S py 134 0.890990 2 S py
141 -0.872364 2 S pz 29 0.418432 1 Zn pz
153 0.399343 2 S dxz 140 0.378375 2 S py
28 -0.181488 1 Zn py 152 -0.173204 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.142986D-01
MO Center= 6.4D-01, 3.9D-13, -8.8D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.708316 1 Zn s 132 -7.644712 2 S s
133 4.172251 2 S px 24 3.610960 1 Zn px
57 -2.573231 1 Zn dyy 59 -2.527772 1 Zn dzz
142 -1.951119 2 S px 125 1.590887 2 S s
8 -1.192047 1 Zn s 139 0.877863 2 S px
Vector 49 Occ=0.000000D+00 E= 2.405558D-01
MO Center= 1.3D+00, -4.2D-15, 3.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.121864 2 S dyz 156 -0.577365 2 S dzz
7 -0.504576 1 Zn s 142 0.479451 2 S px
133 -0.464470 2 S px 154 0.465844 2 S dyy
125 0.407227 2 S s 58 -0.363685 1 Zn dyz
24 -0.305649 1 Zn px 149 0.234603 2 S dyz
Vector 50 Occ=0.000000D+00 E= 2.416579D-01
MO Center= 1.3D+00, 2.2D-15, 4.3D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057456 2 S dyz 154 -0.568302 2 S dyy
156 0.568682 2 S dzz 58 -0.340861 1 Zn dyz
149 0.222425 2 S dyz 57 0.183389 1 Zn dyy
59 -0.183119 1 Zn dzz 148 -0.119539 2 S dyy
150 0.119611 2 S dzz 84 0.090263 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 2.987499D-01
MO Center= 1.3D+00, 1.5D-13, 2.6D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.892107 2 S s 132 -2.695338 2 S s
124 -2.091092 2 S s 7 1.959249 1 Zn s
151 -1.813074 2 S dxx 54 -1.649264 1 Zn dxx
154 -1.301332 2 S dyy 156 -1.177435 2 S dzz
24 -0.922840 1 Zn px 27 0.744795 1 Zn px
Vector 52 Occ=0.000000D+00 E= 3.019943D-01
MO Center= 8.4D-01, -1.4D-13, -6.6D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.645709 1 Zn dxy 143 -1.477505 2 S py
152 1.253364 2 S dxy 49 -0.730932 1 Zn dxy
56 0.713786 1 Zn dxz 144 -0.640843 2 S pz
153 0.543616 2 S dxz 134 0.493647 2 S py
31 0.372306 1 Zn dxy 25 0.324769 1 Zn py
Vector 53 Occ=0.000000D+00 E= 3.168678D-01
MO Center= 8.3D-01, 1.6D-14, -4.2D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.624649 1 Zn dxz 144 -1.342737 2 S pz
153 1.270814 2 S dxz 50 -0.806706 1 Zn dxz
55 -0.704654 1 Zn dxy 143 0.582373 2 S py
152 -0.551186 2 S dxy 32 0.413005 1 Zn dxz
135 0.408090 2 S pz 49 0.349892 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.837576D-01
MO Center= 7.9D-01, 6.5D-15, -9.1D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.722490 2 S s 7 -3.562365 1 Zn s
142 -3.400230 2 S px 4 3.270811 1 Zn s
5 2.892898 1 Zn s 57 2.156011 1 Zn dyy
24 -2.094626 1 Zn px 59 2.104193 1 Zn dzz
124 -1.990199 2 S s 132 1.708207 2 S s
Vector 55 Occ=0.000000D+00 E= 4.895577D-01
MO Center= -7.8D-01, -4.2D-15, 1.0D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.891862 1 Zn dyz 58 -1.079687 1 Zn dyz
51 -0.995454 1 Zn dyy 53 0.994891 1 Zn dzz
34 -0.969037 1 Zn dyz 57 0.568450 1 Zn dyy
59 -0.567432 1 Zn dzz 33 0.509578 1 Zn dyy
35 -0.509902 1 Zn dzz 40 0.492608 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896906D-01
MO Center= -7.8D-01, -3.1D-15, 4.3D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.987435 1 Zn dyz 58 -1.135038 1 Zn dyz
34 -1.017934 1 Zn dyz 53 -0.983586 1 Zn dzz
51 0.905590 1 Zn dyy 59 0.602084 1 Zn dzz
40 0.517559 1 Zn dyz 33 -0.503722 1 Zn dyy
125 0.495643 2 S s 57 -0.476829 1 Zn dyy
Vector 57 Occ=0.000000D+00 E= 5.591863D-01
MO Center= -4.9D-01, -2.6D-15, -1.1D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.571242 1 Zn dxy 55 -1.437791 1 Zn dxy
31 -1.245165 1 Zn dxy 50 1.115247 1 Zn dxz
152 0.657219 2 S dxy 37 0.633261 1 Zn dxy
56 -0.623626 1 Zn dxz 32 -0.540076 1 Zn dxz
134 0.383748 2 S py 153 0.285061 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.659320D-01
MO Center= -4.6D-01, -4.5D-15, 1.7D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.545728 1 Zn dxz 56 -1.389861 1 Zn dxz
32 -1.232734 1 Zn dxz 49 -1.104181 1 Zn dxy
153 0.701464 2 S dxz 38 0.627539 1 Zn dxz
55 0.602837 1 Zn dxy 31 0.534685 1 Zn dxy
135 0.373403 2 S pz 152 -0.304252 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.143423D-01
MO Center= -8.3D-01, -1.0D-14, -5.3D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.729006 1 Zn s 5 -9.889598 1 Zn s
4 -9.203091 1 Zn s 54 -7.898965 1 Zn dxx
57 -7.562241 1 Zn dyy 59 -7.563226 1 Zn dzz
3 -3.150082 1 Zn s 125 2.950206 2 S s
6 -1.987338 1 Zn s 30 1.924109 1 Zn dxx
Vector 60 Occ=0.000000D+00 E= 7.549805D-01
MO Center= -4.2D-01, 5.3D-14, 2.2D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.857003 1 Zn s 132 -4.964872 2 S s
24 3.416212 1 Zn px 133 2.706096 2 S px
125 2.628587 2 S s 48 -2.484721 1 Zn dxx
15 -2.298079 1 Zn px 4 1.964663 1 Zn s
18 -1.771444 1 Zn px 5 1.732791 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.615405D-01
MO Center= -7.9D-01, -4.6D-14, -2.2D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.376577 1 Zn fxxy 16 1.326379 1 Zn py
86 -1.245051 1 Zn fyyy 88 -1.244719 1 Zn fyzz
25 -1.069705 1 Zn py 19 0.813940 1 Zn py
13 0.712959 1 Zn py 82 -0.596649 1 Zn fxxz
17 0.574936 1 Zn pz 87 -0.540957 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.627234D-01
MO Center= -7.9D-01, -7.5D-15, 1.8D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.373730 1 Zn fxxz 17 1.326722 1 Zn pz
87 -1.246995 1 Zn fyyz 89 -1.246060 1 Zn fzzz
26 -1.071517 1 Zn pz 20 0.814225 1 Zn pz
14 0.712962 1 Zn pz 81 0.595420 1 Zn fxxy
16 -0.574997 1 Zn py 86 0.540622 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 7.950889D-01
MO Center= -5.2D-01, 5.4D-15, -4.3D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.996442 1 Zn dxx 4 2.449929 1 Zn s
5 2.288967 1 Zn s 132 -1.670157 2 S s
57 1.526940 1 Zn dyy 59 1.524110 1 Zn dzz
7 -1.351005 1 Zn s 83 -1.177692 1 Zn fxyy
85 -1.174738 1 Zn fxzz 80 -1.048215 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.290371D+00
MO Center= 1.3D+00, -5.9D-15, 1.3D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.111511 2 S s 151 -3.708342 2 S dxx
154 -3.644961 2 S dyy 156 -3.621380 2 S dzz
132 -1.784924 2 S s 123 -1.534423 2 S s
4 1.363436 1 Zn s 142 -1.212554 2 S px
54 -0.883524 1 Zn dxx 124 0.805182 2 S s
Vector 65 Occ=0.000000D+00 E= 1.347952D+00
MO Center= 2.3D-01, 1.1D-15, -1.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.624836 1 Zn fxxy 140 1.100782 2 S py
143 -1.095135 2 S py 137 -1.023475 2 S py
82 0.704863 1 Zn fxxz 134 0.612273 2 S py
86 -0.510357 1 Zn fyyy 88 -0.494072 1 Zn fyzz
141 0.477453 2 S pz 144 -0.475004 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.366573D+00
MO Center= -7.3D-01, -2.7D-13, -2.5D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.339833 1 Zn fxyz 83 -1.640087 1 Zn fxyy
85 1.634446 1 Zn fxzz 74 -0.193398 1 Zn fxyz
73 0.135489 1 Zn fxyy 75 -0.135166 1 Zn fxzz
149 -0.119879 2 S dyz 148 0.084801 2 S dyy
150 -0.082918 2 S dzz 64 0.065762 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366573D+00
MO Center= -7.3D-01, 2.4D-13, -4.6D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.274222 1 Zn fxyz 83 1.190984 1 Zn fxyy
85 -1.148471 1 Zn fxzz 74 -0.270626 1 Zn fxyz
149 -0.167569 2 S dyz 4 0.127663 1 Zn s
73 -0.097901 1 Zn fxyy 5 0.095139 1 Zn s
75 0.095463 1 Zn fxzz 64 0.092023 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366698D+00
MO Center= -2.1D-01, 1.3D-14, 6.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.401360 1 Zn fxxz 88 -1.187115 1 Zn fyzz
87 -0.939152 1 Zn fyyz 144 -0.795206 2 S pz
141 0.785817 2 S pz 138 -0.749031 2 S pz
86 0.650578 1 Zn fyyy 81 -0.603964 1 Zn fxxy
135 0.441762 2 S pz 143 0.345151 2 S py
Vector 69 Occ=0.000000D+00 E= 1.367086D+00
MO Center= -7.7D-01, -2.2D-14, 4.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.318084 1 Zn fyyz 88 -0.866150 1 Zn fyzz
89 -0.785367 1 Zn fzzz 86 0.280600 1 Zn fyyy
77 -0.193184 1 Zn fyyz 20 0.071990 1 Zn pz
78 0.071298 1 Zn fyzz 67 0.065462 1 Zn fyyz
17 -0.063217 1 Zn pz 79 0.063498 1 Zn fzzz
Vector 70 Occ=0.000000D+00 E= 1.367288D+00
MO Center= -4.7D-01, 3.6D-14, -2.4D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.008925 1 Zn fyzz 82 1.027444 1 Zn fxxz
144 -0.583566 2 S pz 141 0.576758 2 S pz
89 -0.551398 1 Zn fzzz 138 -0.549424 2 S pz
86 -0.492381 1 Zn fyyy 81 -0.450883 1 Zn fxxy
87 0.373659 1 Zn fyyz 135 0.324006 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.477401D+00
MO Center= 5.8D-01, -1.2D-15, 8.3D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.092869 1 Zn s 5 4.196620 1 Zn s
7 -2.536587 1 Zn s 3 2.486884 1 Zn s
57 2.498215 1 Zn dyy 59 2.497680 1 Zn dzz
54 2.189587 1 Zn dxx 48 2.092980 1 Zn dxx
51 1.719025 1 Zn dyy 53 1.721476 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.541512D+00
MO Center= 7.5D-01, -2.0D-15, 2.5D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.531742 2 S py 81 1.465996 1 Zn fxxy
137 1.300091 2 S py 143 1.145483 2 S py
134 -0.666150 2 S py 141 -0.664379 2 S pz
82 0.635867 1 Zn fxxz 138 0.563903 2 S pz
144 0.496842 2 S pz 86 -0.418210 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.569562D+00
MO Center= 8.8D-01, 5.6D-16, 1.2D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.595088 2 S pz 138 -1.372542 2 S pz
82 -1.346370 1 Zn fxxz 144 -1.186003 2 S pz
140 -0.691855 2 S py 135 0.688370 2 S pz
137 0.595328 2 S py 81 0.583971 1 Zn fxxy
143 0.514419 2 S py 87 0.383732 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.600086D+00
MO Center= -5.8D-01, -9.8D-15, 2.6D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.578349 1 Zn s 5 10.894790 1 Zn s
7 -7.307872 1 Zn s 54 7.040799 1 Zn dxx
57 6.833114 1 Zn dyy 59 6.837654 1 Zn dzz
3 6.590254 1 Zn s 48 5.133150 1 Zn dxx
51 4.991644 1 Zn dyy 53 4.988915 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.853983D+00
MO Center= 6.6D-01, -4.2D-16, -2.1D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.867055 2 S px 4 1.603083 1 Zn s
85 -1.458865 1 Zn fxzz 48 1.394198 1 Zn dxx
83 -1.358729 1 Zn fxyy 136 -1.026223 2 S px
151 -0.911311 2 S dxx 125 0.829773 2 S s
3 0.809544 1 Zn s 154 -0.813546 2 S dyy
Vector 76 Occ=0.000000D+00 E= 1.908566D+00
MO Center= 1.4D+00, -1.9D-16, -3.2D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.308054 2 S dyz 155 -0.822221 2 S dyz
148 -0.697382 2 S dyy 150 0.697512 2 S dzz
154 0.438731 2 S dyy 156 -0.438083 2 S dzz
84 0.338897 1 Zn fxyz 85 0.181170 1 Zn fxzz
83 -0.180230 1 Zn fxyy 58 0.092899 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.911876D+00
MO Center= 1.4D+00, 2.0D-15, -2.3D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.343275 2 S dyz 155 -0.843337 2 S dyz
148 0.698298 2 S dyy 156 0.693958 2 S dzz
139 -0.623399 2 S px 83 0.595019 1 Zn fxyy
150 -0.561558 2 S dzz 151 0.475001 2 S dxx
125 -0.442945 2 S s 48 -0.416904 1 Zn dxx
Vector 78 Occ=0.000000D+00 E= 2.023314D+00
MO Center= 1.3D+00, -1.1D-16, -3.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724294 2 S dxy 152 -1.428760 2 S dxy
147 0.747889 2 S dxz 81 -0.722747 1 Zn fxxy
153 -0.619705 2 S dxz 49 -0.383684 1 Zn dxy
82 -0.313482 1 Zn fxxz 86 0.296787 1 Zn fyyy
88 0.296594 1 Zn fyzz 55 -0.269407 1 Zn dxy
Vector 79 Occ=0.000000D+00 E= 2.061463D+00
MO Center= 1.3D+00, 5.5D-16, 1.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731237 2 S dxz 153 -1.423545 2 S dxz
146 -0.750900 2 S dxy 82 -0.692176 1 Zn fxxz
152 0.617443 2 S dxy 50 -0.430216 1 Zn dxz
81 0.300221 1 Zn fxxy 32 0.287285 1 Zn dxz
87 0.286766 1 Zn fyyz 89 0.286530 1 Zn fzzz
Vector 80 Occ=0.000000D+00 E= 2.108335D+00
MO Center= -7.7D-01, -1.7D-15, -1.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.229164 1 Zn dyz 34 -2.699401 1 Zn dyz
39 -1.759961 1 Zn dyy 41 1.759928 1 Zn dzz
52 1.583179 1 Zn dyz 33 1.471169 1 Zn dyy
35 -1.471262 1 Zn dzz 109 1.058746 1 Zn gxxyz
116 1.061460 1 Zn gyyyz 118 1.061378 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108404D+00
MO Center= -7.7D-01, -1.8D-16, 1.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.519833 1 Zn dyz 34 -2.942375 1 Zn dyz
52 1.725716 1 Zn dyz 39 1.615354 1 Zn dyy
41 -1.613760 1 Zn dzz 35 1.356166 1 Zn dzz
33 -1.343185 1 Zn dyy 109 1.154019 1 Zn gxxyz
116 1.156401 1 Zn gyyyz 118 1.157474 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.142454D+00
MO Center= -7.8D-01, -5.1D-15, 1.2D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.488464 1 Zn dxy 31 -3.782221 1 Zn dxy
49 2.379083 1 Zn dxy 38 1.946550 1 Zn dxz
32 -1.640268 1 Zn dxz 111 1.473234 1 Zn gxyyy
113 1.473743 1 Zn gxyzz 106 1.464232 1 Zn gxxxy
43 -1.355450 1 Zn dxy 50 1.031757 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.146758D+00
MO Center= -7.8D-01, -1.3D-15, 4.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.481955 1 Zn dxz 32 -3.775941 1 Zn dxz
50 2.371226 1 Zn dxz 37 -1.943727 1 Zn dxy
31 1.637544 1 Zn dxy 112 1.469632 1 Zn gxyyz
114 1.470147 1 Zn gxzzz 107 1.461450 1 Zn gxxxz
44 -1.353126 1 Zn dxz 49 -1.028350 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.220606D+00
MO Center= -4.5D-01, 3.4D-15, 3.1D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.818644 1 Zn dxx 132 2.343776 2 S s
36 2.245657 1 Zn dxx 7 -2.165494 1 Zn s
4 -2.009010 1 Zn s 139 1.994181 2 S px
30 -1.810734 1 Zn dxx 24 -1.688309 1 Zn px
5 -1.652324 1 Zn s 15 1.622028 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.364113D+00
MO Center= 5.3D-01, 1.2D-16, 1.3D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.183601 1 Zn s 125 -2.157577 2 S s
36 -1.844301 1 Zn dxx 132 -1.851966 2 S s
30 1.702824 1 Zn dxx 4 -1.196643 1 Zn s
24 1.176630 1 Zn px 124 1.143855 2 S s
139 1.091704 2 S px 151 -1.017181 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.586968D+00
MO Center= 1.4D+00, -1.1D-16, 6.2D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.815870 2 S s 125 7.462916 2 S s
151 -3.538685 2 S dxx 154 -3.491609 2 S dyy
156 -3.482633 2 S dzz 123 -3.059231 2 S s
145 -2.842217 2 S dxx 148 -2.840952 2 S dyy
150 -2.854637 2 S dzz 132 -1.430560 2 S s
Vector 87 Occ=0.000000D+00 E= 3.773596D+00
MO Center= -7.8D-01, 2.4D-16, -5.7D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351626 1 Zn fxxy 76 1.317697 1 Zn fyyy
78 1.316264 1 Zn fyzz 13 -1.169949 1 Zn py
81 -0.801717 1 Zn fxxy 86 -0.805371 1 Zn fyyy
88 -0.804883 1 Zn fyzz 72 0.586240 1 Zn fxxz
77 0.574353 1 Zn fyyz 79 0.570373 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.775879D+00
MO Center= -7.8D-01, -1.3D-15, 5.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349794 1 Zn fxxz 77 1.317968 1 Zn fyyz
79 1.316535 1 Zn fzzz 14 -1.169170 1 Zn pz
82 -0.802406 1 Zn fxxz 87 -0.805397 1 Zn fyyz
89 -0.804899 1 Zn fzzz 71 -0.585444 1 Zn fxxy
76 -0.572185 1 Zn fyyy 78 -0.568142 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.882026D+00
MO Center= -6.9D-01, 2.7D-16, -3.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.528483 1 Zn fxyy 75 1.522567 1 Zn fxzz
70 1.379197 1 Zn fxxx 12 -1.266587 1 Zn px
80 -1.023541 1 Zn fxxx 7 -0.912099 1 Zn s
83 -0.845615 1 Zn fxyy 85 -0.843936 1 Zn fxzz
124 0.621742 2 S s 54 0.596457 1 Zn dxx
Vector 90 Occ=0.000000D+00 E= 4.152897D+00
MO Center= -8.2D-01, -3.6D-14, 2.8D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.568352 1 Zn s 3 14.584879 1 Zn s
48 11.140964 1 Zn dxx 51 11.070728 1 Zn dyy
53 11.069195 1 Zn dzz 6 -10.781126 1 Zn s
5 9.085635 1 Zn s 54 5.941850 1 Zn dxx
57 5.958599 1 Zn dyy 59 5.959592 1 Zn dzz
Vector 91 Occ=0.000000D+00 E= 4.703978D+00
MO Center= -7.7D-01, -7.1D-16, -5.8D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.599312 1 Zn fyzz 88 -1.404986 1 Zn fyzz
77 1.143871 1 Zn fyyz 76 -0.866735 1 Zn fyyy
87 -0.618360 1 Zn fyyz 86 0.472660 1 Zn fyyy
79 -0.379081 1 Zn fzzz 89 0.206662 1 Zn fzzz
68 0.135439 1 Zn fyzz 67 0.059555 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.703979D+00
MO Center= -7.7D-01, 6.2D-17, -2.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.600417 1 Zn fyyz 87 -1.405634 1 Zn fyyz
78 -1.140728 1 Zn fyzz 79 -0.865629 1 Zn fzzz
88 0.616521 1 Zn fyzz 89 0.472012 1 Zn fzzz
76 0.382223 1 Zn fyyy 86 -0.208501 1 Zn fyyy
67 0.135468 1 Zn fyyz 68 -0.059473 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706725D+00
MO Center= -7.7D-01, 5.4D-16, -1.3D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.991329 1 Zn fxyz 84 -2.172619 1 Zn fxyz
73 -1.181794 1 Zn fxyy 75 1.183803 1 Zn fxzz
83 0.642674 1 Zn fxyy 85 -0.645000 1 Zn fxzz
64 0.207822 1 Zn fxyz 155 0.065037 2 S dyz
63 -0.061560 1 Zn fxyy 65 0.061613 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706728D+00
MO Center= -7.7D-01, 5.6D-16, -1.2D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.365563 1 Zn fxyz 73 1.999103 1 Zn fxyy
75 -1.992209 1 Zn fxzz 84 -1.287663 1 Zn fxyz
83 -1.090298 1 Zn fxyy 85 1.082315 1 Zn fxzz
64 0.123171 1 Zn fxyz 63 0.104002 1 Zn fxyy
65 -0.103820 1 Zn fxzz 155 0.038543 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.767298D+00
MO Center= -7.5D-01, 1.7D-16, -8.7D-19, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.708308 1 Zn fxxy 81 -1.544716 1 Zn fxxy
72 1.174684 1 Zn fxxz 78 -0.693802 1 Zn fyzz
76 -0.688686 1 Zn fyyy 82 -0.669981 1 Zn fxxz
88 0.445065 1 Zn fyzz 86 0.442333 1 Zn fyyy
79 -0.302806 1 Zn fzzz 77 -0.288619 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.770003D+00
MO Center= -7.5D-01, 1.9D-16, -6.7D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.708892 1 Zn fxxz 82 -1.546630 1 Zn fxxz
71 -1.174935 1 Zn fxxy 79 -0.690642 1 Zn fzzz
77 -0.685750 1 Zn fyyz 81 0.670838 1 Zn fxxy
89 0.443598 1 Zn fzzz 87 0.440989 1 Zn fyyz
78 0.309391 1 Zn fyzz 76 0.295570 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.972454D+00
MO Center= -6.9D-01, -1.5D-16, -3.9D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.745362 1 Zn fxzz 73 1.734556 1 Zn fxyy
83 -1.590731 1 Zn fxyy 85 -1.596807 1 Zn fxzz
70 -1.378583 1 Zn fxxx 48 1.292729 1 Zn dxx
125 -1.173055 2 S s 139 0.865426 2 S px
15 0.743780 1 Zn px 80 0.726279 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.011683D+00
MO Center= -7.7D-01, -1.0D-15, -6.7D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.579519 1 Zn dyz 40 -2.622705 1 Zn dyz
109 -2.314387 1 Zn gxxyz 116 -2.314965 1 Zn gyyyz
118 -2.315188 1 Zn gyzzz 33 -1.911704 1 Zn dyy
35 1.911831 1 Zn dzz 39 1.400708 1 Zn dyy
41 -1.400787 1 Zn dzz 108 1.236075 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.011726D+00
MO Center= -7.7D-01, 7.9D-17, 4.0D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.823563 1 Zn dyz 40 -2.801532 1 Zn dyz
109 -2.472163 1 Zn gxxyz 116 -2.474587 1 Zn gyyyz
118 -2.471209 1 Zn gyzzz 33 1.795034 1 Zn dyy
35 -1.784509 1 Zn dzz 39 -1.326380 1 Zn dyy
41 1.296358 1 Zn dzz 46 1.179143 1 Zn dyz
Vector 100 Occ=0.000000D+00 E= 6.036157D+00
MO Center= -7.8D-01, -1.1D-15, 1.2D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.911686 1 Zn dxy 37 -3.626509 1 Zn dxy
111 -3.158058 1 Zn gxyyy 113 -3.156943 1 Zn gxyzz
106 -3.128449 1 Zn gxxxy 32 2.130238 1 Zn dxz
38 -1.572846 1 Zn dxz 43 1.518973 1 Zn dxy
112 -1.371900 1 Zn gxyyz 114 -1.368772 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039479D+00
MO Center= -7.8D-01, -5.1D-16, 1.8D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.913007 1 Zn dxz 38 -3.628030 1 Zn dxz
112 -3.158104 1 Zn gxyyz 114 -3.156993 1 Zn gxzzz
107 -3.129758 1 Zn gxxxz 31 -2.130810 1 Zn dxy
37 1.573505 1 Zn dxy 44 1.519554 1 Zn dxz
111 1.370110 1 Zn gxyyy 113 1.367002 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.118859D+00
MO Center= -8.2D-01, 2.2D-16, 1.1D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.295773 1 Zn dxx 36 -2.532880 1 Zn dxx
105 -2.090668 1 Zn gxxxx 117 1.930943 1 Zn gyyzz
33 -1.653067 1 Zn dyy 35 -1.658040 1 Zn dzz
7 1.534494 1 Zn s 132 -1.486202 2 S s
108 -1.238348 1 Zn gxxyy 110 -1.233109 1 Zn gxxzz
Vector 103 Occ=0.000000D+00 E= 7.115320D+00
MO Center= -7.7D-01, 4.7D-16, -9.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.389852 1 Zn gxxyz 108 2.638068 1 Zn gxxyy
110 -2.397527 1 Zn gxxzz 116 -1.141117 1 Zn gyyyz
94 -0.850855 1 Zn gxxyz 118 -0.652354 1 Zn gyzzz
115 -0.435297 1 Zn gyyyy 93 -0.422653 1 Zn gxxyy
119 0.402503 1 Zn gzzzz 95 0.372278 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.115365D+00
MO Center= -7.7D-01, 6.8D-16, -9.9D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.038658 1 Zn gxxyz 108 -2.704623 1 Zn gxxyy
110 2.689548 1 Zn gxxzz 118 -0.854953 1 Zn gyzzz
116 -0.821675 1 Zn gyyyz 94 -0.795414 1 Zn gxxyz
115 0.507307 1 Zn gyyyy 95 -0.429121 1 Zn gxxzz
93 0.422415 1 Zn gxxyy 119 -0.390165 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.116730D+00
MO Center= -7.7D-01, -4.9D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.596905 1 Zn gxyyz 114 -1.892183 1 Zn gxzzz
113 -1.716330 1 Zn gxyzz 111 1.273375 1 Zn gxyyy
97 -1.042126 1 Zn gxyyz 106 -0.716695 1 Zn gxxxy
107 -0.313537 1 Zn gxxxz 99 0.298182 1 Zn gxzzz
98 0.269689 1 Zn gxyzz 96 -0.202344 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.116784D+00
MO Center= -7.7D-01, -3.3D-16, 1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.342102 1 Zn gxyzz 112 2.584505 1 Zn gxyyz
111 -2.292230 1 Zn gxyyy 98 -1.000978 1 Zn gxyzz
114 -0.457116 1 Zn gxzzz 107 -0.413850 1 Zn gxxxz
97 -0.408844 1 Zn gxyyz 96 0.362257 1 Zn gxyyy
106 0.182364 1 Zn gxxxy 99 0.071384 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.119127D+00
MO Center= -7.7D-01, -1.8D-16, 2.2D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982938 1 Zn gyyzz 119 -0.794559 1 Zn gzzzz
102 -0.726354 1 Zn gyyzz 115 -0.729375 1 Zn gyyyy
4 -0.537657 1 Zn s 109 0.416668 1 Zn gxxyz
110 0.290065 1 Zn gxxzz 48 -0.205692 1 Zn dxx
51 -0.204496 1 Zn dyy 53 -0.204713 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.119164D+00
MO Center= -7.7D-01, -4.5D-16, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.318620 1 Zn gyzzz 116 3.189370 1 Zn gyyyz
103 0.523333 1 Zn gyzzz 101 -0.503303 1 Zn gyyyz
109 0.381384 1 Zn gxxyz 108 0.212200 1 Zn gxxyy
110 -0.189167 1 Zn gxxzz 94 -0.060413 1 Zn gxxyz
115 -0.042083 1 Zn gyyyy 117 0.037709 1 Zn gyyzz
Vector 109 Occ=0.000000D+00 E= 7.119261D+00
MO Center= -7.7D-01, -3.6D-16, 1.1D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.146753 1 Zn gxxxy 113 -2.831813 1 Zn gxyzz
111 -2.144035 1 Zn gxyyy 114 -1.486894 1 Zn gxzzz
107 1.364199 1 Zn gxxxz 91 -0.491197 1 Zn gxxxy
98 0.451917 1 Zn gxyzz 112 0.444537 1 Zn gxyyz
96 0.343345 1 Zn gxyyy 99 0.236839 1 Zn gxzzz
Vector 110 Occ=0.000000D+00 E= 7.121099D+00
MO Center= -7.7D-01, -2.4D-16, 5.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.199678 1 Zn gxxxz 114 -2.456387 1 Zn gxzzz
112 -2.056493 1 Zn gxyyz 113 1.858038 1 Zn gxyzz
106 -1.387394 1 Zn gxxxy 111 0.742989 1 Zn gxyyy
92 -0.499570 1 Zn gxxxz 99 0.392442 1 Zn gxzzz
97 0.329324 1 Zn gxyyz 98 -0.295320 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.143303D+00
MO Center= -7.7D-01, -4.5D-17, 2.4D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.296592 1 Zn gxxzz 108 3.089974 1 Zn gxxyy
105 -1.216116 1 Zn gxxxx 117 -0.821461 1 Zn gyyzz
95 -0.546130 1 Zn gxxzz 93 -0.513531 1 Zn gxxyy
119 -0.432497 1 Zn gzzzz 115 -0.397796 1 Zn gyyyy
3 0.350141 1 Zn s 48 -0.337438 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.839581D+00
MO Center= -8.1D-01, -7.0D-14, 7.4D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.748369 1 Zn s 3 26.578049 1 Zn s
6 -24.027216 1 Zn s 48 19.574195 1 Zn dxx
51 19.430799 1 Zn dyy 53 19.429115 1 Zn dzz
108 -17.277406 1 Zn gxxyy 110 -17.277214 1 Zn gxxzz
117 -17.284680 1 Zn gyyzz 39 -11.725558 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.203802D+01
MO Center= 1.5D+00, -1.4D-17, 5.3D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.032578 2 S s 125 3.317308 2 S s
122 -3.195224 2 S s 145 -2.348629 2 S dxx
148 -2.341120 2 S dyy 150 -2.343255 2 S dzz
123 1.842232 2 S s 154 -1.663158 2 S dyy
156 -1.662358 2 S dzz 151 -1.635205 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553964D+01
MO Center= -8.0D-01, -1.4D-15, 2.6D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.252743 1 Zn py 22 11.266858 1 Zn py
71 -9.167747 1 Zn fxxy 76 -9.144367 1 Zn fyyy
78 -9.143862 1 Zn fyzz 16 6.837683 1 Zn py
81 -5.990793 1 Zn fxxy 86 -5.998848 1 Zn fyyy
88 -5.999028 1 Zn fyzz 14 5.747571 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.554109D+01
MO Center= -8.1D-01, -1.7D-14, 5.2D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.238877 1 Zn pz 23 11.255061 1 Zn pz
72 -9.157859 1 Zn fxxz 77 -9.135180 1 Zn fyyz
79 -9.134692 1 Zn fzzz 17 6.830591 1 Zn pz
82 -5.984458 1 Zn fxxz 87 -5.992488 1 Zn fyyz
89 -5.992665 1 Zn fzzz 13 -5.741553 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.559118D+01
MO Center= -7.7D-01, -1.1D-15, -2.5D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.113517 1 Zn gxxyz 116 2.113113 1 Zn gyyyz
118 2.112755 1 Zn gyzzz 40 1.958095 1 Zn dyz
94 -1.404533 1 Zn gxxyz 101 -1.402854 1 Zn gyyyz
103 -1.401845 1 Zn gyzzz 108 1.044104 1 Zn gxxyy
115 1.019964 1 Zn gyyyy 34 -0.987751 1 Zn dyz
Vector 117 Occ=0.000000D+00 E= 1.559119D+01
MO Center= -7.7D-01, -3.1D-15, -7.1D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.978415 1 Zn gxxyz 116 1.977855 1 Zn gyyyz
118 1.977879 1 Zn gyzzz 40 1.832918 1 Zn dyz
94 -1.314741 1 Zn gxxyz 101 -1.312664 1 Zn gyyyz
103 -1.312731 1 Zn gyzzz 108 -1.057874 1 Zn gxxyy
110 1.057840 1 Zn gxxzz 115 -1.057619 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560130D+01
MO Center= -7.2D-01, 8.6D-14, 5.8D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.342543 1 Zn px 21 12.243077 1 Zn px
73 -10.028382 1 Zn fxyy 75 -10.024285 1 Zn fxzz
70 -9.880539 1 Zn fxxx 15 7.371524 1 Zn px
80 -6.448279 1 Zn fxxx 83 -6.422788 1 Zn fxyy
85 -6.424368 1 Zn fxzz 18 5.047877 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560714D+01
MO Center= -7.3D-01, -8.6D-14, -3.7D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.666630 1 Zn gxxxy 111 2.665429 1 Zn gxyyy
113 2.665296 1 Zn gxyzz 37 2.505889 1 Zn dxy
91 -1.754085 1 Zn gxxxy 96 -1.757738 1 Zn gxyyy
98 -1.757359 1 Zn gxyzz 31 -1.290477 1 Zn dxy
107 1.156631 1 Zn gxxxz 112 1.156376 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560906D+01
MO Center= -7.3D-01, 7.7D-15, -1.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.664780 1 Zn gxxxz 112 2.663499 1 Zn gxyyz
114 2.663366 1 Zn gxzzz 38 2.504257 1 Zn dxz
92 -1.752559 1 Zn gxxxz 97 -1.756014 1 Zn gxyyz
99 -1.755634 1 Zn gxzzz 32 -1.290266 1 Zn dxz
14 -1.242542 1 Zn pz 106 -1.155828 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565692D+01
MO Center= -7.6D-01, -4.1D-15, -6.0D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.850504 1 Zn gxxxx 36 1.690969 1 Zn dxx
117 -1.359794 1 Zn gyyzz 108 1.175661 1 Zn gxxyy
110 1.163902 1 Zn gxxzz 102 1.143299 1 Zn gyyzz
90 -1.066321 1 Zn gxxxx 30 -1.056036 1 Zn dxx
41 -0.774980 1 Zn dzz 39 -0.764446 1 Zn dyy
Vector 122 Occ=0.000000D+00 E= 1.573732D+01
MO Center= -7.7D-01, 3.3D-17, 6.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.335709 1 Zn fyyz 77 -1.332073 1 Zn fyyz
68 -1.158374 1 Zn fyzz 69 -0.776391 1 Zn fzzz
78 0.668786 1 Zn fyzz 87 0.542123 1 Zn fyyz
79 0.445403 1 Zn fzzz 66 0.393306 1 Zn fyyy
88 -0.263638 1 Zn fyzz 76 -0.217456 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573732D+01
MO Center= -7.7D-01, 3.9D-16, 7.7D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.332542 1 Zn fyzz 78 -1.334532 1 Zn fyzz
67 1.169011 1 Zn fyyz 66 -0.779564 1 Zn fyyy
77 -0.660534 1 Zn fyyz 88 0.538659 1 Zn fyzz
76 0.442947 1 Zn fyyy 69 -0.382671 1 Zn fzzz
87 0.275264 1 Zn fyyz 79 0.225710 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.574059D+01
MO Center= -7.7D-01, -3.0D-16, 1.4D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.440005 1 Zn fxyz 74 -1.966413 1 Zn fxyz
63 1.263054 1 Zn fxyy 65 -1.247937 1 Zn fxzz
84 0.801425 1 Zn fxyz 75 0.740469 1 Zn fxzz
73 -0.694892 1 Zn fxyy 83 0.312306 1 Zn fxyy
85 -0.272685 1 Zn fxzz 108 -0.046366 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.574059D+01
MO Center= -7.7D-01, -5.4D-16, 1.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.511070 1 Zn fxyz 63 -1.720961 1 Zn fxyy
65 1.719111 1 Zn fxzz 74 -1.435406 1 Zn fxyz
75 -0.986010 1 Zn fxzz 73 0.980441 1 Zn fxyy
84 0.585009 1 Zn fxyz 83 -0.403142 1 Zn fxyy
85 0.398299 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576272D+01
MO Center= -7.9D-01, 2.2D-14, -2.6D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.656219 1 Zn gyyzz 108 7.492085 1 Zn gxxyy
110 7.504894 1 Zn gxxzz 6 7.048635 1 Zn s
4 -4.411471 1 Zn s 33 -4.018610 1 Zn dyy
35 -4.025023 1 Zn dzz 30 -3.935936 1 Zn dxx
115 3.821999 1 Zn gyyyy 119 3.834863 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577226D+01
MO Center= -7.8D-01, -1.0D-16, -1.0D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.475406 1 Zn fxxy 71 -1.247849 1 Zn fxxy
62 1.073655 1 Zn fxxz 81 0.728017 1 Zn fxxy
68 -0.613596 1 Zn fyzz 66 -0.604599 1 Zn fyyy
78 0.547534 1 Zn fyzz 72 -0.541231 1 Zn fxxz
76 0.542391 1 Zn fyyy 82 0.315752 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577360D+01
MO Center= -7.8D-01, -1.9D-16, 5.9D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.475881 1 Zn fxxz 72 -1.244573 1 Zn fxxz
61 -1.073860 1 Zn fxxy 82 0.730611 1 Zn fxxz
69 -0.608851 1 Zn fzzz 67 -0.600232 1 Zn fyyz
79 0.548574 1 Zn fzzz 77 0.543647 1 Zn fyyz
71 0.539804 1 Zn fxxy 81 -0.316897 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.589406D+01
MO Center= -8.2D-01, -3.8D-17, 2.2D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.865460 1 Zn fxxx 12 1.819400 1 Zn px
65 -1.678954 1 Zn fxzz 63 -1.665784 1 Zn fxyy
21 1.413563 1 Zn px 83 -1.400860 1 Zn fxyy
85 -1.403974 1 Zn fxzz 15 1.162147 1 Zn px
60 1.014179 1 Zn fxxx 18 0.782294 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723143D+01
MO Center= 1.5D+00, 6.2D-18, 9.2D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261400 2 S py 127 -1.112006 2 S py
137 -0.865230 2 S py 131 0.547099 2 S pz
140 0.536412 2 S py 128 -0.482303 2 S pz
138 -0.375271 2 S pz 143 -0.365577 2 S py
141 0.232655 2 S pz 134 0.214326 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725423D+01
MO Center= 1.5D+00, 2.1D-17, -5.2D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261777 2 S pz 128 -1.111847 2 S pz
138 -0.866305 2 S pz 130 -0.547262 2 S py
141 0.536734 2 S pz 127 0.482234 2 S py
137 0.375737 2 S py 144 -0.365326 2 S pz
140 -0.232794 2 S py 135 0.214182 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.744995D+01
MO Center= 1.4D+00, -2.2D-18, -1.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.397153 2 S px 126 -1.213138 2 S px
136 -1.065430 2 S px 139 0.896136 2 S px
12 0.749823 1 Zn px 4 -0.575115 1 Zn s
15 0.563014 1 Zn px 70 -0.527877 1 Zn fxxx
21 0.520725 1 Zn px 7 0.491774 1 Zn s
Vector 133 Occ=0.000000D+00 E= 1.943985D+01
MO Center= -7.7D-01, 1.1D-15, -2.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.066663 1 Zn gxxyz 109 -3.283421 1 Zn gxxyz
93 3.019357 1 Zn gxxyy 95 -2.679519 1 Zn gxxzz
101 -2.099680 1 Zn gyyyz 108 -1.635020 1 Zn gxxyy
110 1.449346 1 Zn gxxzz 116 1.137036 1 Zn gyyyz
100 -0.478881 1 Zn gyyyy 104 0.471056 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943988D+01
MO Center= -7.7D-01, 1.6D-15, -3.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.682111 1 Zn gxxyz 109 -3.075295 1 Zn gxxyz
93 -3.024621 1 Zn gxxyy 95 3.024191 1 Zn gxxzz
102 -1.705571 1 Zn gyyzz 110 -1.641153 1 Zn gxxzz
108 1.632610 1 Zn gxxyy 103 -1.020379 1 Zn gyzzz
117 0.919019 1 Zn gyyzz 101 -0.873900 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.944004D+01
MO Center= -7.7D-01, -1.3D-15, 3.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.761509 1 Zn gxyyz 112 -4.201155 1 Zn gxyyz
99 -2.319565 1 Zn gxzzz 98 -2.217302 1 Zn gxyzz
96 1.352653 1 Zn gxyyy 114 1.255901 1 Zn gxzzz
113 1.200908 1 Zn gxyzz 111 -0.731569 1 Zn gxyyy
91 -0.615295 1 Zn gxxxy 106 0.334078 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.944007D+01
MO Center= -7.7D-01, -9.7D-16, 2.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.484859 1 Zn gxyzz 113 -4.051876 1 Zn gxyzz
97 3.003625 1 Zn gxyyz 96 -2.673277 1 Zn gxyyy
112 -1.625473 1 Zn gxyyz 111 1.446898 1 Zn gxyyy
99 -0.593910 1 Zn gxzzz 92 -0.408615 1 Zn gxxxz
114 0.321934 1 Zn gxzzz 107 0.221880 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.944064D+01
MO Center= -7.7D-01, -4.0D-16, 4.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.966831 1 Zn gyzzz 101 -3.368423 1 Zn gyyyz
118 -2.147938 1 Zn gyzzz 116 1.823476 1 Zn gyyyz
94 -1.793526 1 Zn gxxyz 109 0.970548 1 Zn gxxyz
93 -0.902256 1 Zn gxxyy 95 0.796374 1 Zn gxxzz
108 0.487570 1 Zn gxxyy 110 -0.431627 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.944064D+01
MO Center= -7.7D-01, -3.9D-16, 3.3D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.481701 1 Zn gyyzz 117 -2.953772 1 Zn gyyzz
94 1.774995 1 Zn gxxyz 104 -1.068605 1 Zn gzzzz
109 -0.960528 1 Zn gxxyz 93 -0.935866 1 Zn gxxyy
95 0.939764 1 Zn gxxzz 100 -0.755716 1 Zn gyyyy
119 0.585730 1 Zn gzzzz 108 0.520536 1 Zn gxxyy
Vector 139 Occ=0.000000D+00 E= 1.944253D+01
MO Center= -7.7D-01, -4.1D-17, 2.9D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.711878 1 Zn gxxxy 98 -3.225352 1 Zn gxyzz
96 -2.629407 1 Zn gxyyy 106 -2.014839 1 Zn gxxxy
113 1.742785 1 Zn gxyzz 99 -1.622652 1 Zn gxzzz
92 1.609854 1 Zn gxxxz 111 1.420174 1 Zn gxyyy
107 -0.873842 1 Zn gxxxz 114 0.877008 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944379D+01
MO Center= -7.7D-01, -4.0D-17, 7.8D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.740221 1 Zn gxxxz 99 -2.898907 1 Zn gxzzz
97 -2.502078 1 Zn gxyyz 98 2.046504 1 Zn gxyzz
107 -2.030148 1 Zn gxxxz 91 -1.622211 1 Zn gxxxy
114 1.566275 1 Zn gxzzz 112 1.351448 1 Zn gxyyz
113 -1.106559 1 Zn gxyzz 96 0.936882 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945727D+01
MO Center= -7.7D-01, -2.9D-17, 2.3D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.011603 1 Zn gxxzz 93 3.738708 1 Zn gxxyy
110 -2.174176 1 Zn gxxzz 108 -2.026453 1 Zn gxxyy
90 -1.303328 1 Zn gxxxx 102 -0.973402 1 Zn gyyzz
105 0.723658 1 Zn gxxxx 104 -0.509804 1 Zn gzzzz
117 0.512260 1 Zn gyyzz 100 -0.464307 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491794D+01
MO Center= -7.7D-01, -1.5D-16, -5.8D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.170339 1 Zn py 14 3.977912 1 Zn pz
71 -3.692299 1 Zn fxxy 76 -3.695162 1 Zn fyyy
78 -3.695180 1 Zn fyzz 61 -3.432293 1 Zn fxxy
66 -3.431076 1 Zn fyyy 68 -3.431080 1 Zn fyzz
22 2.641760 1 Zn py 10 1.611469 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491920D+01
MO Center= -7.7D-01, 2.8D-17, -3.7D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.170516 1 Zn pz 13 -3.977989 1 Zn py
72 -3.692452 1 Zn fxxz 77 -3.695297 1 Zn fyyz
79 -3.695278 1 Zn fzzz 62 -3.432283 1 Zn fxxz
67 -3.431075 1 Zn fyyz 69 -3.431093 1 Zn fzzz
23 2.641907 1 Zn pz 11 1.611481 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500130D+01
MO Center= -7.7D-01, -1.7D-16, -3.3D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.107570 1 Zn px 70 -4.121667 1 Zn fxxx
73 -4.090658 1 Zn fxyy 75 -4.090678 1 Zn fxzz
60 -3.745885 1 Zn fxxx 63 -3.755880 1 Zn fxyy
65 -3.755898 1 Zn fxzz 21 2.966134 1 Zn px
15 1.779605 1 Zn px 9 1.765404 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150721D+01
MO Center= -7.7D-01, 1.3D-15, 1.3D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.196353 1 Zn dyz 34 -16.888672 1 Zn dyz
94 14.328583 1 Zn gxxyz 101 14.328763 1 Zn gyyyz
103 14.328761 1 Zn gyzzz 109 10.622529 1 Zn gxxyz
116 10.622640 1 Zn gyyyz 118 10.622632 1 Zn gyzzz
40 -9.378174 1 Zn dyz 45 2.183930 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150721D+01
MO Center= -7.7D-01, -3.3D-16, 2.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.150009 1 Zn dyy 47 -11.046944 1 Zn dzz
33 -8.485157 1 Zn dyy 35 8.403971 1 Zn dzz
95 -7.195726 1 Zn gxxzz 100 7.198187 1 Zn gyyyy
93 7.133244 1 Zn gxxyy 104 -7.130962 1 Zn gzzzz
110 -5.333609 1 Zn gxxzz 115 5.337022 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151483D+01
MO Center= -7.7D-01, 2.6D-16, 2.5D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.721718 1 Zn dxy 31 -15.795401 1 Zn dxy
91 13.379166 1 Zn gxxxy 96 13.381067 1 Zn gxyyy
98 13.381060 1 Zn gxyzz 106 9.933262 1 Zn gxxxy
111 9.931060 1 Zn gxyyy 113 9.931063 1 Zn gxyzz
44 8.991202 1 Zn dxz 37 -8.734959 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151616D+01
MO Center= -7.7D-01, -4.9D-16, 1.9D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.721734 1 Zn dxz 32 -15.795354 1 Zn dxz
92 13.379155 1 Zn gxxxz 97 13.381085 1 Zn gxyyz
99 13.381078 1 Zn gxzzz 107 9.933254 1 Zn gxxxz
112 9.931017 1 Zn gxyyz 114 9.931020 1 Zn gxzzz
43 -8.991209 1 Zn dxy 38 -8.735018 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153818D+01
MO Center= -7.7D-01, 6.7D-16, -3.6D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.046327 1 Zn dxx 30 -9.985128 1 Zn dxx
90 8.422173 1 Zn gxxxx 102 -8.417653 1 Zn gyyzz
47 -6.614335 1 Zn dzz 45 -6.389645 1 Zn dyy
105 6.275608 1 Zn gxxxx 117 -6.266577 1 Zn gyyzz
36 -5.476406 1 Zn dxx 35 5.075479 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651068D+01
MO Center= -7.8D-01, 3.7D-15, -9.8D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.111088 1 Zn gxxyy 110 28.112210 1 Zn gxxzz
117 28.122622 1 Zn gyyzz 30 -21.372422 1 Zn dxx
33 -21.390217 1 Zn dyy 35 -21.391984 1 Zn dzz
93 20.714255 1 Zn gxxyy 95 20.715693 1 Zn gxxzz
102 20.722969 1 Zn gyyzz 6 17.290558 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457072D+01
MO Center= -7.7D-01, 5.4D-15, -2.2D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.876601 1 Zn s 30 -26.246965 1 Zn dxx
33 -26.228403 1 Zn dyy 35 -26.228397 1 Zn dzz
108 25.421014 1 Zn gxxyy 110 25.421014 1 Zn gxxzz
117 25.414252 1 Zn gyyzz 3 20.814852 1 Zn s
6 20.061925 1 Zn s 5 -15.677468 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945460D+02
MO Center= 1.5D+00, -5.7D-19, -1.9D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948869 2 S s 122 -1.733671 2 S s
120 -1.553658 2 S s 124 1.171528 2 S s
123 0.862865 2 S s 125 0.792085 2 S s
145 -0.577251 2 S dxx 148 -0.576235 2 S dyy
150 -0.576250 2 S dzz 154 -0.390188 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496834D+02
MO Center= -7.7D-01, -5.9D-20, 1.8D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028593 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014446D+01
MO Center= 1.5D+00, -1.5D-18, -1.7D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410871 2 S s
Vector 3 Occ=1.000000D+00 E=-4.317927D+01
MO Center= -7.7D-01, -2.8D-16, -1.5D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980304 1 Zn s 3 -0.049729 1 Zn s
108 0.029566 1 Zn gxxyy 110 0.029552 1 Zn gxxzz
117 0.029564 1 Zn gyyzz 4 0.025777 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816155D+01
MO Center= -7.7D-01, -4.7D-17, -1.3D-17, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915984 1 Zn py 11 0.397278 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816131D+01
MO Center= -7.7D-01, -1.9D-16, 4.5D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915984 1 Zn pz 10 -0.397278 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816040D+01
MO Center= -7.7D-01, 4.7D-16, -2.9D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509353D+00
MO Center= 1.5D+00, 1.6D-16, -1.2D-16, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595025 2 S s 122 0.518060 2 S s
121 -0.320586 2 S s 120 -0.119686 2 S s
124 0.030813 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427324D+00
MO Center= 1.5D+00, -1.2D-16, 6.2D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708875 2 S px 126 0.379002 2 S px
136 0.055492 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421654D+00
MO Center= 1.5D+00, 1.6D-16, -3.7D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650668 2 S pz 128 0.348650 2 S pz
130 -0.282197 2 S py 127 -0.151211 2 S py
138 0.048032 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418458D+00
MO Center= 1.5D+00, -2.2D-16, -9.7D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650545 2 S py 127 0.346868 2 S py
131 0.282143 2 S pz 128 0.150438 2 S pz
137 0.051453 2 S py
Vector 11 Occ=1.000000D+00 E=-5.381710D+00
MO Center= -7.8D-01, 4.2D-16, -4.3D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639470 1 Zn s 4 0.364699 1 Zn s
30 0.168439 1 Zn dxx 33 0.168914 1 Zn dyy
35 0.168659 1 Zn dzz 5 -0.116072 1 Zn s
48 0.097269 1 Zn dxx 51 0.096826 1 Zn dyy
53 0.096785 1 Zn dzz 2 -0.075931 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.760744D+00
MO Center= -7.7D-01, 3.4D-16, -1.9D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891481 1 Zn py 14 0.386657 1 Zn pz
22 -0.035962 1 Zn py 19 -0.029124 1 Zn py
71 0.025203 1 Zn fxxy 76 0.025196 1 Zn fyyy
78 0.025143 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.759987D+00
MO Center= -7.7D-01, 4.8D-15, -1.1D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891520 1 Zn pz 13 -0.386673 1 Zn py
23 -0.036076 1 Zn pz 20 -0.029235 1 Zn pz
72 0.025259 1 Zn fxxz 77 0.025224 1 Zn fyyz
79 0.025170 1 Zn fzzz
Vector 14 Occ=1.000000D+00 E=-3.759872D+00
MO Center= -7.7D-01, -5.4D-15, 1.2D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.973792 1 Zn px 21 -0.037369 1 Zn px
18 -0.032419 1 Zn px 73 0.026025 1 Zn fxyy
75 0.025899 1 Zn fxzz 70 0.025595 1 Zn fxxx
Vector 15 Occ=1.000000D+00 E=-9.783873D-01
MO Center= 1.3D-01, -6.4D-16, -2.4D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.702850 1 Zn dxx 124 0.435685 2 S s
33 -0.364274 1 Zn dyy 35 -0.343949 1 Zn dzz
123 -0.234872 2 S s 125 0.201119 2 S s
122 -0.137440 2 S s 48 0.092951 1 Zn dxx
121 0.065083 2 S s 7 -0.059233 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.511295D-01
MO Center= -7.7D-01, -9.3D-15, 1.7D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531885 1 Zn dxz 31 -0.664400 1 Zn dxy
50 0.182518 1 Zn dxz 49 -0.079161 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.509936D-01
MO Center= -7.7D-01, 1.1D-15, 3.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.151247 1 Zn dyz 33 -0.608829 1 Zn dyy
35 0.608764 1 Zn dzz 52 0.132957 1 Zn dyz
51 -0.070313 1 Zn dyy 53 0.070307 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.509906D-01
MO Center= -7.7D-01, 3.6D-15, -9.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.217408 1 Zn dyz 35 -0.580169 1 Zn dzz
33 0.570908 1 Zn dyy 52 0.140544 1 Zn dyz
51 0.067240 1 Zn dyy 53 -0.065647 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.505878D-01
MO Center= -7.7D-01, 2.0D-16, 5.2D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532941 1 Zn dxy 32 0.664858 1 Zn dxz
49 0.183773 1 Zn dxy 50 0.079705 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180732D-01
MO Center= 4.1D-01, 4.7D-15, -1.4D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.646183 1 Zn dxx 124 -0.507925 2 S s
35 -0.334983 1 Zn dzz 33 -0.328155 1 Zn dyy
123 0.271084 2 S s 125 -0.244139 2 S s
122 0.159342 2 S s 121 -0.075313 2 S s
48 0.068755 1 Zn dxx 151 -0.054772 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.928284D-01
MO Center= 6.0D-01, -4.5D-15, 9.0D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.398653 2 S px 4 0.355395 1 Zn s
125 0.196415 2 S s 136 0.192386 2 S px
124 0.180391 2 S s 3 0.176423 1 Zn s
129 -0.137681 2 S px 142 0.124016 2 S px
123 -0.095737 2 S s 6 -0.080522 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.211545D-01
MO Center= 1.3D+00, 8.4D-15, -1.9D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.535317 2 S pz 144 0.282623 2 S pz
138 0.254875 2 S pz 140 -0.232180 2 S py
131 -0.175158 2 S pz 32 -0.125539 1 Zn dxz
143 -0.122578 2 S py 137 -0.110541 2 S py
128 -0.091366 2 S pz 17 0.078471 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.572551D-01
MO Center= -6.2D-01, -4.5D-15, -6.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.359811 2 S px 4 -0.325686 1 Zn s
15 -0.203999 1 Zn px 142 0.190177 2 S px
18 -0.177333 1 Zn px 136 0.167876 2 S px
30 0.134308 1 Zn dxx 3 -0.132132 1 Zn s
129 -0.116896 2 S px 24 -0.102076 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.427657D-01
MO Center= 1.1D+00, 2.0D-14, 1.6D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.442200 2 S py 143 0.366376 2 S py
137 0.208476 2 S py 141 0.191788 2 S pz
144 0.158908 2 S pz 130 -0.151026 2 S py
16 0.112017 1 Zn py 31 -0.098912 1 Zn dxy
19 0.096534 1 Zn py 138 0.090422 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.128444D-01
MO Center= -7.9D-01, -4.8D-14, 1.0D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.481638 1 Zn pz 17 0.353125 1 Zn pz
20 0.296161 1 Zn pz 25 -0.208927 1 Zn py
141 -0.177616 2 S pz 144 -0.174567 2 S pz
16 -0.153256 1 Zn py 19 -0.128372 1 Zn py
138 -0.081952 2 S pz 153 -0.081210 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.091428D-01
MO Center= -6.1D-01, -4.9D-14, 1.1D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.512020 1 Zn py 16 0.334119 1 Zn py
19 0.279743 1 Zn py 143 -0.260043 2 S py
140 -0.233698 2 S py 26 0.222098 1 Zn pz
17 0.144860 1 Zn pz 20 0.121434 1 Zn pz
144 -0.112792 2 S pz 137 -0.101247 2 S py
Vector 27 Occ=0.000000D+00 E=-1.371198D-01
MO Center= -7.2D-03, -4.4D-15, -1.0D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.085119 1 Zn s 24 1.088451 1 Zn px
132 -0.841441 2 S s 125 -0.398058 2 S s
27 0.379763 1 Zn px 8 0.366759 1 Zn s
133 0.264295 2 S px 124 -0.239445 2 S s
142 0.179473 2 S px 139 0.136348 2 S px
Vector 28 Occ=0.000000D+00 E=-1.237383D-01
MO Center= -2.1D+00, -1.7D-12, 4.2D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.883177 1 Zn s 132 0.619300 2 S s
4 0.611226 1 Zn s 24 -0.522636 1 Zn px
142 -0.279515 2 S px 5 0.264943 1 Zn s
27 -0.209140 1 Zn px 133 -0.191773 2 S px
30 -0.167213 1 Zn dxx 35 -0.145543 1 Zn dzz
Vector 29 Occ=0.000000D+00 E=-8.579382D-02
MO Center= -4.5D-01, 8.0D-13, -1.8D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.940279 1 Zn pz 28 -0.416647 1 Zn py
17 -0.239282 1 Zn pz 26 -0.203135 1 Zn pz
20 -0.194753 1 Zn pz 135 0.184054 2 S pz
56 -0.138564 1 Zn dxz 16 0.106702 1 Zn py
25 0.089485 1 Zn py 19 0.086753 1 Zn py
Vector 30 Occ=0.000000D+00 E=-8.542658D-02
MO Center= -2.3D-01, -1.7D-13, -1.6D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.843540 1 Zn py 29 0.375528 1 Zn pz
16 -0.278172 1 Zn py 134 0.265407 2 S py
19 -0.225257 1 Zn py 25 -0.132442 1 Zn py
55 -0.124771 1 Zn dxy 17 -0.123081 1 Zn pz
135 0.117187 2 S pz 20 -0.099763 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.481285D-02
MO Center= 2.0D+00, -2.7D-13, 4.3D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.967496 1 Zn s 132 -2.683419 2 S s
24 1.807632 1 Zn px 142 0.955195 2 S px
133 -0.420321 2 S px 27 -0.386072 1 Zn px
8 -0.277199 1 Zn s 59 -0.266592 1 Zn dzz
54 -0.216043 1 Zn dxx 57 -0.211497 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.076326D-02
MO Center= -5.5D-01, -4.0D-12, 8.2D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.201641 2 S px 132 2.181247 2 S s
24 -1.537836 1 Zn px 7 -1.233313 1 Zn s
27 1.112740 1 Zn px 59 -0.466442 1 Zn dzz
57 -0.381423 1 Zn dyy 8 -0.277823 1 Zn s
54 -0.264151 1 Zn dxx 15 -0.251366 1 Zn px
Vector 33 Occ=0.000000D+00 E=-4.680162D-02
MO Center= 4.1D-01, 3.2D-13, 1.5D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.852902 2 S py 143 -0.839040 2 S py
135 0.804251 2 S pz 28 -0.738837 1 Zn py
55 0.393254 1 Zn dxy 144 -0.364224 2 S pz
25 -0.323185 1 Zn py 29 -0.320682 1 Zn pz
140 -0.228429 2 S py 56 0.170681 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.442098D-02
MO Center= 7.1D-01, 2.9D-12, -6.8D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.015849 2 S pz 144 -0.986326 2 S pz
134 -0.874848 2 S py 29 -0.635096 1 Zn pz
26 -0.465037 1 Zn pz 143 0.428006 2 S py
56 0.360417 1 Zn dxz 28 0.275654 1 Zn py
25 0.201713 1 Zn py 17 0.181983 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.112229D-02
MO Center= 4.8D-01, 7.2D-13, -1.6D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.169581 2 S s 8 -2.232702 1 Zn s
24 -1.500529 1 Zn px 27 -1.007495 1 Zn px
133 -0.869464 2 S px 142 -0.773713 2 S px
125 -0.765295 2 S s 59 -0.696902 1 Zn dzz
54 -0.648075 1 Zn dxx 58 0.585961 1 Zn dyz
Vector 36 Occ=0.000000D+00 E=-1.724477D-02
MO Center= -6.9D-01, -2.1D-14, 6.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.211124 1 Zn dyz 57 -0.646769 1 Zn dyy
59 0.647257 1 Zn dzz 155 0.118593 2 S dyz
52 -0.106604 1 Zn dyz 40 -0.104587 1 Zn dyz
34 -0.073912 1 Zn dyz 154 -0.063333 2 S dyy
156 0.063376 2 S dzz 51 0.057028 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.705087D-02
MO Center= -4.0D-01, -1.6D-13, 4.6D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.245114 2 S s 8 -1.424710 1 Zn s
7 1.298123 1 Zn s 58 -1.145798 1 Zn dyz
57 -1.089869 1 Zn dyy 24 -0.735205 1 Zn px
54 -0.701893 1 Zn dxx 133 -0.461062 2 S px
125 -0.376800 2 S s 27 -0.333882 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.429521D-02
MO Center= -1.2D+00, -1.1D-12, 2.2D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.729971 1 Zn s 132 -6.565660 2 S s
133 3.272819 2 S px 8 -2.620047 1 Zn s
24 2.070544 1 Zn px 59 -1.333351 1 Zn dzz
57 -1.222809 1 Zn dyy 54 -1.196245 1 Zn dxx
125 1.007369 2 S s 27 0.596275 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.557497D-02
MO Center= -5.9D-01, 9.1D-14, 3.8D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.894354 1 Zn dxy 56 0.821245 1 Zn dxz
28 0.557472 1 Zn py 143 -0.534340 2 S py
134 -0.342586 2 S py 152 -0.246010 2 S dxy
29 0.241584 1 Zn pz 144 -0.231663 2 S pz
16 0.227665 1 Zn py 25 -0.188093 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.040661D-02
MO Center= -6.9D-01, 1.2D-12, -2.8D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.719501 1 Zn dxz 55 -0.745189 1 Zn dxy
29 0.687280 1 Zn pz 26 -0.497451 1 Zn pz
135 -0.404039 2 S pz 144 -0.373898 2 S pz
17 0.349344 1 Zn pz 28 -0.298063 1 Zn py
20 0.274882 1 Zn pz 153 -0.264149 2 S dxz
Vector 41 Occ=0.000000D+00 E= 4.022657D-02
MO Center= -3.8D-01, 1.7D-13, -8.4D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.119034 1 Zn py 26 0.918543 1 Zn pz
28 -0.919140 1 Zn py 16 -0.846707 1 Zn py
55 0.767374 1 Zn dxy 19 -0.681407 1 Zn py
29 -0.398548 1 Zn pz 17 -0.366981 1 Zn pz
56 0.332275 1 Zn dxz 13 -0.302971 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.155621D-02
MO Center= -3.9D-01, 1.2D-12, -2.7D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.038224 1 Zn pz 56 1.009375 1 Zn dxz
25 -0.883410 1 Zn py 29 -0.841311 1 Zn pz
17 -0.796657 1 Zn pz 20 -0.642427 1 Zn pz
144 -0.463055 2 S pz 55 -0.437676 1 Zn dxy
28 0.364574 1 Zn py 16 0.345329 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.494886D-02
MO Center= -3.2D-02, -1.9D-13, 4.7D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.111263 1 Zn s 132 -8.071260 2 S s
24 5.807822 1 Zn px 133 4.363133 2 S px
54 1.203618 1 Zn dxx 15 -1.026875 1 Zn px
4 1.012746 1 Zn s 18 -0.922415 1 Zn px
27 -0.875157 1 Zn px 5 0.687729 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.215974D-01
MO Center= 1.1D+00, 3.8D-14, -7.4D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.569290 1 Zn s 132 -5.082995 2 S s
24 4.146195 1 Zn px 125 -3.617323 2 S s
142 3.207115 2 S px 57 -2.523323 1 Zn dyy
59 -2.529249 1 Zn dzz 4 -1.471705 1 Zn s
5 -1.473241 1 Zn s 8 -1.113098 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756095D-01
MO Center= -1.2D+00, 2.6D-13, -2.1D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.328835 1 Zn s 54 -6.375294 1 Zn dxx
132 4.473671 2 S s 57 -3.946449 1 Zn dyy
59 -3.961673 1 Zn dzz 24 -2.833507 1 Zn px
8 -2.564364 1 Zn s 142 -2.319306 2 S px
5 -2.195332 1 Zn s 125 1.822757 2 S s
Vector 46 Occ=0.000000D+00 E= 1.869256D-01
MO Center= 1.5D+00, -1.2D-13, -5.3D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.833870 2 S py 134 -2.255924 2 S py
144 1.229559 2 S pz 140 -0.988659 2 S py
135 -0.978751 2 S pz 28 0.497622 1 Zn py
141 -0.428953 2 S pz 29 0.215917 1 Zn pz
152 0.203078 2 S dxy 49 -0.167858 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.119256D-01
MO Center= 1.5D+00, 5.4D-14, -1.3D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.698631 2 S pz 135 -2.094123 2 S pz
143 -1.170907 2 S py 134 0.908660 2 S py
141 -0.912880 2 S pz 29 0.436734 1 Zn pz
140 0.396094 2 S py 153 0.324557 2 S dxz
28 -0.189489 1 Zn py 152 -0.140818 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.197876D-01
MO Center= 5.3D-01, 7.3D-15, -7.3D-15, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.843320 1 Zn s 132 -7.698299 2 S s
133 4.180333 2 S px 24 3.802265 1 Zn px
57 -2.616629 1 Zn dyy 59 -2.600347 1 Zn dzz
142 -1.895777 2 S px 125 1.332919 2 S s
8 -1.217347 1 Zn s 139 0.914563 2 S px
Vector 49 Occ=0.000000D+00 E= 2.770002D-01
MO Center= 1.3D+00, 4.3D-15, -3.8D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075431 2 S dyz 154 -0.574515 2 S dyy
156 0.574570 2 S dzz 58 -0.303613 1 Zn dyz
149 0.206342 2 S dyz 57 0.162265 1 Zn dyy
59 -0.162140 1 Zn dzz 148 -0.110241 2 S dyy
150 0.110234 2 S dzz 84 0.096500 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.894264D-01
MO Center= 1.3D+00, -7.5D-17, -3.0D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.529222 2 S s 155 1.111907 2 S dyz
156 -0.933065 2 S dzz 132 -0.680762 2 S s
124 -0.646069 2 S s 151 -0.499993 2 S dxx
54 -0.435798 1 Zn dxx 7 0.316573 1 Zn s
58 -0.301406 1 Zn dyz 24 -0.293464 1 Zn px
Vector 51 Occ=0.000000D+00 E= 2.988570D-01
MO Center= 1.2D+00, 1.1D-14, -5.2D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.259016 2 S s 132 -2.949239 2 S s
7 2.292554 1 Zn s 124 -2.171021 2 S s
151 -1.853427 2 S dxx 54 -1.697432 1 Zn dxx
154 -1.467313 2 S dyy 156 -1.192007 2 S dzz
24 -0.793144 1 Zn px 59 -0.787826 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.192262D-01
MO Center= 8.1D-01, 5.9D-15, 2.9D-16, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.589362 1 Zn dxy 152 1.328489 2 S dxy
143 -1.022525 2 S py 49 -0.832687 1 Zn dxy
56 0.689124 1 Zn dxz 153 0.576020 2 S dxz
144 -0.443302 2 S pz 31 0.429883 1 Zn dxy
50 -0.361050 1 Zn dxz 146 0.266310 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.302072D-01
MO Center= 8.0D-01, 6.5D-15, -1.5D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.654113 1 Zn dxz 153 1.287326 2 S dxz
144 -1.208088 2 S pz 50 -0.860241 1 Zn dxz
55 -0.717203 1 Zn dxy 152 -0.558164 2 S dxy
143 0.523856 2 S py 32 0.440062 1 Zn dxz
49 0.372981 1 Zn dxy 135 0.305965 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.820366D-01
MO Center= 9.0D-02, 3.1D-15, -2.6D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.656844 2 S s 7 -3.248239 1 Zn s
4 2.842935 1 Zn s 5 2.658423 1 Zn s
142 -2.448601 2 S px 57 2.323934 1 Zn dyy
59 1.612748 1 Zn dzz 24 -1.578242 1 Zn px
124 -1.399652 2 S s 52 -1.338984 1 Zn dyz
Vector 55 Occ=0.000000D+00 E= 4.909339D-01
MO Center= -7.9D-01, 6.6D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.877241 1 Zn dyz 58 -1.075395 1 Zn dyz
51 -1.002735 1 Zn dyy 53 1.002632 1 Zn dzz
34 -0.960282 1 Zn dyz 57 0.574772 1 Zn dyy
59 -0.574021 1 Zn dzz 33 0.512803 1 Zn dyy
35 -0.513019 1 Zn dzz 40 0.489263 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.954269D-01
MO Center= -8.5D-02, 3.6D-15, -5.6D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.944393 2 S s 7 -2.790043 1 Zn s
4 2.450163 1 Zn s 142 -2.202109 2 S px
5 2.180819 1 Zn s 59 2.050955 1 Zn dzz
52 1.491129 1 Zn dyz 24 -1.381967 1 Zn px
57 1.250300 1 Zn dyy 124 -1.243389 2 S s
Vector 57 Occ=0.000000D+00 E= 5.565047D-01
MO Center= -4.6D-01, -1.5D-15, -5.1D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.540950 1 Zn dxy 55 -1.369806 1 Zn dxy
31 -1.236971 1 Zn dxy 50 1.101840 1 Zn dxz
152 0.731973 2 S dxy 37 0.629647 1 Zn dxy
56 -0.593988 1 Zn dxz 32 -0.536390 1 Zn dxz
153 0.317412 2 S dxz 134 0.314550 2 S py
Vector 58 Occ=0.000000D+00 E= 5.666600D-01
MO Center= -4.3D-01, 4.9D-15, -1.0D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.525048 1 Zn dxz 56 -1.366867 1 Zn dxz
32 -1.214891 1 Zn dxz 49 -1.094956 1 Zn dxy
153 0.732053 2 S dxz 38 0.614066 1 Zn dxz
55 0.592730 1 Zn dxy 31 0.526824 1 Zn dxy
135 0.365266 2 S pz 152 -0.317442 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.197676D-01
MO Center= -7.2D-01, 5.1D-15, -4.3D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -9.910456 1 Zn s 5 9.700195 1 Zn s
4 9.101113 1 Zn s 54 7.747088 1 Zn dxx
57 7.284989 1 Zn dyy 59 7.316662 1 Zn dzz
3 3.112773 1 Zn s 125 -2.967323 2 S s
6 1.893945 1 Zn s 33 -1.893102 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.547053D-01
MO Center= -4.7D-01, 2.2D-14, -3.4D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.493555 1 Zn s 132 -5.197743 2 S s
24 3.508598 1 Zn px 133 2.731273 2 S px
48 -2.654514 1 Zn dxx 125 2.630585 2 S s
15 -2.212581 1 Zn px 18 -1.725039 1 Zn px
142 -1.477281 2 S px 4 1.384233 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.718156D-01
MO Center= -7.9D-01, 3.8D-15, -9.5D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.363748 1 Zn fxxy 16 1.316401 1 Zn py
86 -1.242321 1 Zn fyyy 88 -1.242131 1 Zn fyzz
25 -1.062582 1 Zn py 19 0.806584 1 Zn py
13 0.712399 1 Zn py 82 -0.591241 1 Zn fxxz
17 0.570749 1 Zn pz 87 -0.539668 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.751458D-01
MO Center= -7.9D-01, -7.0D-15, 1.6D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.367077 1 Zn fxxz 17 1.320694 1 Zn pz
87 -1.242426 1 Zn fyyz 89 -1.241919 1 Zn fzzz
26 -1.066639 1 Zn pz 20 0.810091 1 Zn pz
14 0.712897 1 Zn pz 81 0.592681 1 Zn fxxy
16 -0.572556 1 Zn py 86 0.538601 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.187187D-01
MO Center= -5.9D-01, 2.8D-15, 4.0D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.080097 1 Zn dxx 4 2.715788 1 Zn s
5 2.514823 1 Zn s 7 -2.056721 1 Zn s
57 1.766331 1 Zn dyy 59 1.767421 1 Zn dzz
132 -1.279713 2 S s 83 -1.245294 1 Zn fxyy
85 -1.244246 1 Zn fxzz 15 1.156178 1 Zn px
Vector 64 Occ=0.000000D+00 E= 1.286532D+00
MO Center= 1.3D+00, 1.3D-14, -1.5D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.970887 2 S s 151 -3.744953 2 S dxx
154 -3.637167 2 S dyy 156 -3.644991 2 S dzz
132 -1.852551 2 S s 123 -1.580125 2 S s
142 -1.083547 2 S px 4 1.057123 1 Zn s
124 1.044106 2 S s 54 -0.966316 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369205D+00
MO Center= -7.7D-01, 7.2D-15, -2.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.880183 1 Zn fyzz 87 1.631080 1 Zn fyyz
86 -0.639424 1 Zn fyyy 89 -0.504630 1 Zn fzzz
78 -0.156052 1 Zn fyzz 77 -0.133774 1 Zn fyyz
82 -0.112730 1 Zn fxxz 19 0.059171 1 Zn py
144 0.058464 2 S pz 141 -0.056740 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.369208D+00
MO Center= -7.7D-01, 9.3D-15, -3.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.885134 1 Zn fyyz 88 -1.570731 1 Zn fyzz
89 -0.637020 1 Zn fzzz 86 0.565025 1 Zn fyyy
77 -0.156338 1 Zn fyyz 78 0.131268 1 Zn fyzz
81 -0.083492 1 Zn fxxy 20 0.058481 1 Zn pz
19 -0.055999 1 Zn py 67 0.053243 1 Zn fyyz
Vector 67 Occ=0.000000D+00 E= 1.370412D+00
MO Center= -7.3D-01, -9.2D-15, 2.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.073969 1 Zn fxyz 83 1.300762 1 Zn fxyy
85 -1.302846 1 Zn fxzz 74 -0.252386 1 Zn fxyz
125 -0.241687 2 S s 149 -0.137920 2 S dyz
73 -0.107557 1 Zn fxyy 75 0.106211 1 Zn fxzz
156 0.096669 2 S dzz 151 0.090096 2 S dxx
Vector 68 Occ=0.000000D+00 E= 1.370414D+00
MO Center= -7.3D-01, -1.1D-14, 3.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.604758 1 Zn fxyz 83 -1.537485 1 Zn fxyy
85 1.537598 1 Zn fxzz 74 -0.213857 1 Zn fxyz
73 0.126270 1 Zn fxyy 75 -0.126203 1 Zn fxzz
149 -0.115872 2 S dyz 64 0.073205 1 Zn fxyz
150 -0.069470 2 S dzz 148 0.067437 2 S dyy
Vector 69 Occ=0.000000D+00 E= 1.377936D+00
MO Center= 2.3D-02, -6.2D-15, 1.5D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.785852 1 Zn fxxz 144 -0.935954 2 S pz
141 0.912052 2 S pz 138 -0.882663 2 S pz
81 -0.775699 1 Zn fxxy 89 -0.567433 1 Zn fzzz
135 0.517163 2 S pz 87 -0.501599 1 Zn fyyz
143 0.406312 2 S py 140 -0.395938 2 S py
Vector 70 Occ=0.000000D+00 E= 1.382531D+00
MO Center= -4.4D-02, -1.4D-15, -3.5D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.838392 1 Zn fxxy 143 -0.860807 2 S py
137 -0.833171 2 S py 140 0.831138 2 S py
82 0.797733 1 Zn fxxz 88 -0.599857 1 Zn fyzz
86 -0.552529 1 Zn fyyy 134 0.477163 2 S py
144 -0.373682 2 S pz 138 -0.361672 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.496177D+00
MO Center= 4.6D-01, -1.3D-15, -5.4D-16, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.744194 1 Zn s 5 4.662926 1 Zn s
57 2.769288 1 Zn dyy 59 2.767080 1 Zn dzz
7 -2.751217 1 Zn s 3 2.731408 1 Zn s
54 2.434410 1 Zn dxx 48 2.229461 1 Zn dxx
51 1.910859 1 Zn dyy 53 1.913265 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.580812D+00
MO Center= 9.4D-01, -3.0D-16, 1.2D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.616864 2 S pz 138 -1.403184 2 S pz
82 -1.290323 1 Zn fxxz 144 -1.198089 2 S pz
140 -0.702042 2 S py 135 0.695671 2 S pz
137 0.609275 2 S py 81 0.560265 1 Zn fxxy
143 0.520202 2 S py 87 0.366309 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.594186D+00
MO Center= 9.9D-01, -4.2D-15, 7.8D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.631004 2 S py 137 -1.441310 2 S py
81 -1.224572 1 Zn fxxy 143 -1.199669 2 S py
141 0.708194 2 S pz 134 0.702278 2 S py
138 -0.625815 2 S pz 82 -0.531713 1 Zn fxxz
144 -0.520913 2 S pz 86 0.350625 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.611733D+00
MO Center= -5.5D-01, -9.0D-15, 5.0D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.405425 1 Zn s 5 10.769342 1 Zn s
7 -7.157273 1 Zn s 54 7.015341 1 Zn dxx
57 6.754018 1 Zn dyy 59 6.748217 1 Zn dzz
3 6.526380 1 Zn s 48 5.061948 1 Zn dxx
51 4.955174 1 Zn dyy 53 4.958055 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.878456D+00
MO Center= 6.2D-01, -1.7D-15, 3.5D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.027018 2 S px 4 1.558188 1 Zn s
48 1.483403 1 Zn dxx 83 -1.463294 1 Zn fxyy
85 -1.458360 1 Zn fxzz 136 -1.130759 2 S px
151 -1.063097 2 S dxx 125 0.903845 2 S s
15 0.831992 1 Zn px 3 0.813784 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.966005D+00
MO Center= 1.4D+00, -1.8D-16, -1.2D-15, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401373 2 S dyz 155 -0.858992 2 S dyz
150 -0.723482 2 S dzz 148 0.587289 2 S dyy
154 -0.498391 2 S dyy 84 0.322963 1 Zn fxyz
156 0.305064 2 S dzz 125 0.233928 2 S s
85 -0.193689 1 Zn fxzz 124 0.159840 2 S s
Vector 77 Occ=0.000000D+00 E= 1.982258D+00
MO Center= 1.4D+00, 1.3D-15, -3.8D-15, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.311039 2 S dyz 155 -0.806486 2 S dyz
148 -0.700804 2 S dyy 150 0.700857 2 S dzz
154 0.431064 2 S dyy 156 -0.431169 2 S dzz
84 0.298919 1 Zn fxyz 83 -0.159832 1 Zn fxyy
85 0.159745 1 Zn fxzz 58 0.089410 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.086677D+00
MO Center= 1.3D+00, -1.1D-16, -1.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.738326 2 S dxz 153 -1.411121 2 S dxz
146 -0.754403 2 S dxy 82 -0.666872 1 Zn fxxz
152 0.612398 2 S dxy 50 -0.424697 1 Zn dxz
81 0.289398 1 Zn fxxy 32 0.284678 1 Zn dxz
38 -0.278995 1 Zn dxz 87 0.276373 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.104486D+00
MO Center= 1.3D+00, -1.2D-15, 3.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.737817 2 S dxy 152 -1.408352 2 S dxy
147 0.754180 2 S dxz 81 -0.651186 1 Zn fxxy
153 -0.611199 2 S dxz 49 -0.546315 1 Zn dxy
37 -0.524360 1 Zn dxy 31 0.490060 1 Zn dxy
82 -0.282615 1 Zn fxxz 86 0.272023 1 Zn fyyy
Vector 80 Occ=0.000000D+00 E= 2.111266D+00
MO Center= -7.7D-01, 7.1D-16, -1.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.439434 1 Zn dyz 34 -2.872742 1 Zn dyz
41 -1.678395 1 Zn dzz 52 1.685424 1 Zn dyz
39 1.630594 1 Zn dyy 35 1.398290 1 Zn dzz
33 -1.365503 1 Zn dyy 109 1.126677 1 Zn gxxyz
116 1.127758 1 Zn gyyyz 118 1.128254 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.111313D+00
MO Center= -7.7D-01, 1.9D-15, -2.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.309451 1 Zn dyz 34 -2.764285 1 Zn dyz
39 -1.720286 1 Zn dyy 41 1.719659 1 Zn dzz
52 1.622225 1 Zn dyz 33 1.436857 1 Zn dyy
35 -1.436429 1 Zn dzz 109 1.084058 1 Zn gxxyz
116 1.085421 1 Zn gyyyz 118 1.085395 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.153476D+00
MO Center= -7.7D-01, 1.3D-15, 9.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.451911 1 Zn dxy 31 -3.743243 1 Zn dxy
49 2.337693 1 Zn dxy 38 1.929548 1 Zn dxz
32 -1.622397 1 Zn dxz 106 1.448420 1 Zn gxxxy
111 1.453576 1 Zn gxyyy 113 1.453974 1 Zn gxyzz
43 -1.344552 1 Zn dxy 50 1.013202 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.158544D+00
MO Center= -7.8D-01, 7.4D-16, -1.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.473859 1 Zn dxz 32 -3.765610 1 Zn dxz
50 2.370750 1 Zn dxz 37 -1.939061 1 Zn dxy
31 1.632092 1 Zn dxy 114 1.460939 1 Zn gxzzz
107 1.453641 1 Zn gxxxz 112 1.460525 1 Zn gxyyz
44 -1.351231 1 Zn dxz 49 -1.027530 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.240622D+00
MO Center= -5.5D-01, -3.2D-15, 3.0D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.901561 1 Zn dxx 132 2.420834 2 S s
7 -2.331757 1 Zn s 36 2.326040 1 Zn dxx
30 -1.922140 1 Zn dxx 139 1.922621 2 S px
24 -1.729583 1 Zn px 4 -1.707165 1 Zn s
15 1.550753 1 Zn px 83 -1.545442 1 Zn fxyy
Vector 85 Occ=0.000000D+00 E= 2.390663D+00
MO Center= 6.3D-01, 1.3D-15, -2.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.250951 2 S s 7 2.052640 1 Zn s
36 -1.709459 1 Zn dxx 132 -1.712266 2 S s
30 1.590056 1 Zn dxx 4 -1.283950 1 Zn s
139 1.161175 2 S px 24 1.090237 1 Zn px
124 1.087766 2 S s 151 -1.041202 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.599684D+00
MO Center= 1.4D+00, -2.4D-16, 1.2D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.764506 2 S s 125 7.326787 2 S s
151 -3.496072 2 S dxx 154 -3.420834 2 S dyy
156 -3.431560 2 S dzz 123 -3.036672 2 S s
148 -2.841700 2 S dyy 145 -2.812054 2 S dxx
150 -2.824617 2 S dzz 132 -1.431886 2 S s
Vector 87 Occ=0.000000D+00 E= 3.773740D+00
MO Center= -7.8D-01, -3.8D-15, -1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.352879 1 Zn fxxy 76 1.322754 1 Zn fyyy
78 1.322397 1 Zn fyzz 13 -1.175360 1 Zn py
86 -0.805521 1 Zn fyyy 88 -0.805418 1 Zn fyzz
81 -0.801235 1 Zn fxxy 72 0.586857 1 Zn fxxz
77 0.574484 1 Zn fyyz 79 0.573505 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774485D+00
MO Center= -7.8D-01, -1.3D-15, 2.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353919 1 Zn fxxz 77 1.323247 1 Zn fyyz
79 1.322995 1 Zn fzzz 14 -1.176202 1 Zn pz
87 -0.805332 1 Zn fyyz 89 -0.805221 1 Zn fzzz
82 -0.800949 1 Zn fxxz 71 -0.587308 1 Zn fxxy
76 -0.574104 1 Zn fyyy 78 -0.573374 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.885793D+00
MO Center= -6.8D-01, 1.2D-16, 3.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.531308 1 Zn fxyy 75 1.531859 1 Zn fxzz
70 1.375337 1 Zn fxxx 12 -1.266390 1 Zn px
7 -1.020058 1 Zn s 80 -1.023049 1 Zn fxxx
4 0.883322 1 Zn s 83 -0.847235 1 Zn fxyy
85 -0.846768 1 Zn fxzz 54 0.711894 1 Zn dxx
Vector 90 Occ=0.000000D+00 E= 4.168646D+00
MO Center= -8.3D-01, -3.2D-14, 2.8D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.399158 1 Zn s 3 14.466445 1 Zn s
48 11.061968 1 Zn dxx 51 10.983674 1 Zn dyy
53 10.987065 1 Zn dzz 6 -10.680858 1 Zn s
5 9.038157 1 Zn s 54 5.896762 1 Zn dxx
57 5.919168 1 Zn dyy 59 5.916398 1 Zn dzz
Vector 91 Occ=0.000000D+00 E= 4.700490D+00
MO Center= -7.7D-01, 4.7D-16, -4.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.773508 1 Zn fyyz 87 -1.500067 1 Zn fyyz
79 -0.923318 1 Zn fzzz 78 -0.612904 1 Zn fyzz
89 0.503417 1 Zn fzzz 88 0.330944 1 Zn fyzz
76 0.205441 1 Zn fyyy 67 0.143999 1 Zn fyyz
86 -0.112556 1 Zn fyyy 69 -0.048052 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700491D+00
MO Center= -7.7D-01, -3.3D-17, -7.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.772343 1 Zn fyzz 88 -1.498853 1 Zn fyzz
76 -0.924482 1 Zn fyyy 77 0.614869 1 Zn fyyz
86 0.504632 1 Zn fyyy 87 -0.332996 1 Zn fyyz
79 -0.203477 1 Zn fzzz 68 0.143987 1 Zn fyzz
89 0.110504 1 Zn fzzz 66 -0.048064 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704265D+00
MO Center= -7.7D-01, -1.3D-17, 2.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.452560 1 Zn fxyz 84 -1.880333 1 Zn fxyz
73 1.551709 1 Zn fxyy 75 -1.548433 1 Zn fxzz
83 -0.846379 1 Zn fxyy 85 0.842018 1 Zn fxzz
64 0.179247 1 Zn fxyz 63 0.080524 1 Zn fxyy
65 -0.080427 1 Zn fxzz 155 0.056320 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704299D+00
MO Center= -7.7D-01, -2.1D-16, 3.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.100146 1 Zn fxyz 73 -1.726316 1 Zn fxyy
75 1.726248 1 Zn fxzz 84 -1.688470 1 Zn fxyz
83 0.940249 1 Zn fxyy 85 -0.940160 1 Zn fxzz
64 0.160952 1 Zn fxyz 63 -0.089625 1 Zn fxyy
65 0.089623 1 Zn fxzz 155 0.050782 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.767316D+00
MO Center= -7.5D-01, -3.8D-18, -2.9D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.709580 1 Zn fxxy 81 -1.549382 1 Zn fxxy
72 1.174624 1 Zn fxxz 76 -0.688728 1 Zn fyyy
78 -0.691568 1 Zn fyzz 82 -0.671662 1 Zn fxxz
86 0.442050 1 Zn fyyy 88 0.443584 1 Zn fyzz
79 -0.300824 1 Zn fzzz 77 -0.293034 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.767858D+00
MO Center= -7.5D-01, 6.5D-17, -3.0D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.709412 1 Zn fxxz 82 -1.548482 1 Zn fxxz
71 -1.174551 1 Zn fxxy 77 -0.687488 1 Zn fyyz
79 -0.690253 1 Zn fzzz 81 0.671286 1 Zn fxxy
87 0.441316 1 Zn fyyz 89 0.442811 1 Zn fzzz
78 0.304840 1 Zn fyzz 76 0.296961 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.973017D+00
MO Center= -6.9D-01, 8.2D-17, -3.4D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.735653 1 Zn fxyy 75 1.739110 1 Zn fxzz
83 -1.591951 1 Zn fxyy 85 -1.593919 1 Zn fxzz
70 -1.381265 1 Zn fxxx 48 1.291353 1 Zn dxx
125 -1.169924 2 S s 139 0.870177 2 S px
15 0.742295 1 Zn px 80 0.732629 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.009213D+00
MO Center= -7.7D-01, 1.4D-16, 1.1D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.571137 1 Zn dyz 40 -2.618974 1 Zn dyz
109 -2.309668 1 Zn gxxyz 116 -2.308933 1 Zn gyyyz
118 -2.309065 1 Zn gyzzz 33 -1.917707 1 Zn dyy
35 1.917859 1 Zn dzz 39 1.406379 1 Zn dyy
41 -1.406519 1 Zn dzz 108 1.240297 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.009242D+00
MO Center= -7.7D-01, 4.4D-17, 5.6D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.835487 1 Zn dyz 40 -2.812838 1 Zn dyz
109 -2.480696 1 Zn gxxyz 116 -2.480871 1 Zn gyyyz
118 -2.478969 1 Zn gyzzz 35 -1.798900 1 Zn dzz
33 1.772160 1 Zn dyy 41 1.325354 1 Zn dzz
39 -1.293560 1 Zn dyy 46 1.184395 1 Zn dyz
Vector 100 Occ=0.000000D+00 E= 6.039599D+00
MO Center= -7.8D-01, 6.7D-16, -4.1D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.919518 1 Zn dxy 37 -3.636861 1 Zn dxy
111 -3.160570 1 Zn gxyyy 113 -3.160383 1 Zn gxyzz
106 -3.130645 1 Zn gxxxy 32 2.131857 1 Zn dxz
38 -1.576022 1 Zn dxz 43 1.523785 1 Zn dxy
112 -1.369997 1 Zn gxyyz 114 -1.369471 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040860D+00
MO Center= -7.8D-01, 1.3D-16, -9.0D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.922136 1 Zn dxz 38 -3.640144 1 Zn dxz
112 -3.161473 1 Zn gxyyz 114 -3.161311 1 Zn gxzzz
107 -3.131662 1 Zn gxxxz 31 -2.132991 1 Zn dxy
37 1.577444 1 Zn dxy 44 1.525020 1 Zn dxz
111 1.370075 1 Zn gxyyy 113 1.369620 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.122624D+00
MO Center= -8.2D-01, -2.2D-16, 4.0D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.292938 1 Zn dxx 36 -2.498729 1 Zn dxx
105 -2.054718 1 Zn gxxxx 117 2.008126 1 Zn gyyzz
33 -1.677807 1 Zn dyy 35 -1.659777 1 Zn dzz
7 1.569889 1 Zn s 132 -1.489619 2 S s
39 1.259922 1 Zn dyy 41 1.246450 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.111574D+00
MO Center= -7.7D-01, 1.4D-17, -2.9D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.423045 1 Zn gxxyz 108 2.578307 1 Zn gxxyy
110 -2.442845 1 Zn gxxzz 116 -1.068017 1 Zn gyyyz
94 -0.857460 1 Zn gxxyz 118 -0.738949 1 Zn gyzzz
115 -0.431315 1 Zn gyyyy 93 -0.415949 1 Zn gxxyy
119 0.405218 1 Zn gzzzz 95 0.377967 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.111589D+00
MO Center= -7.7D-01, 2.9D-16, -4.7D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.022100 1 Zn gxxyz 108 -2.717777 1 Zn gxxyy
110 2.707517 1 Zn gxxzz 118 -0.848510 1 Zn gyzzz
116 -0.824852 1 Zn gyyyz 94 -0.794063 1 Zn gxxyz
115 0.491276 1 Zn gyyyy 95 -0.430949 1 Zn gxxzz
93 0.426863 1 Zn gxxyy 119 -0.412573 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.112475D+00
MO Center= -7.7D-01, -3.3D-16, 9.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.595935 1 Zn gxyyz 113 -2.111958 1 Zn gxyzz
114 -2.109308 1 Zn gxzzz 97 -1.042985 1 Zn gxyyz
111 0.904856 1 Zn gxyyy 98 0.333621 1 Zn gxyzz
99 0.333364 1 Zn gxzzz 106 -0.205012 1 Zn gxxxy
96 -0.143355 1 Zn gxyyy 107 -0.091176 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.112478D+00
MO Center= -7.7D-01, 2.9D-16, 1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.484745 1 Zn gxyzz 112 2.377067 1 Zn gxyyz
111 -2.228358 1 Zn gxyyy 98 -1.025188 1 Zn gxyzz
114 -0.642491 1 Zn gxzzz 97 -0.376028 1 Zn gxyyz
96 0.352406 1 Zn gxyyy 107 -0.152915 1 Zn gxxxz
99 0.101382 1 Zn gxzzz 106 0.068136 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.114131D+00
MO Center= -7.7D-01, -2.3D-16, 1.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.986115 1 Zn gyyzz 119 -0.787459 1 Zn gzzzz
115 -0.745086 1 Zn gyyyy 102 -0.730770 1 Zn gyyzz
4 -0.527018 1 Zn s 109 0.286928 1 Zn gxxyz
110 0.218802 1 Zn gxxzz 48 -0.200259 1 Zn dxx
51 -0.199032 1 Zn dyy 53 -0.199395 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.114166D+00
MO Center= -7.7D-01, -1.8D-16, 3.7D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.303113 1 Zn gyzzz 116 3.216075 1 Zn gyyyz
103 0.521760 1 Zn gyzzz 101 -0.508314 1 Zn gyyyz
109 0.256370 1 Zn gxxyz 108 0.139518 1 Zn gxxyy
110 -0.131620 1 Zn gxxzz 94 -0.040727 1 Zn gxxyz
115 -0.027685 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.115879D+00
MO Center= -7.7D-01, 1.8D-17, 7.9D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.221031 1 Zn gxxxy 113 -2.518407 1 Zn gxyzz
111 -2.321522 1 Zn gxyyy 107 1.396477 1 Zn gxxxz
114 -1.166487 1 Zn gxzzz 112 -0.611874 1 Zn gxyyz
91 -0.503500 1 Zn gxxxy 98 0.402829 1 Zn gxyzz
96 0.371669 1 Zn gxyyy 92 -0.218292 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117145D+00
MO Center= -7.7D-01, -1.1D-16, 3.0D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.223578 1 Zn gxxxz 114 -2.410467 1 Zn gxzzz
112 -2.261450 1 Zn gxyyz 106 -1.397639 1 Zn gxxxy
113 1.338808 1 Zn gxyzz 111 0.925662 1 Zn gxyyy
92 -0.504032 1 Zn gxxxz 99 0.385605 1 Zn gxzzz
97 0.362014 1 Zn gxyyz 91 0.218532 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.139741D+00
MO Center= -7.7D-01, -3.8D-17, 1.7D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.304225 1 Zn gxxzz 108 3.174103 1 Zn gxxyy
105 -1.195665 1 Zn gxxxx 117 -0.779418 1 Zn gyyzz
95 -0.525079 1 Zn gxxzz 93 -0.504307 1 Zn gxxyy
119 -0.403341 1 Zn gzzzz 48 -0.388444 1 Zn dxx
115 -0.380789 1 Zn gyyyy 3 0.282667 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.860776D+00
MO Center= -8.1D-01, -7.0D-14, 7.5D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.807550 1 Zn s 3 26.623302 1 Zn s
6 -24.067271 1 Zn s 48 19.595229 1 Zn dxx
51 19.463735 1 Zn dyy 53 19.467367 1 Zn dzz
108 -17.289314 1 Zn gxxyy 110 -17.281629 1 Zn gxxzz
117 -17.291289 1 Zn gyyzz 39 -11.743111 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.209741D+01
MO Center= 1.5D+00, -6.3D-18, 5.1D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.041059 2 S s 125 3.313239 2 S s
122 -3.192458 2 S s 145 -2.351980 2 S dxx
148 -2.351184 2 S dyy 150 -2.345670 2 S dzz
123 1.841055 2 S s 154 -1.659749 2 S dyy
156 -1.662253 2 S dzz 151 -1.634307 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553583D+01
MO Center= -8.1D-01, 1.1D-14, 1.1D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.288025 1 Zn pz 23 11.296308 1 Zn pz
72 -9.189274 1 Zn fxxz 77 -9.168291 1 Zn fyyz
79 -9.168429 1 Zn fzzz 17 6.856247 1 Zn pz
82 -6.007740 1 Zn fxxz 87 -6.015270 1 Zn fyyz
89 -6.015222 1 Zn fzzz 13 -5.618458 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553599D+01
MO Center= -8.1D-01, -3.7D-14, -1.1D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.280433 1 Zn py 22 11.290016 1 Zn py
71 -9.183271 1 Zn fxxy 76 -9.163465 1 Zn fyyy
78 -9.163581 1 Zn fyzz 16 6.852255 1 Zn py
81 -6.004524 1 Zn fxxy 86 -6.011688 1 Zn fyyy
88 -6.011645 1 Zn fyzz 14 5.615103 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558847D+01
MO Center= -7.7D-01, -1.1D-14, -1.0D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.962375 1 Zn gxxyz 116 1.961900 1 Zn gyyyz
118 1.961928 1 Zn gyzzz 40 1.818920 1 Zn dyz
94 -1.304775 1 Zn gxxyz 101 -1.303081 1 Zn gyyyz
103 -1.303126 1 Zn gyzzz 108 -1.064252 1 Zn gxxyy
110 1.064543 1 Zn gxxzz 115 -1.064129 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.558847D+01
MO Center= -7.7D-01, 1.0D-14, 7.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.128696 1 Zn gxxyz 116 2.128384 1 Zn gyyyz
118 2.128001 1 Zn gyzzz 40 1.973077 1 Zn dyz
94 -1.415362 1 Zn gxxyz 101 -1.413851 1 Zn gyyyz
103 -1.413237 1 Zn gyzzz 110 -0.999361 1 Zn gxxzz
34 -0.994264 1 Zn dyz 119 -0.989462 1 Zn gzzzz
Vector 118 Occ=0.000000D+00 E= 1.560145D+01
MO Center= -7.4D-01, 1.2D-14, -1.0D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.372082 1 Zn px 21 12.267706 1 Zn px
73 -10.052949 1 Zn fxyy 75 -10.054071 1 Zn fxzz
70 -9.895516 1 Zn fxxx 15 7.387779 1 Zn px
80 -6.463961 1 Zn fxxx 83 -6.435644 1 Zn fxyy
85 -6.435239 1 Zn fxzz 18 5.059494 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560794D+01
MO Center= -7.3D-01, 2.7D-14, 1.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.641626 1 Zn gxxxy 111 2.640512 1 Zn gxyyy
113 2.640396 1 Zn gxyzz 37 2.485143 1 Zn dxy
91 -1.738525 1 Zn gxxxy 96 -1.742701 1 Zn gxyyy
98 -1.742538 1 Zn gxyzz 13 -1.350370 1 Zn py
31 -1.278877 1 Zn dxy 107 1.200005 1 Zn gxxxz
Vector 120 Occ=0.000000D+00 E= 1.560794D+01
MO Center= -7.3D-01, -4.1D-14, 8.9D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.643871 1 Zn gxxxz 112 2.642602 1 Zn gxyyz
114 2.642485 1 Zn gxzzz 38 2.486850 1 Zn dxz
92 -1.739369 1 Zn gxxxz 97 -1.743541 1 Zn gxyyz
99 -1.743378 1 Zn gxzzz 14 -1.275268 1 Zn pz
32 -1.280503 1 Zn dxz 106 -1.200929 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565742D+01
MO Center= -7.4D-01, 1.8D-15, -2.3D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.758755 1 Zn gxxxx 36 1.649748 1 Zn dxx
117 -1.560605 1 Zn gyyzz 102 1.108778 1 Zn gyyzz
90 -1.089946 1 Zn gxxxx 108 0.978001 1 Zn gxxyy
110 0.977590 1 Zn gxxzz 30 -0.953525 1 Zn dxx
39 -0.821124 1 Zn dyy 41 -0.821133 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573643D+01
MO Center= -7.7D-01, 3.3D-16, 5.1D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.497247 1 Zn fyyz 77 -1.427362 1 Zn fyyz
69 -0.829577 1 Zn fzzz 68 -0.755162 1 Zn fyzz
87 0.577163 1 Zn fyyz 79 0.472113 1 Zn fzzz
78 0.428365 1 Zn fyzz 66 0.257485 1 Zn fyyy
89 -0.194232 1 Zn fzzz 88 -0.176415 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573643D+01
MO Center= -7.7D-01, 6.6D-16, 9.1D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.493024 1 Zn fyzz 78 -1.422149 1 Zn fyzz
66 -0.833802 1 Zn fyyy 67 0.763757 1 Zn fyyz
88 0.577799 1 Zn fyzz 76 0.477326 1 Zn fyyy
77 -0.438993 1 Zn fyyz 69 -0.248892 1 Zn fzzz
86 -0.193596 1 Zn fyyy 87 0.175107 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.574038D+01
MO Center= -7.7D-01, 2.9D-16, 1.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.283938 1 Zn fxyz 74 -1.876656 1 Zn fxyz
63 1.358854 1 Zn fxyy 65 -1.352955 1 Zn fxzz
73 -0.777450 1 Zn fxyy 75 0.772254 1 Zn fxzz
84 0.764849 1 Zn fxyz 83 0.316587 1 Zn fxyy
85 -0.315010 1 Zn fxzz 108 -0.073809 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.574039D+01
MO Center= -7.7D-01, 5.7D-17, 2.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.711940 1 Zn fxyz 63 -1.642212 1 Zn fxyy
65 1.641848 1 Zn fxzz 74 -1.549783 1 Zn fxyz
73 0.938504 1 Zn fxyy 75 -0.938226 1 Zn fxzz
84 0.631634 1 Zn fxyz 83 -0.382505 1 Zn fxyy
85 0.382380 1 Zn fxzz 116 -0.026780 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575993D+01
MO Center= -7.9D-01, 2.6D-14, -3.6D-16, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.615495 1 Zn gyyzz 108 7.528238 1 Zn gxxyy
110 7.523957 1 Zn gxxzz 6 7.053459 1 Zn s
4 -4.410000 1 Zn s 33 -4.014394 1 Zn dyy
35 -4.012083 1 Zn dzz 30 -3.964761 1 Zn dxx
115 3.810141 1 Zn gyyyy 119 3.805992 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577265D+01
MO Center= -7.8D-01, 5.7D-16, 2.3D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.475470 1 Zn fxxy 71 -1.259117 1 Zn fxxy
62 1.073738 1 Zn fxxz 81 0.721111 1 Zn fxxy
68 -0.613990 1 Zn fyzz 66 -0.605427 1 Zn fyyy
72 -0.546151 1 Zn fxxz 78 0.536251 1 Zn fyzz
76 0.531366 1 Zn fyyy 82 0.312770 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577316D+01
MO Center= -7.8D-01, -3.7D-16, 9.5D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.475762 1 Zn fxxz 72 -1.257248 1 Zn fxxz
61 -1.073864 1 Zn fxxy 82 0.722274 1 Zn fxxz
69 -0.609543 1 Zn fzzz 67 -0.601170 1 Zn fyyz
71 0.545325 1 Zn fxxy 79 0.535744 1 Zn fzzz
77 0.530968 1 Zn fyyz 81 -0.313300 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.589415D+01
MO Center= -8.2D-01, 7.0D-17, -1.4D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.880164 1 Zn fxxx 12 1.840508 1 Zn px
63 -1.669743 1 Zn fxyy 65 -1.676448 1 Zn fxzz
21 1.431708 1 Zn px 83 -1.411272 1 Zn fxyy
85 -1.412834 1 Zn fxzz 15 1.172955 1 Zn px
60 1.013500 1 Zn fxxx 18 0.789876 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726582D+01
MO Center= 1.5D+00, 9.5D-17, -9.6D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261984 2 S pz 128 -1.111754 2 S pz
138 -0.867511 2 S pz 130 -0.547393 2 S py
141 0.537226 2 S pz 127 0.482230 2 S py
137 0.376288 2 S py 144 -0.365517 2 S pz
140 -0.233025 2 S py 135 0.214320 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728767D+01
MO Center= 1.5D+00, -4.8D-17, -1.2D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261470 2 S py 127 -1.112060 2 S py
137 -0.868144 2 S py 131 0.547170 2 S pz
140 0.537803 2 S py 128 -0.482363 2 S pz
138 -0.376563 2 S pz 143 -0.365949 2 S py
141 0.233276 2 S pz 134 0.214775 2 S py
Vector 132 Occ=0.000000D+00 E= 1.746820D+01
MO Center= 1.4D+00, -1.3D-17, 9.8D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.397550 2 S px 126 -1.213006 2 S px
136 -1.067706 2 S px 139 0.897717 2 S px
12 0.748332 1 Zn px 4 -0.576019 1 Zn s
15 0.562361 1 Zn px 70 -0.526639 1 Zn fxxx
21 0.519430 1 Zn px 7 0.492912 1 Zn s
Vector 133 Occ=0.000000D+00 E= 1.943933D+01
MO Center= -7.7D-01, 1.2D-15, -2.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.790569 1 Zn gyyyz 94 3.456188 1 Zn gxxyz
103 2.638724 1 Zn gyzzz 116 2.051753 1 Zn gyyyz
109 -1.870109 1 Zn gxxyz 93 1.655591 1 Zn gxxyy
95 -1.529779 1 Zn gxxzz 118 -1.427977 1 Zn gyzzz
108 -0.897173 1 Zn gxxyy 110 0.826400 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943934D+01
MO Center= -7.7D-01, 2.3D-15, -4.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.873279 1 Zn gyyzz 94 -3.107782 1 Zn gxxyz
117 -2.625049 1 Zn gyyzz 93 1.686458 1 Zn gxxyy
95 -1.682787 1 Zn gxxzz 109 1.681596 1 Zn gxxyz
100 -1.091655 1 Zn gyyyy 110 0.923060 1 Zn gxxzz
108 -0.900012 1 Zn gxxyy 103 0.757719 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943946D+01
MO Center= -7.7D-01, -2.3D-15, 4.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.692847 1 Zn gxyyz 112 -4.162910 1 Zn gxyyz
98 -2.585006 1 Zn gxyzz 99 -2.427981 1 Zn gxzzz
113 1.399208 1 Zn gxyzz 114 1.314052 1 Zn gxzzz
96 1.185331 1 Zn gxyyy 111 -0.641138 1 Zn gxyyy
91 -0.324464 1 Zn gxxxy 106 0.176179 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943946D+01
MO Center= -7.7D-01, -8.7D-16, 3.1D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.520927 1 Zn gxyzz 113 -4.070104 1 Zn gxyzz
97 3.024718 1 Zn gxyyz 96 -2.613850 1 Zn gxyyy
112 -1.636607 1 Zn gxyyz 111 1.414405 1 Zn gxyyy
99 -0.750436 1 Zn gxzzz 114 0.406345 1 Zn gxzzz
92 -0.258480 1 Zn gxxxz 107 0.140351 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943975D+01
MO Center= -7.7D-01, 2.0D-16, 1.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.390145 1 Zn gxxyz 103 -2.965591 1 Zn gyzzz
109 -2.916224 1 Zn gxxyz 93 2.565838 1 Zn gxxyy
95 -2.366729 1 Zn gxxzz 118 1.605616 1 Zn gyzzz
108 -1.388224 1 Zn gxxyy 110 1.280438 1 Zn gxxzz
101 1.168951 1 Zn gyyyz 116 -0.632092 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943976D+01
MO Center= -7.7D-01, -7.6D-16, -2.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.985088 1 Zn gxxyz 102 3.024244 1 Zn gyyzz
93 -2.724397 1 Zn gxxyy 95 2.723937 1 Zn gxxzz
109 -2.697080 1 Zn gxxyz 117 -1.629007 1 Zn gyyzz
108 1.481757 1 Zn gxxyy 110 -1.465954 1 Zn gxxzz
101 -0.986936 1 Zn gyyyz 104 -0.957029 1 Zn gzzzz
Vector 139 Occ=0.000000D+00 E= 1.944250D+01
MO Center= -7.7D-01, -5.5D-17, 6.3D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.749259 1 Zn gxxxy 98 -3.040850 1 Zn gxyzz
96 -2.727239 1 Zn gxyyy 106 -2.034587 1 Zn gxxxy
113 1.642578 1 Zn gxyzz 92 1.625435 1 Zn gxxxz
111 1.472892 1 Zn gxyyy 99 -1.435330 1 Zn gxzzz
107 -0.882065 1 Zn gxxxz 114 0.775428 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944332D+01
MO Center= -7.7D-01, -4.1D-17, 7.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.754472 1 Zn gxxxz 99 -2.871633 1 Zn gxzzz
97 -2.622714 1 Zn gxyyz 107 -2.037276 1 Zn gxxxz
98 1.740108 1 Zn gxyzz 91 -1.627684 1 Zn gxxxy
114 1.551164 1 Zn gxzzz 112 1.416486 1 Zn gxyyz
96 1.043919 1 Zn gxyyy 113 -0.940388 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945706D+01
MO Center= -7.7D-01, -3.1D-17, 6.5D-18, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.967978 1 Zn gxxzz 93 3.787452 1 Zn gxxyy
110 -2.147901 1 Zn gxxzz 108 -2.050330 1 Zn gxxyy
90 -1.304052 1 Zn gxxxx 102 -0.972991 1 Zn gyyzz
105 0.724949 1 Zn gxxxx 117 0.514004 1 Zn gyyzz
104 -0.502080 1 Zn gzzzz 100 -0.471942 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491766D+01
MO Center= -7.7D-01, -4.2D-16, -6.4D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.175099 1 Zn py 14 3.962827 1 Zn pz
71 -3.693882 1 Zn fxxy 76 -3.696612 1 Zn fyyy
78 -3.696602 1 Zn fyzz 61 -3.434533 1 Zn fxxy
66 -3.433361 1 Zn fyyy 68 -3.433379 1 Zn fyzz
22 2.642347 1 Zn py 10 1.612478 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491769D+01
MO Center= -7.7D-01, 3.8D-16, -4.5D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.174799 1 Zn pz 13 -3.962697 1 Zn py
72 -3.693677 1 Zn fxxz 77 -3.696411 1 Zn fyyz
79 -3.696362 1 Zn fzzz 62 -3.434487 1 Zn fxxz
67 -3.433336 1 Zn fyyz 69 -3.433367 1 Zn fzzz
23 2.642106 1 Zn pz 11 1.612458 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500262D+01
MO Center= -7.7D-01, -3.1D-16, -6.0D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.107192 1 Zn px 70 -4.121514 1 Zn fxxx
73 -4.090315 1 Zn fxyy 75 -4.090244 1 Zn fxzz
60 -3.745827 1 Zn fxxx 63 -3.755920 1 Zn fxyy
65 -3.755968 1 Zn fxzz 21 2.965820 1 Zn px
15 1.779377 1 Zn px 9 1.765387 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150481D+01
MO Center= -7.7D-01, 1.7D-16, 1.3D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.288700 1 Zn dyz 34 -16.198978 1 Zn dyz
94 13.742593 1 Zn gxxyz 101 13.742926 1 Zn gyyyz
103 13.742943 1 Zn gyzzz 109 10.188927 1 Zn gxxyz
116 10.188837 1 Zn gyyyz 118 10.188812 1 Zn gyzzz
40 -8.994032 1 Zn dyz 47 3.791730 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150482D+01
MO Center= -7.7D-01, 5.1D-17, -4.1D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.662782 1 Zn dyy 47 -10.625885 1 Zn dzz
33 -8.112423 1 Zn dyy 35 8.086530 1 Zn dzz
46 7.564272 1 Zn dyz 93 6.857392 1 Zn gxxyy
95 -6.885180 1 Zn gxxzz 100 6.882950 1 Zn gyyyy
104 -6.859963 1 Zn gzzzz 34 -5.755798 1 Zn dyz
Vector 147 Occ=0.000000D+00 E= 4.151404D+01
MO Center= -7.7D-01, 2.3D-15, 1.2D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.731089 1 Zn dxy 31 -15.803344 1 Zn dxy
91 13.385114 1 Zn gxxxy 96 13.387122 1 Zn gxyyy
98 13.387138 1 Zn gxyzz 106 9.938496 1 Zn gxxxy
111 9.936145 1 Zn gxyyy 113 9.936128 1 Zn gxyzz
44 8.969119 1 Zn dxz 37 -8.738251 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151453D+01
MO Center= -7.7D-01, -4.6D-16, 1.3D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.731047 1 Zn dxz 32 -15.803447 1 Zn dxz
92 13.385127 1 Zn gxxxz 97 13.387185 1 Zn gxyyz
99 13.387200 1 Zn gxzzz 107 9.938537 1 Zn gxxxz
112 9.936114 1 Zn gxyyz 114 9.936099 1 Zn gxzzz
43 -8.969100 1 Zn dxy 38 -8.738209 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153727D+01
MO Center= -7.7D-01, -5.5D-16, -6.1D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.044015 1 Zn dxx 30 -9.977961 1 Zn dxx
90 8.418628 1 Zn gxxxx 102 -8.427068 1 Zn gyyzz
47 -6.531402 1 Zn dzz 45 -6.480664 1 Zn dyy
105 6.270328 1 Zn gxxxx 117 -6.280245 1 Zn gyyzz
36 -5.475290 1 Zn dxx 35 5.018845 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650737D+01
MO Center= -7.7D-01, 3.7D-15, -1.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.119311 1 Zn gxxyy 110 28.118514 1 Zn gxxzz
117 28.125577 1 Zn gyyzz 30 -21.380455 1 Zn dxx
33 -21.393006 1 Zn dyy 35 -21.391838 1 Zn dzz
93 20.719292 1 Zn gxxyy 95 20.718672 1 Zn gxxzz
102 20.722487 1 Zn gyyzz 6 17.297776 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.456823D+01
MO Center= -7.7D-01, 5.4D-15, -2.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.875872 1 Zn s 30 -26.246577 1 Zn dxx
33 -26.227263 1 Zn dyy 35 -26.226978 1 Zn dzz
108 25.419977 1 Zn gxxyy 110 25.419777 1 Zn gxxzz
117 25.412542 1 Zn gyyzz 3 20.814121 1 Zn s
6 20.061672 1 Zn s 5 -15.676266 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945638D+02
MO Center= 1.5D+00, 2.9D-19, 5.5D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948897 2 S s 122 -1.733741 2 S s
120 -1.553642 2 S s 124 1.171678 2 S s
123 0.862968 2 S s 125 0.792059 2 S s
145 -0.577341 2 S dxx 148 -0.576396 2 S dyy
150 -0.576326 2 S dzz 154 -0.390159 2 S dyy
Line search:
step= 1.00 grad=-3.2D-04 hess= 4.0D-05 energy= -2177.260508 mode=restrict
new step= 4.00 predicted energy= -2177.260870
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 Zn 30.0000 -0.75037785 0.00000000 0.00000000
2 S 16.0000 1.43331002 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 116.3193160755
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7967555545 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2606459060 2.94D-02 6.26D-03 749.4
2 -2177.2608246636 3.08D-03 7.50D-04 800.9
3 -2177.2608275789 1.14D-03 2.96D-04 869.1
4 -2177.2608278108 1.94D-04 8.01D-05 903.0
Total DFT energy = -2177.260827810805
One electron energy = -3252.686242200049
Coulomb energy = 1055.693663297338
Exchange-Corr. energy = -96.587564983606
Nuclear repulsion energy = 116.319316075512
Numeric. integr. density = 44.999999972896
Total iterative time = 162.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496838D+02
MO Center= -7.5D-01, 2.6D-19, 1.1D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002360 1 Zn s 2 0.028614 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015389D+01
MO Center= 1.4D+00, -4.5D-18, 3.7D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410783 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318020D+01
MO Center= -7.5D-01, 3.6D-16, 1.5D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980255 1 Zn s 3 -0.049770 1 Zn s
108 0.029618 1 Zn gxxyy 110 0.029597 1 Zn gxxzz
117 0.029601 1 Zn gyyzz 4 0.025765 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816282D+01
MO Center= -7.5D-01, -5.9D-16, -2.2D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915949 1 Zn py 11 0.397362 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816214D+01
MO Center= -7.5D-01, 2.4D-16, -4.2D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915947 1 Zn pz 10 -0.397362 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816174D+01
MO Center= -7.5D-01, -2.6D-16, 2.8D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998427 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.511865D+00
MO Center= 1.4D+00, -1.5D-16, 3.9D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594477 2 S s 122 0.519590 2 S s
121 -0.320897 2 S s 120 -0.119791 2 S s
124 0.028139 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442736D+00
MO Center= 1.4D+00, 1.7D-16, 7.0D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650117 2 S py 127 0.348702 2 S py
131 0.282039 2 S pz 128 0.151277 2 S pz
137 0.049199 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432396D+00
MO Center= 1.4D+00, -6.3D-17, -9.2D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708521 2 S px 126 0.379482 2 S px
136 0.055583 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425121D+00
MO Center= 1.4D+00, 1.3D-16, -2.9D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650436 2 S pz 128 0.348915 2 S pz
130 -0.282178 2 S py 127 -0.151369 2 S py
138 0.047947 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.382180D+00
MO Center= -7.5D-01, 2.1D-16, -2.9D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640116 1 Zn s 4 0.365899 1 Zn s
30 0.169507 1 Zn dxx 33 0.169595 1 Zn dyy
35 0.169260 1 Zn dzz 5 -0.115595 1 Zn s
48 0.097777 1 Zn dxx 51 0.097610 1 Zn dyy
53 0.097608 1 Zn dzz 2 -0.076087 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.762015D+00
MO Center= -7.5D-01, 9.6D-16, 1.8D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892312 1 Zn py 14 0.387111 1 Zn pz
22 -0.035357 1 Zn py 19 -0.029041 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.761659D+00
MO Center= -7.5D-01, 1.5D-16, -2.0D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975037 1 Zn px 21 -0.036394 1 Zn px
18 -0.032376 1 Zn px 73 0.025058 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760430D+00
MO Center= -7.5D-01, -4.9D-16, 1.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892474 1 Zn pz 13 -0.387181 1 Zn py
23 -0.035325 1 Zn pz 20 -0.029064 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.023203D+00
MO Center= 9.2D-01, -7.0D-17, 2.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.589998 2 S s 30 0.387477 1 Zn dxx
123 -0.327286 2 S s 125 0.249707 2 S s
33 -0.188942 1 Zn dyy 35 -0.189074 1 Zn dzz
122 -0.184349 2 S s 121 0.089803 2 S s
151 0.071726 2 S dxx 4 -0.059880 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.542703D-01
MO Center= -7.5D-01, 2.0D-16, 7.6D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532825 1 Zn dxy 32 0.664984 1 Zn dxz
49 0.181644 1 Zn dxy 50 0.078802 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.525397D-01
MO Center= -7.5D-01, -1.7D-15, 4.3D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533259 1 Zn dxz 31 -0.665173 1 Zn dxy
50 0.180773 1 Zn dxz 49 -0.078425 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.517910D-01
MO Center= -7.5D-01, 8.4D-16, -1.4D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222398 1 Zn dyz 33 0.596317 1 Zn dyy
35 -0.546879 1 Zn dzz 52 0.141798 1 Zn dyz
51 0.070141 1 Zn dyy 53 -0.062468 1 Zn dzz
30 -0.047678 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.517511D-01
MO Center= -7.5D-01, 1.5D-16, 5.8D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144968 1 Zn dyz 33 -0.612162 1 Zn dyy
35 0.612129 1 Zn dzz 52 0.132717 1 Zn dyz
51 -0.070965 1 Zn dyy 53 0.070946 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.392954D-01
MO Center= -3.6D-01, -2.2D-15, 3.6D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873671 1 Zn dxx 35 -0.475634 1 Zn dzz
33 -0.412509 1 Zn dyy 124 -0.285344 2 S s
123 0.155100 2 S s 125 -0.122619 2 S s
48 0.100193 1 Zn dxx 122 0.088379 2 S s
34 0.067469 1 Zn dyz 53 -0.062991 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.149765D-01
MO Center= 8.4D-01, -3.6D-16, 4.9D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453863 2 S px 4 0.323289 1 Zn s
136 0.224917 2 S px 125 0.178438 2 S s
124 0.163623 2 S s 3 0.162040 1 Zn s
129 -0.157405 2 S px 142 0.121475 2 S px
35 -0.090930 1 Zn dzz 123 -0.087391 2 S s
Vector 22 Occ=1.000000D+00 E=-5.850375D-01
MO Center= 1.3D+00, 2.1D-15, 1.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564399 2 S py 137 0.273969 2 S py
141 0.244854 2 S pz 143 0.241225 2 S py
130 -0.185456 2 S py 31 -0.146784 1 Zn dxy
138 0.118856 2 S pz 144 0.104651 2 S pz
127 -0.095130 2 S py 131 -0.080456 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.451975D-01
MO Center= 1.3D+00, 2.1D-15, -6.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548542 2 S pz 138 0.265330 2 S pz
144 0.256070 2 S pz 140 -0.237974 2 S py
131 -0.180324 2 S pz 32 -0.141812 1 Zn dxz
137 -0.115109 2 S py 143 -0.111091 2 S py
128 -0.093132 2 S pz 130 0.078230 2 S py
Vector 24 Occ=0.000000D+00 E=-3.575003D-01
MO Center= -8.7D-01, 1.3D-14, -3.1D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.407784 1 Zn s 139 -0.313381 2 S px
15 0.189765 1 Zn px 142 -0.182991 2 S px
18 0.162897 1 Zn px 30 -0.156332 1 Zn dxx
136 -0.153568 2 S px 3 0.149190 1 Zn s
129 0.102960 2 S px 51 -0.091276 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.189950D-01
MO Center= -8.1D-01, 1.3D-14, -3.7D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.471046 1 Zn py 16 0.361588 1 Zn py
19 0.301651 1 Zn py 26 0.204363 1 Zn pz
140 -0.159550 2 S py 17 0.156763 1 Zn pz
143 -0.145300 2 S py 20 0.130991 1 Zn pz
152 -0.102035 2 S dxy 137 -0.079291 2 S py
Vector 26 Occ=0.000000D+00 E=-2.135110D-01
MO Center= -8.3D-01, 4.6D-14, -9.8D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.495560 1 Zn pz 17 0.347647 1 Zn pz
20 0.290255 1 Zn pz 25 -0.214992 1 Zn py
141 -0.169148 2 S pz 144 -0.157576 2 S pz
16 -0.150930 1 Zn py 19 -0.125808 1 Zn py
56 -0.088954 1 Zn dxz 153 -0.089012 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.353226D-01
MO Center= -7.4D-01, 1.3D-15, 1.8D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.152522 2 S s 24 1.117758 1 Zn px
7 1.102824 1 Zn s 27 0.441078 1 Zn px
125 -0.384327 2 S s 133 0.334435 2 S px
142 0.257292 2 S px 124 -0.234051 2 S s
8 0.232321 1 Zn s 54 -0.201651 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200019D-01
MO Center= -1.3D+00, 1.0D-12, -1.8D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.165967 1 Zn s 4 0.454390 1 Zn s
132 0.217298 2 S s 24 -0.212006 1 Zn px
133 -0.144951 2 S px 5 0.140023 1 Zn s
142 -0.138542 2 S px 48 -0.111861 1 Zn dxx
30 -0.108364 1 Zn dxx 51 -0.107585 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.832361D-02
MO Center= -2.5D-01, -2.8D-13, -1.3D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.914497 1 Zn py 29 0.396516 1 Zn pz
134 0.295232 2 S py 25 -0.248603 1 Zn py
16 -0.216643 1 Zn py 19 -0.177052 1 Zn py
55 -0.160145 1 Zn dxy 135 0.128047 2 S pz
26 -0.107786 1 Zn pz 152 0.106604 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.447843D-02
MO Center= -2.7D-01, -5.7D-13, 1.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923201 1 Zn pz 28 -0.400331 1 Zn py
135 0.273253 2 S pz 26 -0.249050 1 Zn pz
17 -0.222068 1 Zn pz 20 -0.181636 1 Zn pz
56 -0.135242 1 Zn dxz 134 -0.118450 2 S py
25 0.108001 1 Zn py 16 0.096332 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.726077D-02
MO Center= 1.6D+00, 5.7D-13, -1.2D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.551398 1 Zn s 132 -2.093015 2 S s
24 1.646076 1 Zn px 142 0.843491 2 S px
27 -0.709409 1 Zn px 8 -0.354490 1 Zn s
133 -0.318190 2 S px 54 -0.265636 1 Zn dxx
57 -0.149120 1 Zn dyy 15 0.145820 1 Zn px
Vector 32 Occ=0.000000D+00 E=-5.247430D-02
MO Center= -4.2D-01, 1.9D-12, -2.9D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.154202 2 S px 27 -1.155327 1 Zn px
132 -1.119683 2 S s 24 1.006879 1 Zn px
59 0.610470 1 Zn dzz 57 0.599636 1 Zn dyy
54 0.411506 1 Zn dxx 8 0.347937 1 Zn s
142 -0.331091 2 S px 51 0.215297 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.862405D-02
MO Center= 4.9D-01, -5.3D-13, -2.3D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.013096 2 S py 143 -1.035621 2 S py
135 0.873557 2 S pz 28 -0.639106 1 Zn py
25 -0.491569 1 Zn py 55 0.483342 1 Zn dxy
144 -0.449393 2 S pz 29 -0.277349 1 Zn pz
26 -0.213304 1 Zn pz 56 0.209735 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.464608D-02
MO Center= 5.0D-01, -1.5D-12, 3.4D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.012432 2 S pz 144 -1.035587 2 S pz
134 -0.873272 2 S py 29 -0.664907 1 Zn pz
56 0.478708 1 Zn dxz 143 0.449383 2 S py
26 -0.441240 1 Zn pz 28 0.288514 1 Zn py
55 -0.207735 1 Zn dxy 17 0.192604 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.376088D-02
MO Center= -6.3D-01, 2.4D-14, -5.7D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.196826 1 Zn dyz 57 -0.641294 1 Zn dyy
59 0.641091 1 Zn dzz 155 0.153908 2 S dyz
52 -0.104226 1 Zn dyz 40 -0.098653 1 Zn dyz
154 -0.082472 2 S dyy 156 0.082448 2 S dzz
34 -0.078692 1 Zn dyz 51 0.055779 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.345608D-02
MO Center= -6.3D-01, 1.6D-14, -4.7D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.276804 1 Zn dyz 7 -0.766560 1 Zn s
57 0.652103 1 Zn dyy 59 -0.539487 1 Zn dzz
132 0.438066 2 S s 133 -0.184919 2 S px
155 0.167754 2 S dyz 8 0.150552 1 Zn s
24 -0.129070 1 Zn px 52 -0.110092 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.286741D-02
MO Center= -1.0D-03, 1.1D-13, -2.3D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.825413 1 Zn s 8 -3.539167 1 Zn s
132 1.603262 2 S s 54 -1.477537 1 Zn dxx
59 -1.299116 1 Zn dzz 57 -1.273635 1 Zn dyy
133 0.865655 2 S px 142 -0.819201 2 S px
27 -0.544913 1 Zn px 48 -0.527213 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.165660D-02
MO Center= -5.5D-02, 3.7D-13, -7.2D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.331949 1 Zn s 132 -9.407110 2 S s
133 3.666182 2 S px 24 3.041350 1 Zn px
125 1.592212 2 S s 8 -0.921334 1 Zn s
27 0.880887 1 Zn px 59 -0.649760 1 Zn dzz
57 -0.561050 1 Zn dyy 54 -0.453344 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.891670D-03
MO Center= -5.7D-01, -6.1D-14, -2.8D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661090 1 Zn dxy 28 0.739835 1 Zn py
56 0.720553 1 Zn dxz 134 -0.552570 2 S py
25 -0.425106 1 Zn py 29 0.320922 1 Zn pz
152 -0.314321 2 S dxy 16 0.301679 1 Zn py
143 -0.280769 2 S py 19 0.239591 1 Zn py
Vector 40 Occ=0.000000D+00 E= 1.015532D-02
MO Center= -5.9D-01, -6.0D-13, 1.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721190 1 Zn dxz 55 -0.746605 1 Zn dxy
29 0.711146 1 Zn pz 135 -0.509328 2 S pz
26 -0.411524 1 Zn pz 144 -0.341509 2 S pz
17 0.320852 1 Zn pz 28 -0.308484 1 Zn py
153 -0.276044 2 S dxz 20 0.255712 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.109921D-02
MO Center= -3.7D-01, -4.1D-13, 8.8D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.072484 1 Zn pz 56 1.024918 1 Zn dxz
25 -0.897805 1 Zn py 29 -0.827890 1 Zn pz
17 -0.804305 1 Zn pz 20 -0.648328 1 Zn pz
144 -0.491444 2 S pz 55 -0.444023 1 Zn dxy
28 0.358623 1 Zn py 16 0.348468 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.150977D-02
MO Center= -4.0D-01, -9.5D-14, 5.8D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.060516 1 Zn py 55 0.999874 1 Zn dxy
26 0.892617 1 Zn pz 28 -0.836427 1 Zn py
16 -0.803656 1 Zn py 19 -0.647856 1 Zn py
143 -0.517027 2 S py 56 0.433116 1 Zn dxz
29 -0.362363 1 Zn pz 17 -0.348104 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.590776D-02
MO Center= -5.0D-02, 5.9D-14, -8.9D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.487865 2 S s 7 8.021078 1 Zn s
24 5.853855 1 Zn px 133 4.420090 2 S px
54 1.311254 1 Zn dxx 4 1.052650 1 Zn s
15 -0.997670 1 Zn px 18 -0.895952 1 Zn px
27 -0.817955 1 Zn px 5 0.710351 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152639D-01
MO Center= 8.5D-01, -2.8D-15, -2.8D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.561098 1 Zn s 132 -6.444665 2 S s
24 4.985371 1 Zn px 125 -4.025185 2 S s
142 3.168683 2 S px 59 -2.409547 1 Zn dzz
57 -2.381773 1 Zn dyy 5 -1.367191 1 Zn s
4 -1.358040 1 Zn s 8 -1.070146 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.703198D-01
MO Center= -1.1D+00, -1.1D-13, 1.9D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.404113 1 Zn s 54 -6.199017 1 Zn dxx
132 4.477696 2 S s 57 -3.925446 1 Zn dyy
59 -3.930395 1 Zn dzz 24 -2.738232 1 Zn px
8 -2.590649 1 Zn s 142 -2.226257 2 S px
5 -2.011637 1 Zn s 125 1.713589 2 S s
Vector 46 Occ=0.000000D+00 E= 2.041872D-01
MO Center= 1.4D+00, 1.8D-14, 1.4D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519056 2 S py 134 -2.025464 2 S py
144 1.092806 2 S pz 135 -0.878680 2 S pz
140 -0.820076 2 S py 152 0.464583 2 S dxy
28 0.417887 1 Zn py 141 -0.355763 2 S pz
55 0.223522 1 Zn dxy 153 0.201549 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.131061D-01
MO Center= 1.5D+00, 2.4D-14, -4.1D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.615724 2 S pz 135 -2.069417 2 S pz
143 -1.134755 2 S py 134 0.897753 2 S py
141 -0.869429 2 S pz 29 0.430013 1 Zn pz
153 0.398378 2 S dxz 140 0.377175 2 S py
28 -0.186549 1 Zn py 50 -0.173506 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.177617D-01
MO Center= 5.2D-01, 4.7D-15, -2.2D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.099324 1 Zn s 132 -8.156271 2 S s
133 4.226830 2 S px 24 3.768999 1 Zn px
57 -2.593206 1 Zn dyy 59 -2.547377 1 Zn dzz
142 -1.858512 2 S px 125 1.612371 2 S s
8 -1.178262 1 Zn s 139 0.883497 2 S px
Vector 49 Occ=0.000000D+00 E= 2.406741D-01
MO Center= 1.3D+00, -1.3D-14, 3.9D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122316 2 S dyz 156 -0.574314 2 S dzz
7 -0.506811 1 Zn s 133 -0.469795 2 S px
154 0.470242 2 S dyy 142 0.462284 2 S px
58 -0.386492 1 Zn dyz 125 0.388064 2 S s
24 -0.326347 1 Zn px 4 -0.235816 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417234D-01
MO Center= 1.3D+00, -4.4D-15, -7.1D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057766 2 S dyz 154 -0.568037 2 S dyy
156 0.568318 2 S dzz 58 -0.362237 1 Zn dyz
149 0.222189 2 S dyz 57 0.194698 1 Zn dyy
59 -0.194464 1 Zn dzz 148 -0.119321 2 S dyy
150 0.119375 2 S dzz 84 0.095720 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.003454D-01
MO Center= 1.2D+00, 3.6D-14, -4.4D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.968963 2 S s 132 -2.359503 2 S s
124 -2.084100 2 S s 54 -1.827971 1 Zn dxx
7 1.811270 1 Zn s 151 -1.818522 2 S dxx
154 -1.290521 2 S dyy 156 -1.170872 2 S dzz
24 -1.132950 1 Zn px 59 -0.799336 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.048695D-01
MO Center= 8.2D-01, -1.7D-14, -7.1D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.678893 1 Zn dxy 143 -1.532656 2 S py
152 1.241164 2 S dxy 49 -0.753125 1 Zn dxy
56 0.728364 1 Zn dxz 144 -0.664930 2 S pz
153 0.538463 2 S dxz 134 0.518112 2 S py
31 0.391247 1 Zn dxy 50 -0.326734 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.194581D-01
MO Center= 8.0D-01, 8.6D-15, -2.2D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.656157 1 Zn dxz 144 -1.403566 2 S pz
153 1.256621 2 S dxz 50 -0.826491 1 Zn dxz
55 -0.718506 1 Zn dxy 143 0.608916 2 S py
152 -0.545170 2 S dxy 135 0.437066 2 S pz
32 0.430180 1 Zn dxz 49 0.358563 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.890426D-01
MO Center= 4.0D-01, 3.5D-15, -7.9D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.761519 2 S s 7 -3.401394 1 Zn s
4 3.214201 1 Zn s 142 -2.945394 2 S px
5 2.870933 1 Zn s 57 2.346498 1 Zn dyy
24 -1.800716 1 Zn px 59 1.798103 1 Zn dzz
124 -1.725669 2 S s 132 1.534390 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894433D-01
MO Center= -7.6D-01, -3.1D-15, 5.2D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.877456 1 Zn dyz 58 -1.070852 1 Zn dyz
51 -1.001922 1 Zn dyy 53 1.001241 1 Zn dzz
34 -0.961026 1 Zn dyz 57 0.573131 1 Zn dyy
59 -0.569413 1 Zn dzz 33 0.512147 1 Zn dyy
35 -0.513223 1 Zn dzz 40 0.488439 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.897369D-01
MO Center= -3.5D-01, -3.8D-15, 7.5D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.184580 2 S s 7 -1.982270 1 Zn s
4 1.861736 1 Zn s 142 -1.776281 2 S px
52 1.715187 1 Zn dyz 5 1.659541 1 Zn s
59 1.647928 1 Zn dzz 24 -1.126229 1 Zn px
124 -1.043491 2 S s 53 -1.025792 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 5.655688D-01
MO Center= -4.6D-01, 3.1D-16, 3.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.582287 1 Zn dxy 55 -1.422359 1 Zn dxy
31 -1.240127 1 Zn dxy 50 1.120307 1 Zn dxz
152 0.713737 2 S dxy 37 0.632836 1 Zn dxy
56 -0.617080 1 Zn dxz 32 -0.538020 1 Zn dxz
134 0.386991 2 S py 153 0.309651 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.728396D-01
MO Center= -4.2D-01, -7.2D-15, 2.2D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.556793 1 Zn dxz 56 -1.374969 1 Zn dxz
32 -1.227838 1 Zn dxz 49 -1.109247 1 Zn dxy
153 0.756435 2 S dxz 38 0.627801 1 Zn dxz
55 0.596521 1 Zn dxy 31 0.532689 1 Zn dxy
135 0.376244 2 S pz 152 -0.328173 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.178398D-01
MO Center= -8.3D-01, -1.1D-14, -4.8D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.410445 1 Zn s 5 -9.830431 1 Zn s
4 -9.124882 1 Zn s 54 -7.987877 1 Zn dxx
57 -7.487498 1 Zn dyy 59 -7.489051 1 Zn dzz
125 3.239051 2 S s 3 -3.133047 1 Zn s
6 -1.987518 1 Zn s 33 1.905136 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.480484D-01
MO Center= -4.7D-01, 1.2D-14, -2.8D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.626647 1 Zn s 132 -5.162769 2 S s
24 3.485229 1 Zn px 133 2.809113 2 S px
125 2.772752 2 S s 48 -2.599675 1 Zn dxx
15 -2.474449 1 Zn px 18 -1.899890 1 Zn px
142 -1.677743 2 S px 80 1.533438 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.616031D-01
MO Center= -7.6D-01, 4.1D-15, -4.6D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.379751 1 Zn fxxy 16 1.328923 1 Zn py
86 -1.244703 1 Zn fyyy 88 -1.244273 1 Zn fyzz
25 -1.074113 1 Zn py 19 0.815976 1 Zn py
13 0.714267 1 Zn py 82 -0.598911 1 Zn fxxz
17 0.576901 1 Zn pz 87 -0.541812 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.628082D-01
MO Center= -7.7D-01, -6.8D-15, 1.5D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.375948 1 Zn fxxz 17 1.329067 1 Zn pz
87 -1.246994 1 Zn fyyz 89 -1.245945 1 Zn fzzz
26 -1.075967 1 Zn pz 20 0.816109 1 Zn pz
14 0.714220 1 Zn pz 81 0.597272 1 Zn fxxy
16 -0.576864 1 Zn py 86 0.541467 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.138414D-01
MO Center= -4.2D-01, 3.0D-15, -4.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.946714 1 Zn dxx 4 2.431519 1 Zn s
132 -2.379947 2 S s 5 2.182392 1 Zn s
57 1.318769 1 Zn dyy 59 1.316202 1 Zn dzz
83 -1.086624 1 Zn fxyy 85 -1.082137 1 Zn fxzz
24 0.969193 1 Zn px 80 -0.897171 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.294837D+00
MO Center= 1.3D+00, -5.8D-15, 1.1D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.271944 2 S s 151 -3.809970 2 S dxx
154 -3.675329 2 S dyy 156 -3.651489 2 S dzz
132 -1.774151 2 S s 123 -1.552386 2 S s
4 1.309273 1 Zn s 142 -1.185493 2 S px
54 -0.937101 1 Zn dxx 7 0.824103 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.353428D+00
MO Center= 2.9D-01, 6.2D-16, 2.5D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.572590 1 Zn fxxy 140 1.131235 2 S py
143 -1.128955 2 S py 137 -1.059031 2 S py
82 0.682430 1 Zn fxxz 134 0.629436 2 S py
86 -0.510198 1 Zn fyyy 141 0.490786 2 S pz
144 -0.489797 2 S pz 88 -0.485476 1 Zn fyzz
Vector 66 Occ=0.000000D+00 E= 1.366330D+00
MO Center= -7.1D-01, 3.0D-14, -3.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.691175 1 Zn fxyz 83 -1.494451 1 Zn fxyy
85 1.493704 1 Zn fxzz 74 -0.222363 1 Zn fxyz
149 -0.146884 2 S dyz 73 0.123472 1 Zn fxyy
75 -0.123429 1 Zn fxzz 148 0.081727 2 S dyy
150 -0.081353 2 S dzz 64 0.075639 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366341D+00
MO Center= -7.1D-01, 2.3D-14, -6.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.987837 1 Zn fxyz 83 1.365115 1 Zn fxyy
85 -1.325751 1 Zn fxzz 74 -0.246870 1 Zn fxyz
149 -0.162753 2 S dyz 4 0.136449 1 Zn s
73 -0.112304 1 Zn fxyy 75 0.110028 1 Zn fxzz
5 0.101758 1 Zn s 125 0.086916 2 S s
Vector 68 Occ=0.000000D+00 E= 1.366871D+00
MO Center= -7.5D-01, -3.6D-14, 5.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.316173 1 Zn fyzz 87 0.860752 1 Zn fyyz
86 -0.793981 1 Zn fyyy 89 -0.258870 1 Zn fzzz
78 -0.192910 1 Zn fyzz 82 -0.077617 1 Zn fxxz
19 0.074428 1 Zn py 77 -0.071135 1 Zn fyyz
68 0.065479 1 Zn fyzz 76 0.064306 1 Zn fyyy
Vector 69 Occ=0.000000D+00 E= 1.366892D+00
MO Center= -7.5D-01, -1.7D-14, 4.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.323081 1 Zn fyyz 88 -0.850570 1 Zn fyzz
89 -0.789385 1 Zn fzzz 86 0.269976 1 Zn fyyy
77 -0.193706 1 Zn fyyz 20 0.072617 1 Zn pz
78 0.069737 1 Zn fyzz 67 0.065617 1 Zn fyyz
79 0.063707 1 Zn fzzz 17 -0.063064 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 1.373592D+00
MO Center= 1.5D-01, -4.6D-16, -5.8D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.687675 1 Zn fxxz 144 -1.020808 2 S pz
141 1.005922 2 S pz 138 -0.966513 2 S pz
81 -0.732475 1 Zn fxxy 135 0.565142 2 S pz
89 -0.547673 1 Zn fzzz 87 -0.495898 1 Zn fyyz
143 0.442845 2 S py 140 -0.436385 2 S py
Vector 71 Occ=0.000000D+00 E= 1.495130D+00
MO Center= 4.5D-01, -2.2D-15, 3.9D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.702817 1 Zn s 5 5.333961 1 Zn s
7 -3.220413 1 Zn s 57 3.187556 1 Zn dyy
59 3.186925 1 Zn dzz 3 3.144992 1 Zn s
54 2.893856 1 Zn dxx 48 2.620541 1 Zn dxx
51 2.214147 1 Zn dyy 53 2.216505 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.549719D+00
MO Center= 6.9D-01, 6.5D-16, 1.0D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.524804 1 Zn fxxy 140 -1.516818 2 S py
137 1.273150 2 S py 143 1.122395 2 S py
82 0.661544 1 Zn fxxz 134 -0.655970 2 S py
141 -0.658075 2 S pz 138 0.552359 2 S pz
144 0.486953 2 S pz 86 -0.437832 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.577018D+00
MO Center= 8.2D-01, 1.9D-16, 1.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.582383 2 S pz 82 -1.410399 1 Zn fxxz
138 -1.347439 2 S pz 144 -1.165439 2 S pz
140 -0.686521 2 S py 135 0.679279 2 S pz
81 0.611900 1 Zn fxxy 137 0.584590 2 S py
143 0.505630 2 S py 87 0.403826 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.608722D+00
MO Center= -4.3D-01, -9.5D-15, 9.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.831369 1 Zn s 5 10.400629 1 Zn s
7 -7.062099 1 Zn s 54 6.769694 1 Zn dxx
57 6.551496 1 Zn dyy 59 6.556788 1 Zn dzz
3 6.285704 1 Zn s 48 4.903873 1 Zn dxx
51 4.776882 1 Zn dyy 53 4.773716 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.870655D+00
MO Center= 6.1D-01, -2.7D-16, -8.0D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.954977 2 S px 4 1.589258 1 Zn s
48 1.571358 1 Zn dxx 85 -1.552374 1 Zn fxzz
83 -1.421161 1 Zn fxyy 136 -0.981985 2 S px
151 -0.971030 2 S dxx 15 0.912382 1 Zn px
3 0.851050 1 Zn s 5 0.788005 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.909962D+00
MO Center= 1.4D+00, -6.9D-16, -6.4D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.306738 2 S dyz 155 -0.824776 2 S dyz
148 -0.697264 2 S dyy 150 0.697376 2 S dzz
154 0.440419 2 S dyy 156 -0.439844 2 S dzz
84 0.364504 1 Zn fxyz 85 0.195025 1 Zn fxzz
83 -0.194004 1 Zn fxyy 58 0.093864 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.913976D+00
MO Center= 1.3D+00, 9.6D-16, -4.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.313556 2 S dyz 139 -0.826276 2 S px
155 -0.827899 2 S dyz 83 0.738828 1 Zn fxyy
156 0.710518 2 S dzz 148 0.688940 2 S dyy
48 -0.587679 1 Zn dxx 151 0.583296 2 S dxx
150 -0.542092 2 S dzz 124 -0.438585 2 S s
Vector 78 Occ=0.000000D+00 E= 2.028268D+00
MO Center= 1.3D+00, -1.4D-15, -1.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724054 2 S dxy 152 -1.471966 2 S dxy
147 0.747969 2 S dxz 81 -0.741595 1 Zn fxxy
153 -0.638602 2 S dxz 49 -0.519374 1 Zn dxy
37 -0.385674 1 Zn dxy 31 0.374915 1 Zn dxy
82 -0.321736 1 Zn fxxz 86 0.305287 1 Zn fyyy
Vector 79 Occ=0.000000D+00 E= 2.065926D+00
MO Center= 1.3D+00, 4.3D-16, -2.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.725872 2 S dxz 153 -1.467212 2 S dxz
146 -0.748757 2 S dxy 82 -0.711871 1 Zn fxxz
152 0.636540 2 S dxy 50 -0.614701 1 Zn dxz
38 -0.568985 1 Zn dxz 32 0.529382 1 Zn dxz
81 0.308840 1 Zn fxxy 87 0.296355 1 Zn fyyz
Vector 80 Occ=0.000000D+00 E= 2.108278D+00
MO Center= -7.5D-01, -2.1D-16, 2.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.230602 1 Zn dyz 34 -2.700434 1 Zn dyz
39 -1.759030 1 Zn dyy 41 1.758998 1 Zn dzz
52 1.584054 1 Zn dyz 33 1.470296 1 Zn dyy
35 -1.470394 1 Zn dzz 109 1.058921 1 Zn gxxyz
116 1.061632 1 Zn gyyyz 118 1.061542 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108356D+00
MO Center= -7.5D-01, 5.9D-18, 2.7D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.517962 1 Zn dyz 34 -2.940623 1 Zn dyz
52 1.724980 1 Zn dyz 39 1.616192 1 Zn dyy
41 -1.614349 1 Zn dzz 35 1.357197 1 Zn dzz
33 -1.343174 1 Zn dyy 109 1.153078 1 Zn gxxyz
116 1.155395 1 Zn gyyyz 118 1.156578 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.144828D+00
MO Center= -7.6D-01, 6.0D-16, 3.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.482787 1 Zn dxy 31 -3.777852 1 Zn dxy
49 2.380880 1 Zn dxy 38 1.944753 1 Zn dxz
32 -1.638933 1 Zn dxz 111 1.470246 1 Zn gxyyy
113 1.470814 1 Zn gxyzz 106 1.461802 1 Zn gxxxy
43 -1.353699 1 Zn dxy 50 1.032889 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.149759D+00
MO Center= -7.4D-01, -2.6D-15, 7.5D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.461379 1 Zn dxz 32 -3.757995 1 Zn dxz
50 2.357972 1 Zn dxz 37 -1.935466 1 Zn dxy
31 1.630319 1 Zn dxy 107 1.454492 1 Zn gxxxz
112 1.461183 1 Zn gxyyz 114 1.461758 1 Zn gxzzz
44 -1.346775 1 Zn dxz 49 -1.022951 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.207311D+00
MO Center= -3.7D-01, -9.5D-16, -3.4D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.792886 1 Zn dxx 132 2.500101 2 S s
4 -2.372595 1 Zn s 7 -2.278579 1 Zn s
36 2.194902 1 Zn dxx 139 2.156488 2 S px
125 -1.797071 2 S s 5 -1.773887 1 Zn s
15 1.730404 1 Zn px 24 -1.737657 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.359161D+00
MO Center= 4.9D-01, -9.1D-18, 2.2D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.451127 1 Zn s 125 -2.242560 2 S s
132 -2.046792 2 S s 36 -1.884686 1 Zn dxx
30 1.851881 1 Zn dxx 4 -1.613135 1 Zn s
24 1.277956 1 Zn px 124 1.275663 2 S s
139 1.142107 2 S px 151 -1.063041 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.585260D+00
MO Center= 1.4D+00, -8.8D-17, 2.0D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.741115 2 S s 125 7.543848 2 S s
151 -3.520836 2 S dxx 154 -3.488134 2 S dyy
156 -3.479303 2 S dzz 123 -3.041754 2 S s
145 -2.834713 2 S dxx 148 -2.820113 2 S dyy
150 -2.833542 2 S dzz 7 1.419918 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772171D+00
MO Center= -7.5D-01, 3.6D-15, 1.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.352029 1 Zn fxxy 76 1.318387 1 Zn fyyy
78 1.316813 1 Zn fyzz 13 -1.170661 1 Zn py
81 -0.802110 1 Zn fxxy 86 -0.805126 1 Zn fyyy
88 -0.804591 1 Zn fyzz 72 0.586592 1 Zn fxxz
77 0.575110 1 Zn fyyz 79 0.570730 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774687D+00
MO Center= -7.5D-01, -2.1D-16, 4.7D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.350018 1 Zn fxxz 77 1.318686 1 Zn fyyz
79 1.317108 1 Zn fzzz 14 -1.169819 1 Zn pz
82 -0.802887 1 Zn fxxz 87 -0.805131 1 Zn fyyz
89 -0.804586 1 Zn fzzz 71 -0.585718 1 Zn fxxy
76 -0.572724 1 Zn fyyy 78 -0.568274 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.893133D+00
MO Center= -6.4D-01, -1.4D-16, -5.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.543585 1 Zn fxyy 75 1.536813 1 Zn fxzz
70 1.367609 1 Zn fxxx 12 -1.280881 1 Zn px
80 -1.033193 1 Zn fxxx 4 0.938735 1 Zn s
7 -0.896198 1 Zn s 124 0.894839 2 S s
83 -0.826827 1 Zn fxyy 85 -0.824897 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.150651D+00
MO Center= -8.1D-01, -2.6D-14, 4.5D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.563997 1 Zn s 3 14.567757 1 Zn s
48 11.150043 1 Zn dxx 51 11.057906 1 Zn dyy
53 11.056260 1 Zn dzz 6 -10.772949 1 Zn s
5 9.081840 1 Zn s 57 5.947147 1 Zn dyy
59 5.948163 1 Zn dzz 54 5.906801 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.702760D+00
MO Center= -7.5D-01, -3.1D-16, -6.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.652600 1 Zn fyzz 88 -1.433796 1 Zn fyzz
77 1.013799 1 Zn fyyz 76 -0.884536 1 Zn fyyy
87 -0.548059 1 Zn fyyz 86 0.482377 1 Zn fyyy
79 -0.335922 1 Zn fzzz 89 0.183126 1 Zn fzzz
68 0.138183 1 Zn fyzz 67 0.052761 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.702760D+00
MO Center= -7.5D-01, 1.3D-16, -6.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.653774 1 Zn fyyz 87 -1.434490 1 Zn fyyz
78 -1.010924 1 Zn fyzz 79 -0.883362 1 Zn fzzz
88 0.546358 1 Zn fyzz 89 0.481682 1 Zn fzzz
76 0.338797 1 Zn fyyy 86 -0.184826 1 Zn fyyy
67 0.138208 1 Zn fyyz 68 -0.052700 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706125D+00
MO Center= -7.5D-01, 4.0D-16, -1.2D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.093797 1 Zn fxyz 84 -2.230664 1 Zn fxyz
73 -1.091425 1 Zn fxyy 75 1.093607 1 Zn fxzz
83 0.593929 1 Zn fxyy 85 -0.596668 1 Zn fxzz
64 0.213121 1 Zn fxyz 155 0.073297 2 S dyz
63 -0.056853 1 Zn fxyy 65 0.056899 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706128D+00
MO Center= -7.5D-01, 4.5D-16, -1.2D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.184992 1 Zn fxyz 73 2.050090 1 Zn fxyy
75 -2.043689 1 Zn fxzz 84 -1.190584 1 Zn fxyz
83 -1.119349 1 Zn fxyy 85 1.111309 1 Zn fxzz
64 0.113750 1 Zn fxyz 63 0.106628 1 Zn fxyy
65 -0.106492 1 Zn fxzz 155 0.039118 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772681D+00
MO Center= -7.2D-01, 8.6D-17, -4.4D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712825 1 Zn fxxy 81 -1.559693 1 Zn fxxy
72 1.176955 1 Zn fxxz 78 -0.694170 1 Zn fyzz
76 -0.689044 1 Zn fyyy 82 -0.676656 1 Zn fxxz
88 0.451674 1 Zn fyzz 86 0.448939 1 Zn fyyy
79 -0.303059 1 Zn fzzz 77 -0.288802 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.775625D+00
MO Center= -7.2D-01, 3.0D-16, -8.2D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713481 1 Zn fxxz 82 -1.561782 1 Zn fxxz
71 -1.177236 1 Zn fxxy 79 -0.690966 1 Zn fzzz
77 -0.686038 1 Zn fyyz 81 0.677589 1 Zn fxxy
89 0.450166 1 Zn fzzz 87 0.447538 1 Zn fyyz
78 0.309669 1 Zn fyzz 76 0.295765 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.984570D+00
MO Center= -6.7D-01, -8.2D-17, -1.4D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.728851 1 Zn fxzz 73 1.717726 1 Zn fxyy
83 -1.611579 1 Zn fxyy 85 -1.617831 1 Zn fxzz
48 1.418904 1 Zn dxx 70 -1.403213 1 Zn fxxx
125 -1.290668 2 S s 139 0.926333 2 S px
15 0.792512 1 Zn px 80 0.757701 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.010448D+00
MO Center= -7.5D-01, 6.5D-17, 9.1D-17, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.650791 1 Zn dyz 40 -2.675287 1 Zn dyz
109 -2.361211 1 Zn gxxyz 116 -2.360856 1 Zn gyyyz
118 -2.361033 1 Zn gyzzz 33 -1.878026 1 Zn dyy
35 1.878402 1 Zn dzz 39 1.375983 1 Zn dyy
41 -1.376715 1 Zn dzz 108 1.214403 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.010498D+00
MO Center= -7.5D-01, 1.1D-16, 4.6D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.756458 1 Zn dyz 40 -2.752739 1 Zn dyz
109 -2.429538 1 Zn gxxyz 116 -2.431118 1 Zn gyyyz
118 -2.427407 1 Zn gyzzz 33 1.831612 1 Zn dyy
35 -1.819203 1 Zn dzz 39 -1.354598 1 Zn dyy
41 1.320726 1 Zn dzz 108 -1.199231 1 Zn gxxyy
Vector 100 Occ=0.000000D+00 E= 6.035618D+00
MO Center= -7.6D-01, -4.2D-16, 1.4D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.918417 1 Zn dxy 37 -3.633581 1 Zn dxy
111 -3.162791 1 Zn gxyyy 113 -3.161580 1 Zn gxyzz
106 -3.127283 1 Zn gxxxy 32 2.133967 1 Zn dxz
38 -1.576512 1 Zn dxz 43 1.521508 1 Zn dxy
112 -1.374683 1 Zn gxyyz 114 -1.371263 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039233D+00
MO Center= -7.6D-01, -1.0D-15, 2.5D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.919801 1 Zn dxz 38 -3.635161 1 Zn dxz
112 -3.162840 1 Zn gxyyz 114 -3.161622 1 Zn gxzzz
107 -3.128703 1 Zn gxxxz 31 -2.134567 1 Zn dxy
37 1.577197 1 Zn dxy 44 1.522105 1 Zn dxz
111 1.372722 1 Zn gxyyy 113 1.369330 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.115769D+00
MO Center= -8.0D-01, -1.8D-16, 3.8D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.283103 1 Zn dxx 36 -2.519204 1 Zn dxx
105 -2.079806 1 Zn gxxxx 117 1.949686 1 Zn gyyzz
33 -1.659193 1 Zn dyy 35 -1.665422 1 Zn dzz
7 1.615745 1 Zn s 132 -1.569487 2 S s
39 1.211716 1 Zn dyy 41 1.216044 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.113894D+00
MO Center= -7.5D-01, 6.2D-16, -9.4D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.451866 1 Zn gxxyz 108 2.600604 1 Zn gxxyy
110 -2.365859 1 Zn gxxzz 116 -1.157165 1 Zn gyyyz
94 -0.860847 1 Zn gxxyz 118 -0.657762 1 Zn gyzzz
115 -0.429803 1 Zn gyyyy 93 -0.418084 1 Zn gxxyy
119 0.396868 1 Zn gzzzz 95 0.366118 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.113943D+00
MO Center= -7.5D-01, 3.7D-16, -1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.969466 1 Zn gxxyz 108 -2.737215 1 Zn gxxyy
110 2.718930 1 Zn gxxzz 118 -0.847431 1 Zn gyzzz
116 -0.806926 1 Zn gyyyz 94 -0.784675 1 Zn gxxyz
115 0.514173 1 Zn gyyyy 95 -0.433889 1 Zn gxxzz
93 0.427633 1 Zn gxxyy 119 -0.394022 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.115265D+00
MO Center= -7.5D-01, -5.7D-16, 1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.607376 1 Zn gxyyz 114 -1.958871 1 Zn gxzzz
113 -1.851295 1 Zn gxyzz 111 1.174889 1 Zn gxyyy
97 -1.043947 1 Zn gxyyz 106 -0.572549 1 Zn gxxxy
99 0.308803 1 Zn gxzzz 98 0.291127 1 Zn gxyzz
107 -0.250039 1 Zn gxxxz 96 -0.186757 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.115306D+00
MO Center= -7.5D-01, -3.8D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.372747 1 Zn gxyzz 112 2.553603 1 Zn gxyyz
111 -2.277247 1 Zn gxyyy 98 -1.006006 1 Zn gxyzz
114 -0.502503 1 Zn gxzzz 97 -0.404058 1 Zn gxyyz
96 0.359965 1 Zn gxyyy 107 -0.358471 1 Zn gxxxz
106 0.157279 1 Zn gxxxy 99 0.078550 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.117954D+00
MO Center= -7.5D-01, -2.9D-16, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982929 1 Zn gyyzz 119 -0.794913 1 Zn gzzzz
102 -0.726213 1 Zn gyyzz 115 -0.728143 1 Zn gyyyy
4 -0.538668 1 Zn s 109 0.425886 1 Zn gxxyz
110 0.294175 1 Zn gxxzz 48 -0.206211 1 Zn dxx
51 -0.205030 1 Zn dyy 53 -0.205278 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.117991D+00
MO Center= -7.5D-01, -6.3D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.319861 1 Zn gyzzz 116 3.187280 1 Zn gyyyz
103 0.523584 1 Zn gyzzz 101 -0.503082 1 Zn gyyyz
109 0.390520 1 Zn gxxyz 108 0.216583 1 Zn gxxyy
110 -0.193324 1 Zn gxxzz 94 -0.061890 1 Zn gxxyz
117 0.045606 1 Zn gyyzz 115 -0.044212 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.118712D+00
MO Center= -7.5D-01, -4.2D-17, 1.9D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.180778 1 Zn gxxxy 113 -2.744600 1 Zn gxyzz
111 -2.196120 1 Zn gxyyy 114 -1.396893 1 Zn gxzzz
107 1.379604 1 Zn gxxxz 91 -0.495514 1 Zn gxxxy
98 0.439049 1 Zn gxyzz 96 0.352455 1 Zn gxyyy
99 0.223027 1 Zn gxzzz 92 -0.214920 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.120770D+00
MO Center= -7.5D-01, -2.2D-16, 5.4D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.210849 1 Zn gxxxz 114 -2.443151 1 Zn gxzzz
112 -2.098423 1 Zn gxyyz 113 1.745039 1 Zn gxyzz
106 -1.392750 1 Zn gxxxy 111 0.781477 1 Zn gxyyy
92 -0.500324 1 Zn gxxxz 99 0.391183 1 Zn gxzzz
97 0.336765 1 Zn gxyyz 98 -0.277860 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.144999D+00
MO Center= -7.5D-01, -7.9D-17, 2.3D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.269466 1 Zn gxxzz 108 3.063767 1 Zn gxxyy
105 -1.228658 1 Zn gxxxx 117 -0.847553 1 Zn gyyzz
95 -0.556788 1 Zn gxxzz 93 -0.524324 1 Zn gxxyy
119 -0.446363 1 Zn gzzzz 115 -0.411752 1 Zn gyyyy
3 0.374379 1 Zn s 48 -0.349525 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.834663D+00
MO Center= -7.8D-01, -1.3D-14, 8.5D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.718427 1 Zn s 3 26.548408 1 Zn s
6 -24.008256 1 Zn s 48 19.570877 1 Zn dxx
51 19.415791 1 Zn dyy 53 19.413948 1 Zn dzz
108 -17.273797 1 Zn gxxyy 110 -17.273546 1 Zn gxxzz
117 -17.266544 1 Zn gyyzz 39 -11.715539 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.204226D+01
MO Center= 1.4D+00, -1.9D-17, 7.1D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.030547 2 S s 125 3.358678 2 S s
122 -3.195018 2 S s 145 -2.351727 2 S dxx
148 -2.342533 2 S dyy 150 -2.344659 2 S dzz
123 1.840359 2 S s 154 -1.669578 2 S dyy
156 -1.668780 2 S dzz 151 -1.631705 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553820D+01
MO Center= -7.8D-01, -2.1D-14, -1.6D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.260699 1 Zn py 22 11.273650 1 Zn py
71 -9.170520 1 Zn fxxy 76 -9.150531 1 Zn fyyy
78 -9.149982 1 Zn fyzz 16 6.841833 1 Zn py
81 -5.994906 1 Zn fxxy 86 -6.002295 1 Zn fyyy
88 -6.002490 1 Zn fyzz 14 5.755296 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.553985D+01
MO Center= -7.8D-01, 8.0D-15, 1.4D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.246658 1 Zn pz 23 11.261702 1 Zn pz
72 -9.160343 1 Zn fxxz 77 -9.141298 1 Zn fyyz
79 -9.140764 1 Zn fzzz 17 6.834667 1 Zn pz
82 -5.988517 1 Zn fxxz 87 -5.995840 1 Zn fyyz
89 -5.996033 1 Zn fzzz 13 -5.749199 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.558984D+01
MO Center= -7.5D-01, 2.2D-14, -1.1D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.172506 1 Zn gxxyz 116 2.172022 1 Zn gyyyz
118 2.171620 1 Zn gyzzz 40 2.012766 1 Zn dyz
94 -1.443945 1 Zn gxxyz 101 -1.442065 1 Zn gyyyz
103 -1.440946 1 Zn gyzzz 34 -1.015247 1 Zn dyz
108 1.013299 1 Zn gxxyy 115 0.991507 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.558985D+01
MO Center= -7.5D-01, -1.4D-14, -2.4D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.914250 1 Zn gxxyz 116 1.913624 1 Zn gyyyz
118 1.913663 1 Zn gyzzz 40 1.773486 1 Zn dyz
94 -1.272287 1 Zn gxxyz 101 -1.270083 1 Zn gyyyz
103 -1.270191 1 Zn gyzzz 108 -1.088686 1 Zn gxxyy
110 1.085276 1 Zn gxxzz 115 -1.087749 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560421D+01
MO Center= -7.1D-01, 1.7D-13, -4.1D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.323503 1 Zn px 21 12.227447 1 Zn px
73 -10.042036 1 Zn fxyy 75 -10.037469 1 Zn fxzz
70 -9.852025 1 Zn fxxx 15 7.363819 1 Zn px
80 -6.438466 1 Zn fxxx 83 -6.403790 1 Zn fxyy
85 -6.405550 1 Zn fxzz 18 5.038487 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560607D+01
MO Center= -7.1D-01, 8.4D-15, 4.1D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.667660 1 Zn gxxxy 111 2.666254 1 Zn gxyyy
113 2.666102 1 Zn gxyzz 37 2.508576 1 Zn dxy
91 -1.754043 1 Zn gxxxy 96 -1.758482 1 Zn gxyyy
98 -1.758060 1 Zn gxyzz 31 -1.292624 1 Zn dxy
107 1.157505 1 Zn gxxxz 112 1.157197 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560819D+01
MO Center= -7.1D-01, -1.8D-13, 4.1D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.665866 1 Zn gxxxz 112 2.664372 1 Zn gxyyz
114 2.664221 1 Zn gxzzz 38 2.506988 1 Zn dxz
92 -1.752538 1 Zn gxxxz 97 -1.756773 1 Zn gxyyz
99 -1.756348 1 Zn gxzzz 32 -1.292469 1 Zn dxz
106 -1.156726 1 Zn gxxxy 111 -1.156134 1 Zn gxyyy
Vector 121 Occ=0.000000D+00 E= 1.565677D+01
MO Center= -7.2D-01, -5.7D-16, -6.2D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.831390 1 Zn gxxxx 36 1.690703 1 Zn dxx
117 -1.425481 1 Zn gyyzz 102 1.138780 1 Zn gyyzz
108 1.124912 1 Zn gxxyy 110 1.112190 1 Zn gxxzz
90 -1.078168 1 Zn gxxxx 30 -1.025957 1 Zn dxx
41 -0.788465 1 Zn dzz 7 -0.781687 1 Zn s
Vector 122 Occ=0.000000D+00 E= 1.573619D+01
MO Center= -7.5D-01, 3.8D-17, 9.2D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.060100 1 Zn fyyz 68 -1.594598 1 Zn fyzz
77 -1.175979 1 Zn fyyz 78 0.919177 1 Zn fyzz
69 -0.685943 1 Zn fzzz 66 0.538981 1 Zn fyyy
87 0.477414 1 Zn fyyz 79 0.392380 1 Zn fzzz
88 -0.363826 1 Zn fyzz 76 -0.299383 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573619D+01
MO Center= -7.5D-01, 2.7D-17, 5.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.059088 1 Zn fyzz 67 1.605665 1 Zn fyyz
78 -1.176941 1 Zn fyzz 77 -0.908686 1 Zn fyyz
66 -0.686961 1 Zn fyyy 69 -0.527915 1 Zn fzzz
88 0.476195 1 Zn fyzz 76 0.391421 1 Zn fyyy
87 0.377133 1 Zn fyyz 79 0.309874 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.573985D+01
MO Center= -7.5D-01, -3.0D-16, 1.1D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.491343 1 Zn fxyz 74 -1.996173 1 Zn fxyz
63 1.227654 1 Zn fxyy 65 -1.211624 1 Zn fxzz
84 0.814232 1 Zn fxyz 75 0.725232 1 Zn fxzz
73 -0.669424 1 Zn fxyy 83 0.307795 1 Zn fxyy
85 -0.261080 1 Zn fxzz 108 -0.048899 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573985D+01
MO Center= -7.5D-01, -1.0D-15, 1.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.439373 1 Zn fxyz 63 -1.746858 1 Zn fxyy
65 1.744561 1 Zn fxzz 74 -1.394711 1 Zn fxyz
75 -1.002098 1 Zn fxzz 73 0.994120 1 Zn fxyy
84 0.568898 1 Zn fxyz 83 -0.410466 1 Zn fxyy
85 0.403784 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576122D+01
MO Center= -7.7D-01, 9.9D-16, 1.5D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.633360 1 Zn gyyzz 108 7.498531 1 Zn gxxyy
110 7.512732 1 Zn gxxzz 6 7.042520 1 Zn s
4 -4.396297 1 Zn s 33 -4.015012 1 Zn dyy
35 -4.022120 1 Zn dzz 30 -3.949529 1 Zn dxx
115 3.809867 1 Zn gyyyy 119 3.824134 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577549D+01
MO Center= -7.6D-01, 3.6D-16, 7.7D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473343 1 Zn fxxy 71 -1.272202 1 Zn fxxy
62 1.073026 1 Zn fxxz 81 0.720113 1 Zn fxxy
68 -0.614379 1 Zn fyzz 66 -0.605497 1 Zn fyyy
72 -0.551929 1 Zn fxxz 78 0.526805 1 Zn fyzz
76 0.521727 1 Zn fyyy 82 0.312401 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577699D+01
MO Center= -7.6D-01, -3.7D-16, 1.0D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.473891 1 Zn fxxz 72 -1.268549 1 Zn fxxz
61 -1.073263 1 Zn fxxy 82 0.722996 1 Zn fxxz
69 -0.609687 1 Zn fzzz 67 -0.601151 1 Zn fyyz
71 0.550340 1 Zn fxxy 79 0.528302 1 Zn fzzz
77 0.523422 1 Zn fyyz 81 -0.313671 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590278D+01
MO Center= -7.9D-01, -5.5D-17, -1.8D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.154334 1 Zn px 70 -2.097086 1 Zn fxxx
21 1.686541 1 Zn px 65 -1.691849 1 Zn fxzz
63 -1.678076 1 Zn fxyy 83 -1.561057 1 Zn fxyy
85 -1.564311 1 Zn fxzz 15 1.352273 1 Zn px
60 1.003873 1 Zn fxxx 18 0.914785 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723324D+01
MO Center= 1.4D+00, -2.7D-17, -2.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261537 2 S py 127 -1.112013 2 S py
137 -0.866122 2 S py 131 0.547295 2 S pz
140 0.538528 2 S py 128 -0.482426 2 S pz
138 -0.375751 2 S pz 143 -0.367052 2 S py
141 0.233630 2 S pz 134 0.215703 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725596D+01
MO Center= 1.4D+00, 5.1D-17, -9.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261912 2 S pz 128 -1.111854 2 S pz
138 -0.867195 2 S pz 130 -0.547457 2 S py
141 0.538852 2 S pz 127 0.482357 2 S py
137 0.376217 2 S py 144 -0.366804 2 S pz
140 -0.233771 2 S py 135 0.215558 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.745620D+01
MO Center= 1.4D+00, -1.6D-17, -5.4D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398472 2 S px 126 -1.213692 2 S px
136 -1.071282 2 S px 139 0.926538 2 S px
12 0.822444 1 Zn px 15 0.616929 1 Zn px
21 0.568287 1 Zn px 70 -0.552289 1 Zn fxxx
83 -0.489242 1 Zn fxyy 85 -0.489226 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943875D+01
MO Center= -7.5D-01, 1.2D-15, -2.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.117954 1 Zn gxxyz 109 -3.311035 1 Zn gxxyz
93 3.017882 1 Zn gxxyy 95 -2.673982 1 Zn gxxzz
101 -2.057955 1 Zn gyyyz 108 -1.634568 1 Zn gxxyy
110 1.445869 1 Zn gxxzz 116 1.114523 1 Zn gyyyz
100 -0.478070 1 Zn gyyyy 104 0.470659 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943879D+01
MO Center= -7.5D-01, 2.3D-15, -6.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.677772 1 Zn gxxyz 109 -3.072812 1 Zn gxxyz
93 -3.052329 1 Zn gxxyy 95 3.050414 1 Zn gxxzz
108 1.647743 1 Zn gxxyy 110 -1.655065 1 Zn gxxzz
102 -1.625611 1 Zn gyyzz 103 -1.021633 1 Zn gyzzz
117 0.875909 1 Zn gyyzz 101 -0.871122 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.943892D+01
MO Center= -7.5D-01, -2.5D-15, 5.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.757084 1 Zn gxyyz 112 -4.198575 1 Zn gxyyz
99 -2.344738 1 Zn gxzzz 98 -2.278598 1 Zn gxyzz
96 1.313753 1 Zn gxyyy 114 1.269490 1 Zn gxzzz
113 1.234072 1 Zn gxyzz 111 -0.710449 1 Zn gxyyy
91 -0.556115 1 Zn gxxxy 106 0.302129 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943894D+01
MO Center= -7.5D-01, -8.5D-16, 2.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.497336 1 Zn gxyzz 113 -4.058478 1 Zn gxyzz
97 2.994548 1 Zn gxyyz 96 -2.664228 1 Zn gxyyy
112 -1.620458 1 Zn gxyyz 111 1.441927 1 Zn gxyyy
99 -0.619178 1 Zn gxzzz 92 -0.380471 1 Zn gxxxz
114 0.335634 1 Zn gxzzz 107 0.206725 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943966D+01
MO Center= -7.5D-01, -2.6D-16, 1.5D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.967541 1 Zn gyzzz 101 -3.395883 1 Zn gyyyz
118 -2.148294 1 Zn gyzzz 116 1.838236 1 Zn gyyyz
94 -1.713193 1 Zn gxxyz 109 0.927014 1 Zn gxxyz
93 -0.860372 1 Zn gxxyy 95 0.758334 1 Zn gxxzz
108 0.464959 1 Zn gxxyy 110 -0.410929 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.943966D+01
MO Center= -7.5D-01, -2.2D-16, 3.2D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.505251 1 Zn gyyzz 117 -2.966358 1 Zn gyyzz
94 1.689984 1 Zn gxxyz 104 -1.065440 1 Zn gzzzz
109 -0.914463 1 Zn gxxyz 93 -0.893659 1 Zn gxxyy
95 0.897229 1 Zn gxxzz 100 -0.766661 1 Zn gyyyy
119 0.584052 1 Zn gzzzz 101 -0.509487 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944197D+01
MO Center= -7.5D-01, -5.3D-17, 4.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.721740 1 Zn gxxxy 98 -3.188478 1 Zn gxyzz
96 -2.650194 1 Zn gxyyy 106 -2.021313 1 Zn gxxxy
113 1.722235 1 Zn gxyzz 92 1.614729 1 Zn gxxxz
99 -1.585388 1 Zn gxzzz 111 1.430848 1 Zn gxyyy
107 -0.876975 1 Zn gxxxz 114 0.856576 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944338D+01
MO Center= -7.5D-01, -2.7D-17, 8.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.743719 1 Zn gxxxz 99 -2.893410 1 Zn gxzzz
97 -2.525007 1 Zn gxyyz 107 -2.033167 1 Zn gxxxz
98 1.989626 1 Zn gxyzz 91 -1.624270 1 Zn gxxxy
114 1.562743 1 Zn gxzzz 112 1.363311 1 Zn gxyyz
113 -1.075514 1 Zn gxyzz 96 0.957313 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945810D+01
MO Center= -7.5D-01, -2.3D-17, 2.2D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.012466 1 Zn gxxzz 93 3.737414 1 Zn gxxyy
110 -2.181914 1 Zn gxxzz 108 -2.033029 1 Zn gxxyy
90 -1.303660 1 Zn gxxxx 102 -0.974632 1 Zn gyyzz
105 0.720909 1 Zn gxxxx 104 -0.510692 1 Zn gzzzz
117 0.507401 1 Zn gyyzz 100 -0.464839 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491687D+01
MO Center= -7.5D-01, -5.4D-16, -2.8D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169864 1 Zn py 14 3.978865 1 Zn pz
71 -3.692379 1 Zn fxxy 76 -3.694892 1 Zn fyyy
78 -3.694910 1 Zn fyzz 61 -3.432037 1 Zn fxxy
66 -3.430946 1 Zn fyyy 68 -3.430952 1 Zn fyzz
22 2.641610 1 Zn py 10 1.611391 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491830D+01
MO Center= -7.5D-01, -1.0D-16, -7.5D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.170062 1 Zn pz 13 -3.978951 1 Zn py
72 -3.692549 1 Zn fxxz 77 -3.695041 1 Zn fyyz
79 -3.695021 1 Zn fzzz 62 -3.432026 1 Zn fxxz
67 -3.430946 1 Zn fyyz 69 -3.430965 1 Zn fzzz
23 2.641774 1 Zn pz 11 1.611405 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501110D+01
MO Center= -7.5D-01, -2.7D-17, 2.3D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.126954 1 Zn px 70 -4.134895 1 Zn fxxx
73 -4.097687 1 Zn fxyy 75 -4.097709 1 Zn fxzz
60 -3.746310 1 Zn fxxx 63 -3.758322 1 Zn fxyy
65 -3.758344 1 Zn fxzz 21 2.975435 1 Zn px
15 1.797198 1 Zn px 9 1.766804 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150587D+01
MO Center= -7.5D-01, -2.0D-16, 8.1D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.018752 1 Zn dyz 34 -16.753677 1 Zn dyz
94 14.213881 1 Zn gxxyz 101 14.214143 1 Zn gyyyz
103 14.214140 1 Zn gyzzz 109 10.537694 1 Zn gxxyz
116 10.537713 1 Zn gyyyz 118 10.537706 1 Zn gyzzz
40 -9.303040 1 Zn dyz 45 2.619778 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150587D+01
MO Center= -7.5D-01, -7.8D-17, 4.5D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.064758 1 Zn dyy 47 -10.954880 1 Zn dzz
33 -8.420442 1 Zn dyy 35 8.333908 1 Zn dzz
95 -7.140514 1 Zn gxxzz 100 7.143179 1 Zn gyyyy
93 7.073939 1 Zn gxxyy 104 -7.071535 1 Zn gzzzz
110 -5.292728 1 Zn gxxzz 115 5.296300 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151375D+01
MO Center= -7.5D-01, 5.5D-16, -2.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.720901 1 Zn dxy 31 -15.796426 1 Zn dxy
91 13.378672 1 Zn gxxxy 96 13.380859 1 Zn gxyyy
98 13.380849 1 Zn gxyzz 106 9.933937 1 Zn gxxxy
111 9.931366 1 Zn gxyyy 113 9.931371 1 Zn gxyzz
44 8.992315 1 Zn dxz 37 -8.733455 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151524D+01
MO Center= -7.5D-01, 2.3D-16, 1.3D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.720920 1 Zn dxz 32 -15.796368 1 Zn dxz
92 13.378660 1 Zn gxxxz 97 13.380879 1 Zn gxyyz
99 13.380870 1 Zn gxzzz 107 9.933926 1 Zn gxxxz
112 9.931315 1 Zn gxyyz 114 9.931320 1 Zn gxzzz
43 -8.992323 1 Zn dxy 38 -8.733527 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153642D+01
MO Center= -7.5D-01, -1.3D-16, -3.1D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.041836 1 Zn dxx 30 -9.979631 1 Zn dxx
90 8.420115 1 Zn gxxxx 102 -8.420911 1 Zn gyyzz
47 -6.633598 1 Zn dzz 45 -6.378577 1 Zn dyy
105 6.273571 1 Zn gxxxx 117 -6.269513 1 Zn gyyzz
36 -5.473094 1 Zn dxx 35 5.091282 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651039D+01
MO Center= -7.5D-01, -1.1D-14, -4.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.109179 1 Zn gxxyy 110 28.110437 1 Zn gxxzz
117 28.116212 1 Zn gyyzz 30 -21.376353 1 Zn dxx
33 -21.388575 1 Zn dyy 35 -21.390550 1 Zn dzz
93 20.713369 1 Zn gxxyy 95 20.714974 1 Zn gxxzz
102 20.719908 1 Zn gyyzz 6 17.285799 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457287D+01
MO Center= -7.5D-01, -3.1D-14, -5.0D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877872 1 Zn s 30 -26.250614 1 Zn dxx
33 -26.231386 1 Zn dyy 35 -26.231377 1 Zn dzz
108 25.424975 1 Zn gxxyy 110 25.424975 1 Zn gxxzz
117 25.417287 1 Zn gyyzz 3 20.813886 1 Zn s
6 20.065272 1 Zn s 5 -15.675060 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945502D+02
MO Center= 1.4D+00, 3.7D-19, 2.9D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948914 2 S s 122 -1.733937 2 S s
120 -1.553668 2 S s 124 1.171024 2 S s
123 0.862870 2 S s 125 0.800757 2 S s
145 -0.577961 2 S dxx 148 -0.576546 2 S dyy
150 -0.576561 2 S dzz 154 -0.391398 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496840D+02
MO Center= -7.5D-01, 7.6D-20, 7.6D-20, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028597 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014397D+01
MO Center= 1.4D+00, 8.9D-19, -1.9D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410869 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318025D+01
MO Center= -7.5D-01, 2.6D-16, 1.9D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980282 1 Zn s 3 -0.049761 1 Zn s
108 0.029558 1 Zn gxxyy 110 0.029542 1 Zn gxxzz
117 0.029551 1 Zn gyyzz 4 0.025796 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816251D+01
MO Center= -7.5D-01, 9.2D-17, 5.2D-17, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915948 1 Zn py 11 0.397362 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816224D+01
MO Center= -7.5D-01, 4.4D-16, -9.5D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915949 1 Zn pz 10 -0.397363 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816139D+01
MO Center= -7.5D-01, -8.3D-16, 7.5D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509244D+00
MO Center= 1.4D+00, -2.3D-16, 1.7D-16, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595031 2 S s 122 0.518039 2 S s
121 -0.320581 2 S s 120 -0.119684 2 S s
124 0.030782 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427288D+00
MO Center= 1.4D+00, -1.7D-16, -2.4D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708856 2 S px 126 0.379036 2 S px
136 0.055508 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421626D+00
MO Center= 1.4D+00, -3.2D-17, 6.3D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650638 2 S pz 128 0.348613 2 S pz
130 -0.282257 2 S py 127 -0.151234 2 S py
138 0.048079 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418464D+00
MO Center= 1.4D+00, 3.1D-16, 1.3D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650506 2 S py 127 0.346838 2 S py
131 0.282200 2 S pz 128 0.150464 2 S pz
137 0.051512 2 S py
Vector 11 Occ=1.000000D+00 E=-5.382743D+00
MO Center= -7.5D-01, 3.8D-16, -5.1D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639285 1 Zn s 4 0.364609 1 Zn s
30 0.168687 1 Zn dxx 33 0.168937 1 Zn dyy
35 0.168649 1 Zn dzz 5 -0.116068 1 Zn s
48 0.097189 1 Zn dxx 51 0.096773 1 Zn dyy
53 0.096730 1 Zn dzz 2 -0.076003 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761678D+00
MO Center= -7.5D-01, 9.2D-16, -7.1D-17, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891442 1 Zn py 14 0.386736 1 Zn pz
22 -0.035962 1 Zn py 19 -0.029135 1 Zn py
71 0.025226 1 Zn fxxy 76 0.025177 1 Zn fyyy
78 0.025119 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.761192D+00
MO Center= -7.5D-01, 1.2D-15, -4.8D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974069 1 Zn px 21 -0.037102 1 Zn px
18 -0.032430 1 Zn px 73 0.025791 1 Zn fxyy
75 0.025647 1 Zn fxzz 70 0.025340 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760852D+00
MO Center= -7.5D-01, -2.4D-15, 5.2D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891492 1 Zn pz 13 -0.386757 1 Zn py
23 -0.036090 1 Zn pz 20 -0.029252 1 Zn pz
72 0.025280 1 Zn fxxz 77 0.025208 1 Zn fyyz
79 0.025148 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.838957D-01
MO Center= 1.7D-01, -6.3D-16, -5.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.689274 1 Zn dxx 124 0.445209 2 S s
33 -0.355453 1 Zn dyy 35 -0.336793 1 Zn dzz
123 -0.240634 2 S s 125 0.206328 2 S s
122 -0.140449 2 S s 48 0.087634 1 Zn dxx
121 0.066558 2 S s 7 -0.059919 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.524269D-01
MO Center= -7.5D-01, -5.1D-15, 9.0D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531452 1 Zn dxz 31 -0.664389 1 Zn dxy
50 0.182786 1 Zn dxz 49 -0.079298 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.518183D-01
MO Center= -7.5D-01, -2.0D-15, 7.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.160061 1 Zn dyz 33 -0.604544 1 Zn dyy
35 0.604437 1 Zn dzz 52 0.133962 1 Zn dyz
51 -0.069804 1 Zn dyy 53 0.069810 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.518172D-01
MO Center= -7.5D-01, 1.1D-16, -1.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.208842 1 Zn dyz 35 -0.583466 1 Zn dzz
33 0.576468 1 Zn dyy 52 0.139513 1 Zn dyz
51 0.067782 1 Zn dyy 53 -0.066088 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.517232D-01
MO Center= -7.5D-01, 2.3D-15, -3.8D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532745 1 Zn dxy 32 0.664950 1 Zn dxz
49 0.184039 1 Zn dxy 50 0.079841 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180754D-01
MO Center= 3.6D-01, 5.2D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.662478 1 Zn dxx 124 -0.496805 2 S s
35 -0.343663 1 Zn dzz 33 -0.335373 1 Zn dyy
123 0.264936 2 S s 125 -0.236344 2 S s
122 0.155780 2 S s 121 -0.073662 2 S s
48 0.071260 1 Zn dxx 151 -0.053948 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.959604D-01
MO Center= 6.5D-01, -4.1D-15, 8.4D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.406169 2 S px 4 0.355633 1 Zn s
125 0.203722 2 S s 136 0.197850 2 S px
124 0.183201 2 S s 3 0.178854 1 Zn s
129 -0.141091 2 S px 142 0.124504 2 S px
123 -0.097557 2 S s 6 -0.081607 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.234432D-01
MO Center= 1.3D+00, 3.2D-15, -6.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533597 2 S pz 144 0.278745 2 S pz
138 0.253992 2 S pz 140 -0.231493 2 S py
131 -0.174694 2 S pz 32 -0.134242 1 Zn dxz
143 -0.120924 2 S py 137 -0.110186 2 S py
128 -0.091095 2 S pz 17 0.081632 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.550594D-01
MO Center= -6.7D-01, -1.0D-14, -3.9D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.350245 2 S px 4 0.331759 1 Zn s
15 0.204557 1 Zn px 142 -0.187150 2 S px
18 0.178071 1 Zn px 136 -0.164605 2 S px
30 -0.140370 1 Zn dxx 3 0.133113 1 Zn s
129 0.114096 2 S px 24 0.107121 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.452446D-01
MO Center= 1.1D+00, 1.6D-14, 1.3D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.440962 2 S py 143 0.360770 2 S py
137 0.207970 2 S py 141 0.191298 2 S pz
144 0.156517 2 S pz 130 -0.150726 2 S py
16 0.114121 1 Zn py 31 -0.106072 1 Zn dxy
19 0.098545 1 Zn py 138 0.090225 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.116401D-01
MO Center= -7.8D-01, -8.9D-14, 2.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.490761 1 Zn pz 17 0.350874 1 Zn pz
20 0.294206 1 Zn pz 25 -0.212906 1 Zn py
141 -0.183649 2 S pz 144 -0.182514 2 S pz
16 -0.152306 1 Zn py 19 -0.127538 1 Zn py
138 -0.084144 2 S pz 153 -0.083393 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.077808D-01
MO Center= -6.0D-01, 6.7D-14, 5.6D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.523769 1 Zn py 16 0.331021 1 Zn py
19 0.277010 1 Zn py 143 -0.267488 2 S py
140 -0.238616 2 S py 26 0.227226 1 Zn pz
17 0.143528 1 Zn pz 20 0.120262 1 Zn pz
144 -0.116051 2 S pz 141 -0.103517 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.361797D-01
MO Center= 1.4D-01, 2.2D-13, -3.4D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.136600 1 Zn s 24 1.072413 1 Zn px
132 -0.842922 2 S s 8 0.415044 1 Zn s
125 -0.393200 2 S s 27 0.376838 1 Zn px
133 0.256976 2 S px 124 -0.239408 2 S s
142 0.144806 2 S px 139 0.118470 2 S px
Vector 28 Occ=0.000000D+00 E=-1.231999D-01
MO Center= -2.2D+00, -1.7D-12, 4.0D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.855806 1 Zn s 132 0.701547 2 S s
4 0.601794 1 Zn s 24 -0.594692 1 Zn px
142 -0.286818 2 S px 5 0.259643 1 Zn s
27 -0.247677 1 Zn px 133 -0.217945 2 S px
30 -0.172651 1 Zn dxx 125 0.156562 2 S s
Vector 29 Occ=0.000000D+00 E=-8.595090D-02
MO Center= -3.9D-01, 7.6D-13, -1.8D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.934676 1 Zn pz 28 -0.406179 1 Zn py
17 -0.240089 1 Zn pz 26 -0.207508 1 Zn pz
135 0.200448 2 S pz 20 -0.195536 1 Zn pz
56 -0.138346 1 Zn dxz 16 0.104419 1 Zn py
25 0.090113 1 Zn py 134 -0.087005 2 S py
Vector 30 Occ=0.000000D+00 E=-8.564677D-02
MO Center= -1.7D-01, -5.1D-14, 3.2D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.835106 1 Zn py 29 0.362940 1 Zn pz
134 0.282358 2 S py 16 -0.279545 1 Zn py
19 -0.226536 1 Zn py 25 -0.135802 1 Zn py
55 -0.122806 1 Zn dxy 135 0.122801 2 S pz
17 -0.121399 1 Zn pz 20 -0.098470 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.454690D-02
MO Center= 2.1D+00, 1.5D-13, 1.9D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.039449 1 Zn s 132 -2.666368 2 S s
24 1.793645 1 Zn px 142 0.957297 2 S px
133 -0.524335 2 S px 8 -0.327618 1 Zn s
27 -0.319626 1 Zn px 59 -0.295400 1 Zn dzz
54 -0.228338 1 Zn dxx 57 -0.224963 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.854559D-02
MO Center= -7.2D-01, -4.1D-12, 1.1D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.829323 2 S s 133 -2.319891 2 S px
24 -1.867555 1 Zn px 7 -1.701162 1 Zn s
27 1.121440 1 Zn px 59 -0.496594 1 Zn dzz
57 -0.403661 1 Zn dyy 8 -0.324883 1 Zn s
54 -0.278578 1 Zn dxx 51 -0.238574 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.661130D-02
MO Center= 3.6D-01, -1.1D-12, -4.8D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.866488 2 S py 143 -0.849515 2 S py
135 0.808387 2 S pz 28 -0.759468 1 Zn py
55 0.407759 1 Zn dxy 144 -0.367919 2 S pz
29 -0.329075 1 Zn pz 25 -0.322216 1 Zn py
140 -0.229675 2 S py 56 0.176715 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424076D-02
MO Center= 6.7D-01, 4.0D-12, -9.2D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.035353 2 S pz 144 -0.995111 2 S pz
134 -0.881755 2 S py 29 -0.655128 1 Zn pz
26 -0.470233 1 Zn pz 143 0.431095 2 S py
56 0.366000 1 Zn dxz 28 0.283701 1 Zn py
25 0.203732 1 Zn py 17 0.188099 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.187860D-02
MO Center= 3.8D-01, 7.9D-13, -1.4D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.029071 2 S s 8 -2.149673 1 Zn s
24 -1.437545 1 Zn px 27 -1.006300 1 Zn px
142 -0.806752 2 S px 133 -0.719123 2 S px
59 -0.694042 1 Zn dzz 125 -0.666186 2 S s
58 0.660014 1 Zn dyz 54 -0.604282 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.910222D-02
MO Center= -6.7D-01, -3.7D-14, 7.9D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210394 1 Zn dyz 57 -0.646827 1 Zn dyy
59 0.646871 1 Zn dzz 155 0.121440 2 S dyz
52 -0.108784 1 Zn dyz 40 -0.105192 1 Zn dyz
34 -0.072768 1 Zn dyz 154 -0.064892 2 S dyy
156 0.064904 2 S dzz 51 0.058144 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.848014D-02
MO Center= -2.5D-01, -8.9D-14, 3.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.929596 2 S s 8 -1.457942 1 Zn s
58 -1.107230 1 Zn dyz 57 -1.047709 1 Zn dyy
24 -0.922321 1 Zn px 54 -0.693949 1 Zn dxx
7 0.684584 1 Zn s 133 -0.644917 2 S px
125 -0.449308 2 S s 27 -0.435184 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439847D-02
MO Center= -1.2D+00, -9.8D-13, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.118942 1 Zn s 132 -6.940628 2 S s
133 3.380534 2 S px 8 -2.656741 1 Zn s
24 2.185612 1 Zn px 59 -1.297505 1 Zn dzz
57 -1.239311 1 Zn dyy 54 -1.187585 1 Zn dxx
125 0.982099 2 S s 27 0.588312 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.550648D-02
MO Center= -6.1D-01, -4.3D-14, -3.7D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892484 1 Zn dxy 56 0.820646 1 Zn dxz
28 0.587043 1 Zn py 143 -0.569325 2 S py
134 -0.314433 2 S py 16 0.262718 1 Zn py
29 0.254522 1 Zn pz 144 -0.246881 2 S pz
152 -0.245190 2 S dxy 25 -0.243698 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.027876D-02
MO Center= -7.0D-01, 1.3D-12, -3.0D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.707086 1 Zn dxz 55 -0.740130 1 Zn dxy
29 0.708572 1 Zn pz 26 -0.548014 1 Zn pz
144 -0.408806 2 S pz 17 0.379578 1 Zn pz
135 -0.369517 2 S pz 28 -0.307290 1 Zn py
20 0.299477 1 Zn pz 153 -0.263371 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.977393D-02
MO Center= -3.1D-01, 3.3D-14, -1.3D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.129110 1 Zn py 26 0.923656 1 Zn pz
28 -0.892474 1 Zn py 55 0.865128 1 Zn dxy
16 -0.833559 1 Zn py 19 -0.671527 1 Zn py
29 -0.387221 1 Zn pz 56 0.375215 1 Zn dxz
17 -0.361555 1 Zn pz 134 -0.322359 2 S py
Vector 42 Occ=0.000000D+00 E= 5.177032D-02
MO Center= -3.3D-01, 1.0D-12, -2.4D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.041491 1 Zn pz 56 1.099896 1 Zn dxz
25 -0.885625 1 Zn py 29 -0.817511 1 Zn pz
17 -0.779103 1 Zn pz 20 -0.628796 1 Zn pz
144 -0.500550 2 S pz 55 -0.477198 1 Zn dxy
28 0.354622 1 Zn py 16 0.338035 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.852786D-02
MO Center= 5.0D-02, -2.9D-13, 4.7D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.901773 2 S s 7 8.770480 1 Zn s
24 6.102299 1 Zn px 133 4.626590 2 S px
54 1.370742 1 Zn dxx 4 1.052311 1 Zn s
15 -1.022536 1 Zn px 18 -0.921178 1 Zn px
27 -0.835682 1 Zn px 5 0.720054 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.211610D-01
MO Center= 1.1D+00, 3.3D-14, -8.7D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.959324 1 Zn s 132 -5.277467 2 S s
24 4.209517 1 Zn px 125 -3.752963 2 S s
142 3.190665 2 S px 57 -2.593002 1 Zn dyy
59 -2.600631 1 Zn dzz 4 -1.571712 1 Zn s
5 -1.555922 1 Zn s 8 -1.167010 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756959D-01
MO Center= -1.1D+00, 1.9D-13, -2.9D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.083977 1 Zn s 54 -6.367745 1 Zn dxx
132 4.744887 2 S s 57 -3.888144 1 Zn dyy
59 -3.903927 1 Zn dzz 24 -2.949196 1 Zn px
8 -2.568391 1 Zn s 142 -2.516429 2 S px
5 -2.060155 1 Zn s 125 2.069306 2 S s
Vector 46 Occ=0.000000D+00 E= 1.861246D-01
MO Center= 1.4D+00, -7.6D-14, -3.2D-14, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.835090 2 S py 134 -2.271911 2 S py
144 1.230399 2 S pz 135 -0.985941 2 S pz
140 -0.983145 2 S py 28 0.510819 1 Zn py
141 -0.426670 2 S pz 29 0.221706 1 Zn pz
152 0.208977 2 S dxy 49 -0.186510 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.109008D-01
MO Center= 1.5D+00, 3.2D-14, -6.8D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695333 2 S pz 135 -2.109970 2 S pz
143 -1.169754 2 S py 134 0.915752 2 S py
141 -0.908992 2 S pz 29 0.448063 1 Zn pz
140 0.394500 2 S py 153 0.327735 2 S dxz
28 -0.194445 1 Zn py 50 -0.156925 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.223719D-01
MO Center= 4.3D-01, -4.7D-15, -2.2D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.193493 1 Zn s 132 -8.233804 2 S s
133 4.238401 2 S px 24 3.943541 1 Zn px
57 -2.610655 1 Zn dyy 59 -2.591512 1 Zn dzz
142 -1.808597 2 S px 125 1.418273 2 S s
8 -1.189292 1 Zn s 139 0.914585 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766143D-01
MO Center= 1.3D+00, -1.4D-15, -6.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075604 2 S dyz 154 -0.574786 2 S dyy
156 0.574764 2 S dzz 58 -0.324014 1 Zn dyz
149 0.206333 2 S dyz 57 0.173194 1 Zn dyy
59 -0.173093 1 Zn dzz 148 -0.110265 2 S dyy
150 0.110257 2 S dzz 84 0.101676 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.891848D-01
MO Center= 1.3D+00, 9.0D-16, -2.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.106551 2 S s 155 1.126078 2 S dyz
156 -0.863046 2 S dzz 124 -0.526673 2 S s
132 -0.426588 2 S s 151 -0.401289 2 S dxx
54 -0.373354 1 Zn dxx 58 -0.326551 1 Zn dyz
24 -0.306211 1 Zn px 149 0.211536 2 S dyz
Vector 51 Occ=0.000000D+00 E= 3.000774D-01
MO Center= 1.2D+00, 9.6D-15, -2.5D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.437670 2 S s 132 -2.659156 2 S s
124 -2.191218 2 S s 7 2.126680 1 Zn s
151 -1.877323 2 S dxx 54 -1.864603 1 Zn dxx
154 -1.446245 2 S dyy 156 -1.224980 2 S dzz
24 -1.007851 1 Zn px 59 -0.811624 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.204949D-01
MO Center= 7.9D-01, -9.8D-15, -6.3D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.614336 1 Zn dxy 152 1.314567 2 S dxy
143 -1.095664 2 S py 49 -0.847805 1 Zn dxy
56 0.700274 1 Zn dxz 153 0.570242 2 S dxz
144 -0.475207 2 S pz 31 0.445279 1 Zn dxy
50 -0.367771 1 Zn dxz 146 0.267077 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.316746D-01
MO Center= 7.7D-01, 7.6D-15, -1.8D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.680995 1 Zn dxz 144 -1.275469 2 S pz
153 1.271482 2 S dxz 50 -0.879275 1 Zn dxz
55 -0.729182 1 Zn dxy 143 0.553338 2 S py
152 -0.551543 2 S dxy 32 0.456801 1 Zn dxz
49 0.381405 1 Zn dxy 135 0.340004 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827941D-01
MO Center= -1.7D-01, -8.7D-16, -2.2D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.830606 2 S s 7 -2.821074 1 Zn s
4 2.571517 1 Zn s 5 2.430889 1 Zn s
57 2.169075 1 Zn dyy 142 -2.040753 2 S px
52 -1.585099 1 Zn dyz 59 1.330586 1 Zn dzz
24 -1.303289 1 Zn px 124 -1.172322 2 S s
Vector 55 Occ=0.000000D+00 E= 4.898180D-01
MO Center= -7.6D-01, 4.7D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876390 1 Zn dyz 58 -1.070341 1 Zn dyz
51 -1.002836 1 Zn dyy 53 1.002734 1 Zn dzz
34 -0.960456 1 Zn dyz 57 0.572221 1 Zn dyy
59 -0.571808 1 Zn dzz 33 0.513221 1 Zn dyy
35 -0.513358 1 Zn dzz 40 0.489215 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.976342D-01
MO Center= 2.2D-01, 1.3D-15, -3.1D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.041984 2 S s 7 -3.615225 1 Zn s
4 3.300219 1 Zn s 5 2.989482 1 Zn s
142 -2.631319 2 S px 59 2.528453 1 Zn dzz
57 1.871004 1 Zn dyy 24 -1.638795 1 Zn px
124 -1.489534 2 S s 132 1.492861 2 S s
Vector 57 Occ=0.000000D+00 E= 5.631480D-01
MO Center= -4.3D-01, 2.7D-15, -1.2D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.553919 1 Zn dxy 55 -1.353949 1 Zn dxy
31 -1.234617 1 Zn dxy 50 1.107745 1 Zn dxz
152 0.785285 2 S dxy 37 0.632086 1 Zn dxy
56 -0.587263 1 Zn dxz 32 -0.535506 1 Zn dxz
153 0.340614 2 S dxz 134 0.315461 2 S py
Vector 58 Occ=0.000000D+00 E= 5.736641D-01
MO Center= -4.0D-01, 5.0D-15, -1.3D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.536375 1 Zn dxz 56 -1.349565 1 Zn dxz
32 -1.211076 1 Zn dxz 49 -1.100143 1 Zn dxy
153 0.786629 2 S dxz 38 0.615399 1 Zn dxz
55 0.585371 1 Zn dxy 31 0.525301 1 Zn dxy
135 0.367829 2 S pz 152 -0.341196 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.226999D-01
MO Center= -7.2D-01, 5.7D-15, -3.6D-14, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.637412 1 Zn s 7 -9.571183 1 Zn s
4 9.011657 1 Zn s 54 7.849218 1 Zn dxx
57 7.213264 1 Zn dyy 59 7.238995 1 Zn dzz
125 -3.271090 2 S s 3 3.088899 1 Zn s
6 1.902823 1 Zn s 33 -1.892204 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.473746D-01
MO Center= -5.3D-01, 1.1D-14, -3.4D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.338816 1 Zn s 132 -5.405834 2 S s
24 3.586923 1 Zn px 133 2.848581 2 S px
125 2.797848 2 S s 48 -2.776465 1 Zn dxx
15 -2.412080 1 Zn px 18 -1.869784 1 Zn px
142 -1.613591 2 S px 80 1.467750 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.696430D-01
MO Center= -7.7D-01, 1.1D-14, 1.7D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.365454 1 Zn fxxy 16 1.319256 1 Zn py
86 -1.243354 1 Zn fyyy 88 -1.242767 1 Zn fyzz
25 -1.068645 1 Zn py 19 0.808835 1 Zn py
13 0.713581 1 Zn py 82 -0.592577 1 Zn fxxz
17 0.572590 1 Zn pz 87 -0.541453 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.733110D-01
MO Center= -7.7D-01, -8.4D-15, 1.9D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.370027 1 Zn fxxz 17 1.323643 1 Zn pz
87 -1.243204 1 Zn fyyz 89 -1.242436 1 Zn fzzz
26 -1.072347 1 Zn pz 20 0.812345 1 Zn pz
14 0.714122 1 Zn pz 81 0.594563 1 Zn fxxy
16 -0.574398 1 Zn py 86 0.539584 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.339374D-01
MO Center= -4.7D-01, 1.6D-15, -4.3D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.001129 1 Zn dxx 4 2.609786 1 Zn s
5 2.335176 1 Zn s 132 -2.022995 2 S s
57 1.500383 1 Zn dyy 59 1.501217 1 Zn dzz
83 -1.159384 1 Zn fxyy 85 -1.158340 1 Zn fxzz
3 0.969486 1 Zn s 80 -0.970422 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.290470D+00
MO Center= 1.3D+00, 9.2D-15, -1.2D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.100264 2 S s 151 -3.838577 2 S dxx
154 -3.656272 2 S dyy 156 -3.663610 2 S dzz
132 -1.826690 2 S s 123 -1.593301 2 S s
142 -1.057192 2 S px 124 1.047945 2 S s
4 1.021282 1 Zn s 54 -1.014478 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369045D+00
MO Center= -7.5D-01, -6.8D-15, -1.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.925460 1 Zn fyyz 88 1.580256 1 Zn fyzz
89 -0.618887 1 Zn fzzz 86 -0.530452 1 Zn fyyy
77 -0.158510 1 Zn fyyz 78 -0.130916 1 Zn fyzz
82 -0.076337 1 Zn fxxz 17 -0.056494 1 Zn pz
67 0.054333 1 Zn fyyz 20 0.052553 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 1.369047D+00
MO Center= -7.5D-01, 6.0D-15, -2.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.883041 1 Zn fyzz 87 -1.575375 1 Zn fyyz
86 -0.661231 1 Zn fyyy 89 0.535955 1 Zn fzzz
78 -0.156866 1 Zn fyzz 77 0.130748 1 Zn fyyz
19 0.064288 1 Zn py 81 0.060571 1 Zn fxxy
68 0.053232 1 Zn fyzz 76 0.052678 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.370501D+00
MO Center= -7.1D-01, 6.3D-15, 2.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.760175 1 Zn fxyz 83 -1.466525 1 Zn fxyy
85 1.466528 1 Zn fxzz 74 -0.226308 1 Zn fxyz
149 -0.130781 2 S dyz 73 0.120239 1 Zn fxyy
75 -0.120243 1 Zn fxzz 64 0.077569 1 Zn fxyz
148 0.069546 2 S dyy 150 -0.069416 2 S dzz
Vector 68 Occ=0.000000D+00 E= 1.370505D+00
MO Center= -7.1D-01, -5.9D-15, 2.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.931669 1 Zn fxyz 83 1.378327 1 Zn fxyy
85 -1.380563 1 Zn fxzz 125 -0.273326 2 S s
74 -0.240373 1 Zn fxyz 149 -0.139910 2 S dyz
73 -0.113802 1 Zn fxyy 75 0.112405 1 Zn fxzz
156 0.110612 2 S dzz 151 0.102088 2 S dxx
Vector 69 Occ=0.000000D+00 E= 1.385188D+00
MO Center= 9.0D-02, -6.3D-15, 1.2D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.741777 1 Zn fxxz 144 -0.972040 2 S pz
141 0.944611 2 S pz 138 -0.922556 2 S pz
81 -0.756240 1 Zn fxxy 89 -0.561823 1 Zn fzzz
135 0.535507 2 S pz 87 -0.517663 1 Zn fyyz
143 0.421885 2 S py 140 -0.409983 2 S py
Vector 70 Occ=0.000000D+00 E= 1.390190D+00
MO Center= 2.2D-02, -3.0D-15, -3.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.796699 1 Zn fxxy 143 -0.895638 2 S py
137 -0.872865 2 S py 140 0.862208 2 S py
82 0.779542 1 Zn fxxz 88 -0.592182 1 Zn fyzz
86 -0.554980 1 Zn fyyy 134 0.494774 2 S py
144 -0.388712 2 S pz 138 -0.378821 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.512010D+00
MO Center= 3.1D-01, -2.2D-15, 4.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.636388 1 Zn s 5 5.991400 1 Zn s
7 -3.565499 1 Zn s 57 3.581849 1 Zn dyy
59 3.578638 1 Zn dzz 3 3.514715 1 Zn s
54 3.276637 1 Zn dxx 48 2.852575 1 Zn dxx
51 2.502716 1 Zn dyy 53 2.505809 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.587976D+00
MO Center= 8.8D-01, 2.0D-16, 1.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.605893 2 S pz 138 -1.379524 2 S pz
82 -1.355545 1 Zn fxxz 144 -1.179481 2 S pz
140 -0.697393 2 S py 135 0.687484 2 S pz
137 0.599099 2 S py 81 0.588673 1 Zn fxxy
143 0.512208 2 S py 87 0.386398 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.600216D+00
MO Center= 9.4D-01, -1.1D-15, 1.3D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.622854 2 S py 137 -1.419502 2 S py
81 -1.290875 1 Zn fxxy 143 -1.184132 2 S py
141 0.704763 2 S pz 134 0.695497 2 S py
138 -0.616441 2 S pz 82 -0.560597 1 Zn fxxz
144 -0.514245 2 S pz 86 0.370632 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.619359D+00
MO Center= -3.6D-01, -8.7D-15, 9.5D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.420648 1 Zn s 5 10.098802 1 Zn s
7 -6.816747 1 Zn s 54 6.646425 1 Zn dxx
57 6.371639 1 Zn dyy 59 6.365250 1 Zn dzz
3 6.132052 1 Zn s 48 4.768002 1 Zn dxx
51 4.674680 1 Zn dyy 53 4.677343 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.893806D+00
MO Center= 5.2D-01, -2.4D-15, 2.3D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.188879 2 S px 48 1.707384 1 Zn dxx
83 -1.582101 1 Zn fxyy 85 -1.578998 1 Zn fxzz
4 1.520153 1 Zn s 151 -1.178150 2 S dxx
136 -1.118289 2 S px 15 1.013549 1 Zn px
3 0.852417 1 Zn s 124 0.817851 2 S s
Vector 76 Occ=0.000000D+00 E= 1.967284D+00
MO Center= 1.4D+00, -1.2D-15, -1.4D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401192 2 S dyz 155 -0.862551 2 S dyz
150 -0.722193 2 S dzz 148 0.587660 2 S dyy
154 -0.491403 2 S dyy 84 0.347574 1 Zn fxyz
156 0.314921 2 S dzz 125 0.215247 2 S s
85 -0.198353 1 Zn fxzz 124 0.151907 2 S s
Vector 77 Occ=0.000000D+00 E= 1.983320D+00
MO Center= 1.4D+00, 6.2D-16, -3.4D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.310092 2 S dyz 155 -0.809240 2 S dyz
148 -0.700705 2 S dyy 150 0.700744 2 S dzz
154 0.432798 2 S dyy 156 -0.432874 2 S dzz
84 0.321859 1 Zn fxyz 83 -0.172196 1 Zn fxyy
85 0.172101 1 Zn fxzz 58 0.089281 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.089913D+00
MO Center= 1.3D+00, 1.2D-15, -4.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.729878 2 S dxz 153 -1.455775 2 S dxz
146 -0.750817 2 S dxy 82 -0.688107 1 Zn fxxz
50 -0.643274 1 Zn dxz 38 -0.632449 1 Zn dxz
152 0.631848 2 S dxy 32 0.580947 1 Zn dxz
81 0.298647 1 Zn fxxy 87 0.286656 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.105849D+00
MO Center= 1.2D+00, 3.8D-15, -1.8D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.708854 2 S dxy 152 -1.444862 2 S dxy
37 -1.041199 1 Zn dxy 31 0.923427 1 Zn dxy
49 -0.848358 1 Zn dxy 147 0.741704 2 S dxz
81 -0.670777 1 Zn fxxy 153 -0.627120 2 S dxz
38 -0.451743 1 Zn dxz 32 0.400654 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.110918D+00
MO Center= -7.5D-01, -1.5D-15, -1.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.338125 1 Zn dyz 34 -2.788207 1 Zn dyz
41 -1.730777 1 Zn dzz 39 1.679692 1 Zn dyy
52 1.635626 1 Zn dyz 35 1.442977 1 Zn dzz
33 -1.405664 1 Zn dyy 109 1.093369 1 Zn gxxyz
116 1.094493 1 Zn gyyyz 118 1.095056 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.110933D+00
MO Center= -7.5D-01, -1.9D-15, 4.8D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.410955 1 Zn dyz 34 -2.849135 1 Zn dyz
39 -1.670467 1 Zn dyy 41 1.668228 1 Zn dzz
52 1.671772 1 Zn dyz 33 1.395206 1 Zn dyy
35 -1.393578 1 Zn dzz 109 1.117181 1 Zn gxxyz
116 1.118700 1 Zn gyyyz 118 1.118688 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.155841D+00
MO Center= -6.6D-01, -8.9D-16, 3.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.367935 1 Zn dxy 31 -3.670136 1 Zn dxy
49 2.273904 1 Zn dxy 38 1.894288 1 Zn dxz
32 -1.591666 1 Zn dxz 106 1.422449 1 Zn gxxxy
111 1.424126 1 Zn gxyyy 113 1.424589 1 Zn gxyzz
43 -1.318772 1 Zn dxy 50 0.986148 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.160405D+00
MO Center= -7.3D-01, -1.6D-15, 1.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.445378 1 Zn dxz 32 -3.740966 1 Zn dxz
50 2.348933 1 Zn dxz 37 -1.927869 1 Zn dxy
31 1.622379 1 Zn dxy 107 1.444997 1 Zn gxxxz
112 1.450087 1 Zn gxyyz 114 1.450564 1 Zn gxzzz
44 -1.342307 1 Zn dxz 49 -1.018681 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.225820D+00
MO Center= -4.7D-01, -4.5D-16, 1.8D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.875626 1 Zn dxx 132 2.590708 2 S s
7 -2.461465 1 Zn s 36 2.285256 1 Zn dxx
139 2.073664 2 S px 4 -2.057963 1 Zn s
30 -1.812809 1 Zn dxx 24 -1.785995 1 Zn px
15 1.654962 1 Zn px 125 -1.641793 2 S s
Vector 85 Occ=0.000000D+00 E= 2.384619D+00
MO Center= 6.0D-01, 7.8D-16, -2.8D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.352219 2 S s 7 2.318710 1 Zn s
132 -1.898963 2 S s 30 1.746205 1 Zn dxx
36 -1.750773 1 Zn dxx 4 -1.728984 1 Zn s
139 1.217569 2 S px 124 1.210112 2 S s
24 1.189832 1 Zn px 151 -1.086193 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.598277D+00
MO Center= 1.4D+00, -2.8D-16, 5.0D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.687504 2 S s 125 7.405969 2 S s
151 -3.479836 2 S dxx 154 -3.416975 2 S dyy
156 -3.427342 2 S dzz 123 -3.018505 2 S s
148 -2.819602 2 S dyy 145 -2.803088 2 S dxx
150 -2.803202 2 S dzz 7 1.468670 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772571D+00
MO Center= -7.5D-01, -5.2D-16, -7.7D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351887 1 Zn fxxy 76 1.322383 1 Zn fyyy
78 1.321939 1 Zn fyzz 13 -1.174750 1 Zn py
81 -0.801849 1 Zn fxxy 86 -0.805166 1 Zn fyyy
88 -0.805060 1 Zn fyzz 72 0.586754 1 Zn fxxz
77 0.574818 1 Zn fyyz 79 0.573593 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.773538D+00
MO Center= -7.5D-01, -3.4D-15, 7.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353146 1 Zn fxxz 77 1.322988 1 Zn fyyz
79 1.322677 1 Zn fzzz 14 -1.175733 1 Zn pz
82 -0.801466 1 Zn fxxz 87 -0.805013 1 Zn fyyz
89 -0.804898 1 Zn fzzz 71 -0.587300 1 Zn fxxy
76 -0.574335 1 Zn fyyy 78 -0.573439 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.897306D+00
MO Center= -6.3D-01, -2.1D-16, 9.8D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.544410 1 Zn fxyy 75 1.545161 1 Zn fxzz
70 1.361772 1 Zn fxxx 12 -1.279133 1 Zn px
4 1.250138 1 Zn s 80 -1.031763 1 Zn fxxx
124 0.979213 2 S s 7 -0.960464 1 Zn s
3 0.824047 1 Zn s 83 -0.827057 1 Zn fxyy
Vector 90 Occ=0.000000D+00 E= 4.163315D+00
MO Center= -8.1D-01, -1.9D-14, 3.8D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.421655 1 Zn s 3 14.470513 1 Zn s
48 11.085377 1 Zn dxx 51 10.985628 1 Zn dyy
53 10.989342 1 Zn dzz 6 -10.694066 1 Zn s
5 9.038058 1 Zn s 57 5.913063 1 Zn dyy
59 5.910060 1 Zn dzz 54 5.867867 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.700002D+00
MO Center= -7.5D-01, -1.6D-17, -2.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.826242 1 Zn fyyz 87 -1.528756 1 Zn fyyz
79 -0.940764 1 Zn fzzz 89 0.512860 1 Zn fzzz
78 -0.285453 1 Zn fyzz 88 0.153865 1 Zn fyzz
67 0.146775 1 Zn fyyz 76 0.096189 1 Zn fyyy
86 -0.052975 1 Zn fyyy 69 -0.048983 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700003D+00
MO Center= -7.5D-01, -2.2D-16, -4.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.824909 1 Zn fyzz 88 -1.527251 1 Zn fyzz
76 -0.942098 1 Zn fyyy 86 0.514365 1 Zn fyyy
77 0.287202 1 Zn fyyz 87 -0.155839 1 Zn fyyz
68 0.146772 1 Zn fyzz 79 -0.094440 1 Zn fzzz
89 0.051000 1 Zn fzzz 66 -0.048987 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704414D+00
MO Center= -7.5D-01, -1.4D-17, -1.9D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.472067 1 Zn fxyz 84 -1.893057 1 Zn fxyz
73 1.541220 1 Zn fxyy 75 -1.538078 1 Zn fxzz
83 -0.841650 1 Zn fxyy 85 0.837256 1 Zn fxzz
64 0.180324 1 Zn fxyz 63 0.080008 1 Zn fxyy
65 -0.079918 1 Zn fxzz 155 0.062193 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704456D+00
MO Center= -7.5D-01, -5.6D-17, 6.4D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.079303 1 Zn fxyz 73 -1.736077 1 Zn fxyy
75 1.735995 1 Zn fxzz 84 -1.678994 1 Zn fxyz
83 0.946631 1 Zn fxyy 85 -0.946515 1 Zn fxzz
64 0.159926 1 Zn fxyz 63 -0.090164 1 Zn fxyy
65 0.090162 1 Zn fxzz 155 0.055389 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.773397D+00
MO Center= -7.2D-01, -1.0D-16, -4.9D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.714234 1 Zn fxxy 81 -1.564695 1 Zn fxxy
72 1.177102 1 Zn fxxz 76 -0.688856 1 Zn fyyy
78 -0.691865 1 Zn fyzz 82 -0.678564 1 Zn fxxz
86 0.448526 1 Zn fyyy 88 0.450166 1 Zn fyzz
79 -0.301145 1 Zn fzzz 77 -0.292832 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.774099D+00
MO Center= -7.2D-01, 1.2D-16, -6.6D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713977 1 Zn fxxz 82 -1.563735 1 Zn fxxz
71 -1.176989 1 Zn fxxy 77 -0.687631 1 Zn fyyz
79 -0.690538 1 Zn fzzz 81 0.678164 1 Zn fxxy
87 0.447806 1 Zn fyyz 89 0.449392 1 Zn fzzz
78 0.305352 1 Zn fyzz 76 0.297090 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.985607D+00
MO Center= -6.7D-01, -6.4D-17, -2.2D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.718903 1 Zn fxyy 75 1.722395 1 Zn fxzz
83 -1.612580 1 Zn fxyy 85 -1.614569 1 Zn fxzz
48 1.416752 1 Zn dxx 70 -1.405903 1 Zn fxxx
125 -1.285531 2 S s 139 0.930706 2 S px
15 0.790686 1 Zn px 80 0.764253 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.008678D+00
MO Center= -7.5D-01, 4.5D-17, 7.5D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.721192 1 Zn dyz 40 -2.729026 1 Zn dyz
109 -2.407246 1 Zn gxxyz 116 -2.405839 1 Zn gyyyz
118 -2.405897 1 Zn gyzzz 33 -1.845733 1 Zn dyy
35 1.844773 1 Zn dzz 39 1.353872 1 Zn dyy
41 -1.352651 1 Zn dzz 108 1.194361 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.008700D+00
MO Center= -7.5D-01, 1.6D-16, 8.2D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.690441 1 Zn dyz 40 -2.706472 1 Zn dyz
109 -2.387410 1 Zn gxxyz 116 -2.386974 1 Zn gyyyz
118 -2.384994 1 Zn gyzzz 35 -1.874291 1 Zn dzz
33 1.846840 1 Zn dyy 41 1.381279 1 Zn dzz
39 -1.347701 1 Zn dyy 110 1.221396 1 Zn gxxzz
Vector 100 Occ=0.000000D+00 E= 6.039425D+00
MO Center= -7.6D-01, -3.6D-17, -7.5D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.924684 1 Zn dxy 37 -3.641954 1 Zn dxy
111 -3.164501 1 Zn gxyyy 113 -3.164322 1 Zn gxyzz
106 -3.128882 1 Zn gxxxy 32 2.136347 1 Zn dxz
38 -1.579894 1 Zn dxz 43 1.525394 1 Zn dxy
112 -1.373144 1 Zn gxyyz 114 -1.372623 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040718D+00
MO Center= -7.6D-01, 1.6D-16, -6.7D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.927408 1 Zn dxz 38 -3.645453 1 Zn dxz
112 -3.165646 1 Zn gxyyz 114 -3.165477 1 Zn gxzzz
107 -3.129663 1 Zn gxxxz 31 -2.137528 1 Zn dxy
37 1.581411 1 Zn dxy 44 1.526751 1 Zn dxz
111 1.373329 1 Zn gxyyy 113 1.372873 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119622D+00
MO Center= -8.0D-01, 4.8D-16, 2.9D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.280677 1 Zn dxx 36 -2.488453 1 Zn dxx
105 -2.047654 1 Zn gxxxx 117 2.018594 1 Zn gyyzz
33 -1.682113 1 Zn dyy 35 -1.665335 1 Zn dzz
7 1.648095 1 Zn s 132 -1.572819 2 S s
39 1.262348 1 Zn dyy 41 1.249810 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.110869D+00
MO Center= -7.5D-01, 2.2D-16, -6.7D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.540475 1 Zn gxxyz 108 2.514149 1 Zn gxxyy
110 -2.379946 1 Zn gxxzz 116 -1.066011 1 Zn gyyyz
94 -0.875991 1 Zn gxxyz 118 -0.780568 1 Zn gyzzz
115 -0.421744 1 Zn gyyyy 93 -0.407064 1 Zn gxxyy
119 0.393834 1 Zn gzzzz 95 0.366730 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.110890D+00
MO Center= -7.5D-01, 4.2D-16, -4.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.895316 1 Zn gxxyz 108 -2.777448 1 Zn gxxyy
110 2.765319 1 Zn gxxzz 118 -0.829433 1 Zn gyzzz
116 -0.802114 1 Zn gyyyz 94 -0.773984 1 Zn gxxyz
115 0.496289 1 Zn gyyyy 95 -0.439482 1 Zn gxxzz
93 0.436866 1 Zn gxxyy 119 -0.427374 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.111797D+00
MO Center= -7.5D-01, -2.3D-16, 1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.491075 1 Zn gxyyz 113 -2.391467 1 Zn gxyzz
114 -2.094942 1 Zn gxzzz 97 -1.026325 1 Zn gxyyz
111 0.965604 1 Zn gxyyy 98 0.377811 1 Zn gxyzz
99 0.331091 1 Zn gxzzz 106 -0.172497 1 Zn gxxxy
96 -0.152929 1 Zn gxyyy 107 -0.070406 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.111799D+00
MO Center= -7.5D-01, -3.0D-16, 1.2D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.404612 1 Zn gxyzz 112 2.618288 1 Zn gxyyz
111 -2.186228 1 Zn gxyyy 98 -1.012471 1 Zn gxyzz
114 -0.740286 1 Zn gxzzz 97 -0.414137 1 Zn gxyyz
96 0.345709 1 Zn gxyyy 107 -0.135637 1 Zn gxxxz
99 0.116841 1 Zn gxzzz 106 0.052578 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.113795D+00
MO Center= -7.5D-01, -7.2D-17, 4.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.989135 1 Zn gyyzz 119 -0.784103 1 Zn gzzzz
115 -0.747480 1 Zn gyyyy 102 -0.730506 1 Zn gyyzz
4 -0.529783 1 Zn s 109 0.250530 1 Zn gxxyz
48 -0.201629 1 Zn dxx 110 0.201676 1 Zn gxxzz
51 -0.200415 1 Zn dyy 53 -0.200797 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.113831D+00
MO Center= -7.5D-01, 1.3D-16, -2.3D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.298527 1 Zn gyzzz 116 3.222634 1 Zn gyyyz
103 0.520968 1 Zn gyzzz 101 -0.509304 1 Zn gyyyz
109 0.222653 1 Zn gxxyz 108 0.121139 1 Zn gxxyy
110 -0.114470 1 Zn gxxzz 94 -0.035408 1 Zn gxxyz
Vector 109 Occ=0.000000D+00 E= 7.116072D+00
MO Center= -7.5D-01, 8.0D-17, 7.4D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.227572 1 Zn gxxxy 113 -2.490415 1 Zn gxyzz
111 -2.326726 1 Zn gxyyy 107 1.399727 1 Zn gxxxz
114 -1.141768 1 Zn gxzzz 112 -0.681887 1 Zn gxyyz
91 -0.503369 1 Zn gxxxy 98 0.399209 1 Zn gxyzz
96 0.373294 1 Zn gxyyy 92 -0.218300 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117461D+00
MO Center= -7.5D-01, -1.4D-16, 3.3D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.229230 1 Zn gxxxz 114 -2.401246 1 Zn gxzzz
112 -2.272441 1 Zn gxyyz 106 -1.400471 1 Zn gxxxy
113 1.296310 1 Zn gxyzz 111 0.937790 1 Zn gxyyy
92 -0.503709 1 Zn gxxxz 99 0.385008 1 Zn gxzzz
97 0.364609 1 Zn gxyyz 91 0.218452 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.142116D+00
MO Center= -7.5D-01, -7.6D-17, 2.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.279414 1 Zn gxxzz 108 3.146511 1 Zn gxxyy
105 -1.207771 1 Zn gxxxx 117 -0.804837 1 Zn gyyzz
95 -0.535794 1 Zn gxxzz 93 -0.514560 1 Zn gxxyy
119 -0.417393 1 Zn gzzzz 48 -0.401211 1 Zn dxx
115 -0.394267 1 Zn gyyyy 3 0.305942 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.852757D+00
MO Center= -7.8D-01, -1.3D-14, 8.5D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.757592 1 Zn s 3 26.580430 1 Zn s
6 -24.037155 1 Zn s 48 19.582427 1 Zn dxx
51 19.437845 1 Zn dyy 53 19.441757 1 Zn dzz
108 -17.280625 1 Zn gxxyy 110 -17.272029 1 Zn gxxzz
117 -17.269215 1 Zn gyyzz 39 -11.729737 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.210085D+01
MO Center= 1.4D+00, -2.8D-17, 1.0D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.039342 2 S s 125 3.354848 2 S s
122 -3.192278 2 S s 145 -2.354923 2 S dxx
148 -2.352687 2 S dyy 150 -2.347268 2 S dzz
123 1.839030 2 S s 154 -1.666305 2 S dyy
156 -1.668763 2 S dzz 151 -1.631111 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553543D+01
MO Center= -7.8D-01, 5.7D-16, -6.2D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.276963 1 Zn pz 23 11.287009 1 Zn pz
72 -9.178821 1 Zn fxxz 77 -9.161446 1 Zn fyyz
79 -9.161647 1 Zn fzzz 17 6.850575 1 Zn pz
82 -6.003217 1 Zn fxxz 87 -6.010052 1 Zn fyyz
89 -6.009982 1 Zn fzzz 13 -5.667787 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553560D+01
MO Center= -7.8D-01, -5.4D-14, -1.3D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.268811 1 Zn py 22 11.280256 1 Zn py
71 -9.172432 1 Zn fxxy 76 -9.156284 1 Zn fyyy
78 -9.156473 1 Zn fyzz 16 6.846291 1 Zn py
81 -5.999722 1 Zn fxxy 86 -6.006201 1 Zn fyyy
88 -6.006133 1 Zn fyzz 14 5.664193 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558774D+01
MO Center= -7.5D-01, 3.3D-15, -7.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.188179 1 Zn gxxyz 116 2.187582 1 Zn gyyyz
118 2.187565 1 Zn gyzzz 40 2.028118 1 Zn dyz
94 -1.454935 1 Zn gxxyz 101 -1.452887 1 Zn gyyyz
103 -1.452861 1 Zn gyzzz 34 -1.022115 1 Zn dyz
108 -0.950195 1 Zn gxxyy 110 0.946134 1 Zn gxxzz
Vector 117 Occ=0.000000D+00 E= 1.558775D+01
MO Center= -7.5D-01, 1.3D-14, 8.4D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.896244 1 Zn gxxyz 116 1.895931 1 Zn gyyyz
118 1.895502 1 Zn gyzzz 40 1.757531 1 Zn dyz
94 -1.260825 1 Zn gxxyz 101 -1.259369 1 Zn gyyyz
103 -1.258703 1 Zn gyzzz 110 -1.113287 1 Zn gxxzz
119 -1.102899 1 Zn gzzzz 115 1.084606 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560489D+01
MO Center= -7.3D-01, -7.7D-14, 2.1D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.329305 1 Zn px 21 12.232027 1 Zn px
73 -10.049999 1 Zn fxyy 75 -10.051156 1 Zn fxzz
70 -9.850792 1 Zn fxxx 15 7.367598 1 Zn px
80 -6.443436 1 Zn fxxx 83 -6.405900 1 Zn fxyy
85 -6.405503 1 Zn fxzz 18 5.041581 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560746D+01
MO Center= -7.0D-01, -1.8D-14, -9.6D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.597488 1 Zn gxxxy 111 2.596204 1 Zn gxyyy
113 2.596088 1 Zn gxyzz 37 2.445084 1 Zn dxy
91 -1.708677 1 Zn gxxxy 96 -1.713443 1 Zn gxyyy
98 -1.713279 1 Zn gxyzz 107 1.295190 1 Zn gxxxz
112 1.294811 1 Zn gxyyz 114 1.294422 1 Zn gxzzz
Vector 120 Occ=0.000000D+00 E= 1.560746D+01
MO Center= -7.1D-01, 9.7D-14, -2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.599992 1 Zn gxxxz 112 2.598514 1 Zn gxyyz
114 2.598397 1 Zn gxzzz 38 2.446990 1 Zn dxz
92 -1.709599 1 Zn gxxxz 97 -1.714415 1 Zn gxyyz
99 -1.714250 1 Zn gxzzz 106 -1.296122 1 Zn gxxxy
111 -1.295455 1 Zn gxyyy 113 -1.295064 1 Zn gxyzz
Vector 121 Occ=0.000000D+00 E= 1.565768D+01
MO Center= -7.1D-01, 2.4D-15, -1.8D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.741867 1 Zn gxxxx 36 1.648746 1 Zn dxx
117 -1.614595 1 Zn gyyzz 90 -1.099108 1 Zn gxxxx
102 1.104511 1 Zn gyyzz 108 0.935111 1 Zn gxxyy
110 0.934203 1 Zn gxxzz 30 -0.926893 1 Zn dxx
39 -0.830784 1 Zn dyy 41 -0.831255 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573550D+01
MO Center= -7.5D-01, 4.5D-16, 1.0D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.509675 1 Zn fyyz 77 -1.435021 1 Zn fyyz
69 -0.833654 1 Zn fzzz 68 -0.713309 1 Zn fyzz
87 0.579754 1 Zn fyyz 79 0.473945 1 Zn fzzz
78 0.403559 1 Zn fyzz 66 0.243423 1 Zn fyyy
89 -0.195503 1 Zn fzzz 88 -0.167301 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573550D+01
MO Center= -7.5D-01, 4.8D-16, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.505357 1 Zn fyzz 78 -1.428758 1 Zn fyzz
66 -0.837974 1 Zn fyyy 67 0.721741 1 Zn fyyz
88 0.580973 1 Zn fyzz 76 0.480209 1 Zn fyyy
77 -0.415817 1 Zn fyyz 69 -0.234993 1 Zn fzzz
86 -0.194284 1 Zn fyyy 87 0.164902 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.573988D+01
MO Center= -7.5D-01, 2.7D-16, 4.0D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.283532 1 Zn fxyz 74 -1.876926 1 Zn fxyz
63 1.359406 1 Zn fxyy 65 -1.353028 1 Zn fxzz
73 -0.777910 1 Zn fxyy 75 0.772565 1 Zn fxzz
84 0.765632 1 Zn fxyz 83 0.317175 1 Zn fxyy
85 -0.315292 1 Zn fxzz 108 -0.077159 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573989D+01
MO Center= -7.5D-01, 4.8D-16, 2.0D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.712583 1 Zn fxyz 63 -1.642031 1 Zn fxyy
65 1.641640 1 Zn fxzz 74 -1.550566 1 Zn fxyz
73 0.938648 1 Zn fxyy 75 -0.938363 1 Zn fxzz
84 0.632509 1 Zn fxyz 83 -0.382908 1 Zn fxyy
85 0.382765 1 Zn fxzz 116 -0.025010 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575945D+01
MO Center= -7.6D-01, 2.9D-14, 1.5D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.593966 1 Zn gyyzz 108 7.534783 1 Zn gxxyy
110 7.530003 1 Zn gxxzz 6 7.047630 1 Zn s
4 -4.398063 1 Zn s 33 -4.010658 1 Zn dyy
35 -4.008106 1 Zn dzz 30 -3.976508 1 Zn dxx
115 3.799617 1 Zn gyyyy 119 3.794986 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577611D+01
MO Center= -7.6D-01, 6.1D-16, 3.1D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473514 1 Zn fxxy 71 -1.281264 1 Zn fxxy
62 1.073087 1 Zn fxxz 81 0.714767 1 Zn fxxy
68 -0.614727 1 Zn fyzz 66 -0.606187 1 Zn fyyy
72 -0.555855 1 Zn fxxz 78 0.517858 1 Zn fyzz
76 0.512986 1 Zn fyyy 82 0.310078 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577668D+01
MO Center= -7.6D-01, -3.1D-16, 7.9D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.473835 1 Zn fxxz 72 -1.280335 1 Zn fxxz
61 -1.073226 1 Zn fxxy 82 0.715350 1 Zn fxxz
69 -0.610353 1 Zn fzzz 67 -0.601993 1 Zn fyyz
71 0.555446 1 Zn fxxy 79 0.516478 1 Zn fzzz
77 0.511710 1 Zn fyyz 81 -0.310351 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590302D+01
MO Center= -7.9D-01, -8.4D-17, 4.6D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.177275 1 Zn px 70 -2.113092 1 Zn fxxx
21 1.706258 1 Zn px 63 -1.682287 1 Zn fxyy
65 -1.689258 1 Zn fxzz 83 -1.572326 1 Zn fxyy
85 -1.573951 1 Zn fxzz 15 1.364037 1 Zn px
60 1.003125 1 Zn fxxx 18 0.922971 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726742D+01
MO Center= 1.4D+00, 5.6D-17, -8.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.262131 2 S pz 128 -1.111770 2 S pz
138 -0.868409 2 S pz 130 -0.547563 2 S py
141 0.539362 2 S pz 127 0.482330 2 S py
137 0.376750 2 S py 144 -0.367007 2 S pz
140 -0.233996 2 S py 135 0.215703 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728913D+01
MO Center= 1.4D+00, -3.7D-17, 5.1D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261616 2 S py 127 -1.112075 2 S py
137 -0.869021 2 S py 131 0.547339 2 S pz
140 0.539912 2 S py 128 -0.482463 2 S pz
138 -0.377016 2 S pz 143 -0.367426 2 S py
141 0.234236 2 S pz 134 0.216150 2 S py
Vector 132 Occ=0.000000D+00 E= 1.747334D+01
MO Center= 1.4D+00, -2.3D-17, -1.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398855 2 S px 126 -1.213560 2 S px
136 -1.073460 2 S px 139 0.928023 2 S px
12 0.820640 1 Zn px 15 0.616047 1 Zn px
21 0.566750 1 Zn px 70 -0.550864 1 Zn fxxx
83 -0.488338 1 Zn fxyy 85 -0.488206 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943850D+01
MO Center= -7.5D-01, 3.3D-15, -7.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.424804 1 Zn gxxyz 101 -3.521652 1 Zn gyyyz
109 -2.394192 1 Zn gxxyz 93 2.066050 1 Zn gxxyy
103 2.046998 1 Zn gyzzz 95 -1.903844 1 Zn gxxzz
116 1.906416 1 Zn gyyyz 108 -1.119620 1 Zn gxxyy
118 -1.107590 1 Zn gyzzz 110 1.028428 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943851D+01
MO Center= -7.5D-01, 5.6D-15, -1.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -4.263014 1 Zn gyyzz 94 3.878613 1 Zn gxxyz
117 2.296396 1 Zn gyyzz 93 -2.163352 1 Zn gxxyy
95 2.157809 1 Zn gxxzz 109 -2.098664 1 Zn gxxyz
110 -1.178502 1 Zn gxxzz 108 1.159619 1 Zn gxxyy
100 1.069612 1 Zn gyyyy 103 -0.895430 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943856D+01
MO Center= -7.5D-01, -5.4D-15, 1.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.640810 1 Zn gxyyz 112 -4.134800 1 Zn gxyyz
98 -2.721569 1 Zn gxyzz 99 -2.424111 1 Zn gxzzz
113 1.473153 1 Zn gxyzz 114 1.311980 1 Zn gxzzz
96 1.210235 1 Zn gxyyy 111 -0.654600 1 Zn gxyyy
91 -0.303925 1 Zn gxxxy 106 0.165139 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943856D+01
MO Center= -7.5D-01, -3.1D-15, 7.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.484813 1 Zn gxyzz 113 -4.050618 1 Zn gxyzz
97 3.136180 1 Zn gxyyz 96 -2.591544 1 Zn gxyyy
112 -1.696924 1 Zn gxyyz 111 1.402349 1 Zn gxyyy
99 -0.799441 1 Zn gxzzz 114 0.432894 1 Zn gxzzz
92 -0.246712 1 Zn gxxxz 107 0.134053 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943891D+01
MO Center= -7.5D-01, -4.0D-16, -1.2D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.698702 1 Zn gxxyz 103 -3.396399 1 Zn gyzzz
109 -2.542108 1 Zn gxxyz 93 2.212514 1 Zn gxxyy
95 -2.036983 1 Zn gxxzz 101 1.830238 1 Zn gyyyz
118 1.838858 1 Zn gyzzz 108 -1.196980 1 Zn gxxyy
110 1.102099 1 Zn gxxzz 116 -0.989988 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943892D+01
MO Center= -7.5D-01, -9.2D-17, -2.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.336832 1 Zn gxxyz 102 3.829229 1 Zn gyyzz
93 -2.399563 1 Zn gxxyy 95 2.398618 1 Zn gxxzz
109 -2.346334 1 Zn gxxyz 117 -2.062653 1 Zn gyyzz
108 1.308079 1 Zn gxxyy 110 -1.287858 1 Zn gxxzz
104 -1.036710 1 Zn gzzzz 101 -0.936235 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944214D+01
MO Center= -7.5D-01, -2.3D-17, 5.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.751589 1 Zn gxxxy 98 -3.025783 1 Zn gxyzz
96 -2.733384 1 Zn gxyyy 106 -2.037105 1 Zn gxxxy
92 1.626847 1 Zn gxxxz 113 1.633890 1 Zn gxyzz
111 1.475686 1 Zn gxyyy 99 -1.420935 1 Zn gxzzz
107 -0.883374 1 Zn gxxxz 114 0.767405 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944304D+01
MO Center= -7.5D-01, -4.4D-17, 6.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.755889 1 Zn gxxxz 99 -2.868331 1 Zn gxzzz
97 -2.633153 1 Zn gxyyz 107 -2.039326 1 Zn gxxxz
98 1.712890 1 Zn gxyzz 91 -1.628674 1 Zn gxxxy
114 1.548813 1 Zn gxzzz 112 1.421574 1 Zn gxyyz
96 1.053443 1 Zn gxyyy 113 -0.925409 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945804D+01
MO Center= -7.5D-01, -1.5D-17, 2.9D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.969271 1 Zn gxxzz 93 3.785991 1 Zn gxxyy
110 -2.155912 1 Zn gxxzz 108 -2.056864 1 Zn gxxyy
90 -1.304306 1 Zn gxxxx 102 -0.974198 1 Zn gyyzz
105 0.722223 1 Zn gxxxx 117 0.509178 1 Zn gyyzz
104 -0.503016 1 Zn gzzzz 100 -0.472422 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491701D+01
MO Center= -7.5D-01, -9.6D-16, -5.1D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.193108 1 Zn py 14 3.921770 1 Zn pz
71 -3.701513 1 Zn fxxy 76 -3.703908 1 Zn fyyy
78 -3.703894 1 Zn fyzz 61 -3.441078 1 Zn fxxy
66 -3.440021 1 Zn fyyy 68 -3.440042 1 Zn fyzz
22 2.647717 1 Zn py 10 1.615606 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491704D+01
MO Center= -7.5D-01, -3.6D-17, 1.9D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.192766 1 Zn pz 13 -3.921618 1 Zn py
72 -3.701284 1 Zn fxxz 77 -3.703676 1 Zn fyyz
79 -3.703624 1 Zn fzzz 62 -3.441023 1 Zn fxxz
67 -3.439994 1 Zn fyyz 69 -3.440028 1 Zn fzzz
23 2.647443 1 Zn pz 11 1.615584 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501261D+01
MO Center= -7.5D-01, -3.7D-16, -1.6D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.126862 1 Zn px 70 -4.134936 1 Zn fxxx
73 -4.097559 1 Zn fxyy 75 -4.097483 1 Zn fxzz
60 -3.746266 1 Zn fxxx 63 -3.758369 1 Zn fxyy
65 -3.758420 1 Zn fxzz 21 2.975349 1 Zn px
15 1.797120 1 Zn px 9 1.766804 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150397D+01
MO Center= -7.5D-01, -2.8D-16, 8.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.916438 1 Zn dyz 34 -16.676604 1 Zn dyz
94 14.147756 1 Zn gxxyz 101 14.148169 1 Zn gyyyz
103 14.148193 1 Zn gyzzz 109 10.489410 1 Zn gxxyz
116 10.489246 1 Zn gyyyz 118 10.489213 1 Zn gyzzz
40 -9.259260 1 Zn dyz 47 2.756141 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150397D+01
MO Center= -7.5D-01, 4.0D-16, 4.4D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.978390 1 Zn dyy 47 -10.938019 1 Zn dzz
33 -8.352512 1 Zn dyy 35 8.324071 1 Zn dzz
93 7.058744 1 Zn gxxyy 95 -7.088994 1 Zn gxxzz
100 7.086684 1 Zn gyyyy 104 -7.061478 1 Zn gzzzz
46 5.485994 1 Zn dyz 108 5.232176 1 Zn gxxyy
Vector 147 Occ=0.000000D+00 E= 4.151340D+01
MO Center= -7.5D-01, -8.9D-17, -3.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.730894 1 Zn dxy 31 -15.804658 1 Zn dxy
91 13.385014 1 Zn gxxxy 96 13.387286 1 Zn gxyyy
98 13.387302 1 Zn gxyzz 106 9.939338 1 Zn gxxxy
111 9.936645 1 Zn gxyyy 113 9.936629 1 Zn gxyzz
44 8.968917 1 Zn dxz 37 -8.737135 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151396D+01
MO Center= -7.5D-01, 6.8D-16, -1.5D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.730846 1 Zn dxz 32 -15.804780 1 Zn dxz
92 13.385030 1 Zn gxxxz 97 13.387353 1 Zn gxyyz
99 13.387368 1 Zn gxzzz 107 9.939387 1 Zn gxxxz
112 9.936619 1 Zn gxyyz 114 9.936605 1 Zn gxzzz
43 -8.968896 1 Zn dxy 38 -8.737084 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153580D+01
MO Center= -7.5D-01, -6.8D-17, 1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.040287 1 Zn dxx 30 -9.973632 1 Zn dxx
90 8.417316 1 Zn gxxxx 102 -8.429604 1 Zn gyyzz
47 -6.539287 1 Zn dzz 45 -6.480648 1 Zn dyy
105 6.269116 1 Zn gxxxx 117 -6.281852 1 Zn gyyzz
36 -5.472333 1 Zn dxx 35 5.025227 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650860D+01
MO Center= -7.5D-01, -1.1D-14, -4.3D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.115952 1 Zn gxxyy 110 28.115084 1 Zn gxxzz
117 28.118064 1 Zn gyyzz 30 -21.382900 1 Zn dxx
33 -21.390775 1 Zn dyy 35 -21.389482 1 Zn dzz
93 20.717660 1 Zn gxxyy 95 20.716947 1 Zn gxxzz
102 20.719074 1 Zn gyyzz 6 17.291366 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457154D+01
MO Center= -7.5D-01, -3.0D-14, -5.0D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877452 1 Zn s 30 -26.250815 1 Zn dxx
33 -26.230939 1 Zn dyy 35 -26.230631 1 Zn dzz
108 25.424842 1 Zn gxxyy 110 25.424630 1 Zn gxxzz
117 25.416532 1 Zn gyyzz 3 20.813246 1 Zn s
6 20.065531 1 Zn s 5 -15.674275 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945677D+02
MO Center= 1.4D+00, 8.2D-19, 8.5D-20, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948941 2 S s 122 -1.734007 2 S s
120 -1.553652 2 S s 124 1.171179 2 S s
123 0.862970 2 S s 125 0.800738 2 S s
145 -0.578049 2 S dxx 148 -0.576708 2 S dyy
150 -0.576639 2 S dzz 154 -0.391372 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=S1Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.418009 0.000000 0.000000 0.001256 -0.000000 -0.000000
2 S 2.708563 0.000000 0.000000 -0.001256 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.85 |
----------------------------------------
| WALL | 0.04 | 13.63 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -2177.26082781 -6.0D-04 0.00126 0.00126 0.03286 0.05691 947.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.18369 -0.00126
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=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2608307077 4.07D-03 8.52D-04 932.3
2 -2177.2608338546 3.33D-04 6.24D-05 991.6
Total DFT energy = -2177.260833854607
One electron energy = -3252.049160201012
Coulomb energy = 1055.377924015685
Exchange-Corr. energy = -96.586435470428
Nuclear repulsion energy = 115.996837801148
Numeric. integr. density = 44.999999976407
Total iterative time = 68.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496837D+02
MO Center= -7.5D-01, -4.8D-20, 1.7D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028614 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015389D+01
MO Center= 1.4D+00, -2.6D-19, -7.5D-19, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410783 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318006D+01
MO Center= -7.5D-01, -2.7D-16, -9.5D-17, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980257 1 Zn s 3 -0.049765 1 Zn s
108 0.029617 1 Zn gxxyy 110 0.029595 1 Zn gxxzz
117 0.029600 1 Zn gyyzz 4 0.025763 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816268D+01
MO Center= -7.5D-01, 5.2D-16, 2.3D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915937 1 Zn py 11 0.397390 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816201D+01
MO Center= -7.5D-01, -2.7D-16, 6.7D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915935 1 Zn pz 10 -0.397389 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816160D+01
MO Center= -7.5D-01, -2.4D-16, -1.1D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998427 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.511797D+00
MO Center= 1.4D+00, -3.6D-16, 2.2D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594475 2 S s 122 0.519595 2 S s
121 -0.320898 2 S s 120 -0.119791 2 S s
124 0.028141 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442670D+00
MO Center= 1.4D+00, 2.7D-16, 1.1D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650109 2 S py 127 0.348700 2 S py
131 0.282060 2 S pz 128 0.151289 2 S pz
137 0.049191 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432353D+00
MO Center= 1.4D+00, 8.1D-17, -1.9D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708522 2 S px 126 0.379481 2 S px
136 0.055576 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425043D+00
MO Center= 1.4D+00, 1.5D-17, -5.6D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650428 2 S pz 128 0.348914 2 S pz
130 -0.282198 2 S py 127 -0.151382 2 S py
138 0.047938 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.382024D+00
MO Center= -7.6D-01, 3.3D-16, -3.3D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640153 1 Zn s 4 0.365936 1 Zn s
30 0.169491 1 Zn dxx 33 0.169604 1 Zn dyy
35 0.169274 1 Zn dzz 5 -0.115580 1 Zn s
48 0.097798 1 Zn dxx 51 0.097633 1 Zn dyy
53 0.097631 1 Zn dzz 2 -0.076080 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761875D+00
MO Center= -7.6D-01, 7.0D-16, 2.4D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892314 1 Zn py 14 0.387145 1 Zn pz
22 -0.035343 1 Zn py 19 -0.029036 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.761470D+00
MO Center= -7.5D-01, 5.4D-16, -2.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975024 1 Zn px 21 -0.036408 1 Zn px
18 -0.032370 1 Zn px 73 0.025068 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760314D+00
MO Center= -7.6D-01, -8.6D-16, 1.8D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892476 1 Zn pz 13 -0.387215 1 Zn py
23 -0.035311 1 Zn pz 20 -0.029059 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022469D+00
MO Center= 9.2D-01, -1.5D-16, 2.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590800 2 S s 30 0.385645 1 Zn dxx
123 -0.327658 2 S s 125 0.250019 2 S s
33 -0.188127 1 Zn dyy 35 -0.188263 1 Zn dzz
122 -0.184596 2 S s 121 0.089919 2 S s
151 0.071806 2 S dxx 154 0.059631 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540621D-01
MO Center= -7.5D-01, 2.7D-16, 7.4D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532949 1 Zn dxy 32 0.665096 1 Zn dxz
49 0.181553 1 Zn dxy 50 0.078770 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523597D-01
MO Center= -7.5D-01, -2.0D-15, 4.8D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533371 1 Zn dxz 31 -0.665279 1 Zn dxy
50 0.180687 1 Zn dxz 49 -0.078394 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516822D-01
MO Center= -7.5D-01, 1.0D-15, -1.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222514 1 Zn dyz 33 0.596219 1 Zn dyy
35 -0.546915 1 Zn dzz 52 0.141823 1 Zn dyz
51 0.070120 1 Zn dyy 53 -0.062494 1 Zn dzz
30 -0.047562 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516430D-01
MO Center= -7.6D-01, 1.3D-16, 6.2D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144894 1 Zn dyz 33 -0.612214 1 Zn dyy
35 0.612181 1 Zn dzz 52 0.132721 1 Zn dyz
51 -0.070978 1 Zn dyy 53 0.070959 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393269D-01
MO Center= -3.6D-01, -1.9D-15, -4.1D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874431 1 Zn dxx 35 -0.475906 1 Zn dzz
33 -0.412996 1 Zn dyy 124 -0.284189 2 S s
123 0.154537 2 S s 125 -0.122561 2 S s
48 0.100460 1 Zn dxx 122 0.088023 2 S s
34 0.067248 1 Zn dyz 53 -0.062875 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.145524D-01
MO Center= 8.3D-01, -3.7D-16, 4.9D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453725 2 S px 4 0.322998 1 Zn s
136 0.224627 2 S px 125 0.177642 2 S s
124 0.163082 2 S s 3 0.161607 1 Zn s
129 -0.157238 2 S px 142 0.121601 2 S px
35 -0.090554 1 Zn dzz 123 -0.087096 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847426D-01
MO Center= 1.3D+00, 1.9D-15, 9.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564607 2 S py 137 0.274095 2 S py
141 0.244966 2 S pz 143 0.241578 2 S py
130 -0.185518 2 S py 31 -0.145326 1 Zn dxy
138 0.118921 2 S pz 144 0.104813 2 S pz
127 -0.095163 2 S py 131 -0.080490 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.448708D-01
MO Center= 1.3D+00, 2.1D-15, -5.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548772 2 S pz 138 0.265446 2 S pz
144 0.256476 2 S pz 140 -0.238095 2 S py
131 -0.180384 2 S pz 32 -0.140538 1 Zn dxz
137 -0.115169 2 S py 143 -0.111278 2 S py
128 -0.093166 2 S pz 130 0.078263 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577371D-01
MO Center= -8.7D-01, 1.3D-14, -3.1D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408299 1 Zn s 139 -0.313998 2 S px
15 0.189233 1 Zn px 142 -0.183230 2 S px
18 0.162423 1 Zn px 30 -0.156019 1 Zn dxx
136 -0.153816 2 S px 3 0.149622 1 Zn s
129 0.103150 2 S px 51 -0.091193 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191216D-01
MO Center= -8.2D-01, 5.6D-15, -4.0D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470558 1 Zn py 16 0.361540 1 Zn py
19 0.301606 1 Zn py 26 0.204156 1 Zn pz
140 -0.158628 2 S py 17 0.156750 1 Zn pz
143 -0.144230 2 S py 20 0.130976 1 Zn pz
152 -0.101670 2 S dxy 137 -0.078953 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136769D-01
MO Center= -8.3D-01, 4.0D-14, -8.7D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494863 1 Zn pz 17 0.347714 1 Zn pz
20 0.290311 1 Zn pz 25 -0.214700 1 Zn py
141 -0.168301 2 S pz 144 -0.156564 2 S pz
16 -0.150962 1 Zn py 19 -0.125837 1 Zn py
56 -0.088569 1 Zn dxz 153 -0.088678 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356321D-01
MO Center= -7.6D-01, -4.7D-14, 1.5D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146276 2 S s 24 1.117109 1 Zn px
7 1.092989 1 Zn s 27 0.437480 1 Zn px
125 -0.381359 2 S s 133 0.334479 2 S px
142 0.258971 2 S px 124 -0.233590 2 S s
8 0.224505 1 Zn s 54 -0.201038 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200276D-01
MO Center= -1.3D+00, 8.2D-13, -2.1D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167920 1 Zn s 4 0.453019 1 Zn s
132 0.206561 2 S s 24 -0.204183 1 Zn px
133 -0.141241 2 S px 5 0.139386 1 Zn s
142 -0.136827 2 S px 48 -0.111759 1 Zn dxx
30 -0.107229 1 Zn dxx 51 -0.107082 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826187D-02
MO Center= -2.6D-01, 1.1D-13, 4.2D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915538 1 Zn py 29 0.397021 1 Zn pz
134 0.293834 2 S py 25 -0.248510 1 Zn py
16 -0.216609 1 Zn py 19 -0.177019 1 Zn py
55 -0.160343 1 Zn dxy 135 0.127477 2 S pz
26 -0.107774 1 Zn pz 152 0.106139 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.442805D-02
MO Center= -2.8D-01, -6.5D-13, 1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.924227 1 Zn pz 28 -0.400835 1 Zn py
135 0.271526 2 S pz 26 -0.248631 1 Zn pz
17 -0.222121 1 Zn pz 20 -0.181670 1 Zn pz
56 -0.135552 1 Zn dxz 134 -0.117695 2 S py
25 0.107819 1 Zn py 16 0.096374 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736876D-02
MO Center= 1.5D+00, 4.5D-13, -1.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.521425 1 Zn s 132 -2.073563 2 S s
24 1.637614 1 Zn px 142 0.837827 2 S px
27 -0.721956 1 Zn px 8 -0.348700 1 Zn s
133 -0.305949 2 S px 54 -0.262618 1 Zn dxx
15 0.148472 1 Zn px 57 -0.144016 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.264039D-02
MO Center= -3.9D-01, 1.8D-12, -2.7D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.142602 2 S px 27 -1.147854 1 Zn px
132 -1.060480 2 S s 24 0.973079 1 Zn px
59 0.608039 1 Zn dzz 57 0.597766 1 Zn dyy
54 0.413351 1 Zn dxx 8 0.350590 1 Zn s
142 -0.342308 2 S px 51 0.214068 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.866156D-02
MO Center= 4.9D-01, -3.6D-13, -1.6D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009405 2 S py 143 -1.034722 2 S py
135 0.872290 2 S pz 28 -0.636145 1 Zn py
25 -0.490334 1 Zn py 55 0.485204 1 Zn dxy
144 -0.449177 2 S pz 29 -0.276182 1 Zn pz
26 -0.212844 1 Zn pz 56 0.210618 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468553D-02
MO Center= 5.0D-01, -1.4D-12, 3.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.008835 2 S pz 144 -1.034722 2 S pz
134 -0.872039 2 S py 29 -0.661670 1 Zn pz
56 0.480701 1 Zn dxz 143 0.449175 2 S py
26 -0.440332 1 Zn pz 28 0.287206 1 Zn py
55 -0.208685 1 Zn dxy 17 0.191907 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.370961D-02
MO Center= -6.4D-01, 2.3D-15, -4.2D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.198135 1 Zn dyz 57 -0.641244 1 Zn dyy
59 0.641244 1 Zn dzz 155 0.153152 2 S dyz
52 -0.104690 1 Zn dyz 40 -0.098845 1 Zn dyz
154 -0.081974 2 S dyy 156 0.081967 2 S dzz
34 -0.078510 1 Zn dyz 51 0.056017 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.340397D-02
MO Center= -6.4D-01, 3.2D-14, -5.6D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.276641 1 Zn dyz 7 -0.827129 1 Zn s
57 0.664912 1 Zn dyy 59 -0.527750 1 Zn dzz
132 0.416403 2 S s 133 -0.192408 2 S px
8 0.184978 1 Zn s 155 0.166599 2 S dyz
24 -0.124112 1 Zn px 52 -0.110500 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284641D-02
MO Center= -9.7D-03, -2.2D-14, -4.2D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.849806 1 Zn s 8 -3.540796 1 Zn s
132 1.584178 2 S s 54 -1.479639 1 Zn dxx
59 -1.307564 1 Zn dzz 57 -1.270015 1 Zn dyy
133 0.867011 2 S px 142 -0.813734 2 S px
27 -0.542142 1 Zn px 48 -0.527611 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164405D-02
MO Center= -4.7D-02, 3.6D-13, -7.3D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.244426 1 Zn s 132 -9.339106 2 S s
133 3.648327 2 S px 24 3.018771 1 Zn px
125 1.601774 2 S s 8 -0.909049 1 Zn s
27 0.881423 1 Zn px 59 -0.646960 1 Zn dzz
57 -0.559057 1 Zn dyy 54 -0.453516 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.782714D-03
MO Center= -5.7D-01, -7.9D-14, -2.0D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661391 1 Zn dxy 28 0.738640 1 Zn py
56 0.720760 1 Zn dxz 134 -0.559355 2 S py
25 -0.419701 1 Zn py 29 0.320436 1 Zn pz
152 -0.314132 2 S dxy 16 0.298280 1 Zn py
143 -0.274518 2 S py 135 -0.242654 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003257D-02
MO Center= -5.8D-01, -6.0D-13, 1.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721443 1 Zn dxz 55 -0.746793 1 Zn dxy
29 0.710072 1 Zn pz 135 -0.516506 2 S pz
26 -0.405956 1 Zn pz 144 -0.334969 2 S pz
17 0.317203 1 Zn pz 28 -0.308051 1 Zn py
153 -0.275745 2 S dxz 20 0.252786 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.104591D-02
MO Center= -3.7D-01, -3.9D-13, 9.2D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.070259 1 Zn pz 56 1.014219 1 Zn dxz
25 -0.899088 1 Zn py 29 -0.829848 1 Zn pz
17 -0.805905 1 Zn pz 20 -0.649576 1 Zn pz
144 -0.486672 2 S pz 55 -0.440468 1 Zn dxy
28 0.360389 1 Zn py 16 0.350039 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.145296D-02
MO Center= -4.0D-01, -8.2D-14, 1.6D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.058263 1 Zn py 55 0.989408 1 Zn dxy
26 0.893894 1 Zn pz 28 -0.838169 1 Zn py
16 -0.805215 1 Zn py 19 -0.649070 1 Zn py
143 -0.512140 2 S py 56 0.429688 1 Zn dxz
29 -0.364017 1 Zn pz 17 -0.349658 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.549224D-02
MO Center= -6.2D-02, 4.7D-14, -8.1D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.360880 2 S s 7 7.915108 1 Zn s
24 5.803975 1 Zn px 133 4.381462 2 S px
54 1.286078 1 Zn dxx 4 1.048394 1 Zn s
15 -0.999622 1 Zn px 18 -0.897161 1 Zn px
27 -0.822324 1 Zn px 5 0.707956 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152435D-01
MO Center= 8.4D-01, -6.3D-15, 1.0D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.521537 1 Zn s 132 -6.434782 2 S s
24 4.989061 1 Zn px 125 -4.005814 2 S s
142 3.169421 2 S px 59 -2.398059 1 Zn dzz
57 -2.370488 1 Zn dyy 5 -1.351825 1 Zn s
4 -1.338419 1 Zn s 8 -1.062534 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702021D-01
MO Center= -1.1D+00, -1.0D-13, 1.9D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.445066 1 Zn s 54 -6.197526 1 Zn dxx
132 4.437731 2 S s 57 -3.934170 1 Zn dyy
59 -3.939257 1 Zn dzz 24 -2.721152 1 Zn px
8 -2.591474 1 Zn s 142 -2.197382 2 S px
5 -2.027421 1 Zn s 125 1.678848 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043658D-01
MO Center= 1.5D+00, 2.8D-14, 1.4D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519464 2 S py 134 -2.023284 2 S py
144 1.093153 2 S pz 135 -0.877866 2 S pz
140 -0.820384 2 S py 152 0.464961 2 S dxy
28 0.416268 1 Zn py 141 -0.355952 2 S pz
55 0.220009 1 Zn dxy 153 0.201743 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132872D-01
MO Center= 1.5D+00, 5.6D-15, -1.5D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616151 2 S pz 135 -2.067283 2 S pz
143 -1.135113 2 S py 134 0.896968 2 S py
141 -0.869882 2 S pz 29 0.428394 1 Zn pz
153 0.398414 2 S dxz 140 0.377428 2 S py
28 -0.185874 1 Zn py 152 -0.172861 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173381D-01
MO Center= 5.3D-01, 1.0D-14, -3.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.046295 1 Zn s 132 -8.088001 2 S s
133 4.220049 2 S px 24 3.749406 1 Zn px
57 -2.590487 1 Zn dyy 59 -2.544695 1 Zn dzz
142 -1.870681 2 S px 125 1.608871 2 S s
8 -1.179850 1 Zn s 139 0.882738 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407263D-01
MO Center= 1.3D+00, -9.0D-15, 3.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122408 2 S dyz 156 -0.574687 2 S dzz
7 -0.506648 1 Zn s 133 -0.469106 2 S px
154 0.469559 2 S dyy 142 0.464462 2 S px
125 0.390972 2 S s 58 -0.383392 1 Zn dyz
24 -0.323803 1 Zn px 4 -0.234042 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417834D-01
MO Center= 1.3D+00, -3.6D-15, 7.6D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057594 2 S dyz 154 -0.568147 2 S dyy
156 0.568446 2 S dzz 58 -0.359240 1 Zn dyz
149 0.222180 2 S dyz 57 0.193170 1 Zn dyy
59 -0.192916 1 Zn dzz 148 -0.119358 2 S dyy
150 0.119416 2 S dzz 84 0.095005 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001748D-01
MO Center= 1.2D+00, -1.1D-13, -1.3D-13, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.959914 2 S s 132 -2.407250 2 S s
124 -2.085419 2 S s 7 1.833776 1 Zn s
151 -1.817977 2 S dxx 54 -1.804260 1 Zn dxx
154 -1.292393 2 S dyy 156 -1.172155 2 S dzz
24 -1.104036 1 Zn px 59 -0.792578 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045372D-01
MO Center= 8.2D-01, 1.4D-13, 5.6D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.674738 1 Zn dxy 143 -1.524752 2 S py
152 1.242773 2 S dxy 49 -0.750595 1 Zn dxy
56 0.726618 1 Zn dxz 144 -0.661555 2 S pz
153 0.539202 2 S dxz 134 0.514379 2 S py
31 0.388887 1 Zn dxy 50 -0.325660 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191619D-01
MO Center= 8.1D-01, -2.3D-15, 9.0D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652226 1 Zn dxz 144 -1.394994 2 S pz
153 1.258449 2 S dxz 50 -0.824310 1 Zn dxz
55 -0.716855 1 Zn dxy 143 0.605241 2 S py
152 -0.546005 2 S dxy 135 0.432800 2 S pz
32 0.428065 1 Zn dxz 49 0.357645 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.884771D-01
MO Center= 7.0D-01, -8.2D-16, -1.4D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.598499 2 S s 7 -3.759217 1 Zn s
4 3.534497 1 Zn s 142 -3.305269 2 S px
5 3.152859 1 Zn s 57 2.422970 1 Zn dyy
59 2.136780 1 Zn dzz 24 -2.032128 1 Zn px
124 -1.937004 2 S s 132 1.718117 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894608D-01
MO Center= -7.6D-01, -4.0D-15, 8.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.880351 1 Zn dyz 58 -1.072669 1 Zn dyz
51 -1.000593 1 Zn dyy 53 0.999920 1 Zn dzz
34 -0.962542 1 Zn dyz 57 0.572202 1 Zn dyy
59 -0.569006 1 Zn dzz 33 0.511561 1 Zn dyy
35 -0.512490 1 Zn dzz 40 0.489200 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896574D-01
MO Center= -6.5D-01, -5.2D-15, 1.2D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.239704 2 S s 52 1.925100 1 Zn dyz
59 1.106005 1 Zn dzz 58 -1.099886 1 Zn dyz
53 -1.031478 1 Zn dzz 7 -0.999496 1 Zn s
34 -0.985564 1 Zn dyz 4 0.930203 1 Zn s
142 -0.933200 2 S px 5 0.826749 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.647131D-01
MO Center= -4.6D-01, 2.3D-15, 2.8D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580340 1 Zn dxy 55 -1.424027 1 Zn dxy
31 -1.240540 1 Zn dxy 50 1.119561 1 Zn dxz
152 0.706270 2 S dxy 37 0.632615 1 Zn dxy
56 -0.617858 1 Zn dxz 32 -0.538247 1 Zn dxz
134 0.386536 2 S py 153 0.306438 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.719174D-01
MO Center= -4.3D-01, -9.7D-15, 2.2D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.554811 1 Zn dxz 56 -1.376537 1 Zn dxz
32 -1.228213 1 Zn dxz 49 -1.108485 1 Zn dxy
153 0.749195 2 S dxz 38 0.627474 1 Zn dxz
55 0.597254 1 Zn dxy 31 0.532899 1 Zn dxy
135 0.375834 2 S pz 152 -0.325061 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.174020D-01
MO Center= -8.3D-01, 9.1D-15, -1.8D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.453477 1 Zn s 5 -9.839864 1 Zn s
4 -9.137695 1 Zn s 54 -7.975833 1 Zn dxx
57 -7.497764 1 Zn dyy 59 -7.499256 1 Zn dzz
125 3.197848 2 S s 3 -3.135872 1 Zn s
6 -1.987226 1 Zn s 33 1.905898 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.490672D-01
MO Center= -4.7D-01, -4.7D-14, -3.9D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.535061 1 Zn s 132 -5.129535 2 S s
24 3.474705 1 Zn px 133 2.795166 2 S px
125 2.752778 2 S s 48 -2.582935 1 Zn dxx
15 -2.455880 1 Zn px 18 -1.885806 1 Zn px
142 -1.665245 2 S px 4 1.539175 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.616730D-01
MO Center= -7.7D-01, 5.3D-14, 2.1D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.379412 1 Zn fxxy 16 1.328601 1 Zn py
86 -1.244726 1 Zn fyyy 88 -1.244311 1 Zn fyzz
25 -1.073494 1 Zn py 19 0.815716 1 Zn py
13 0.714108 1 Zn py 82 -0.598631 1 Zn fxxz
17 0.576632 1 Zn pz 87 -0.541670 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.628716D-01
MO Center= -7.7D-01, -1.9D-14, 4.5D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.375741 1 Zn fxxz 17 1.328779 1 Zn pz
87 -1.246972 1 Zn fyyz 89 -1.245940 1 Zn fzzz
26 -1.075349 1 Zn pz 20 0.815874 1 Zn pz
14 0.714070 1 Zn pz 81 0.597047 1 Zn fxxy
16 -0.576610 1 Zn py 86 0.541330 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.113273D-01
MO Center= -4.3D-01, 1.5D-15, -2.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.962471 1 Zn dxx 4 2.448210 1 Zn s
132 -2.304101 2 S s 5 2.209613 1 Zn s
57 1.349399 1 Zn dyy 59 1.346805 1 Zn dzz
83 -1.093642 1 Zn fxyy 85 -1.089354 1 Zn fxzz
24 0.923573 1 Zn px 80 -0.910660 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.294368D+00
MO Center= 1.3D+00, 6.9D-15, 2.1D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.252431 2 S s 151 -3.796219 2 S dxx
154 -3.672024 2 S dyy 156 -3.648205 2 S dzz
132 -1.777059 2 S s 123 -1.550296 2 S s
4 1.317417 1 Zn s 142 -1.189160 2 S px
54 -0.929452 1 Zn dxx 7 0.817646 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.352640D+00
MO Center= 2.8D-01, -1.0D-14, -5.2D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.580028 1 Zn fxxy 140 1.126705 2 S py
143 -1.124041 2 S py 137 -1.053884 2 S py
82 0.685706 1 Zn fxxz 134 0.626904 2 S py
86 -0.510278 1 Zn fyyy 88 -0.487163 1 Zn fyzz
141 0.488863 2 S pz 144 -0.487707 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.366350D+00
MO Center= -7.1D-01, 1.1D-14, -3.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.684515 1 Zn fxyz 83 -1.497779 1 Zn fxyy
85 1.496933 1 Zn fxzz 74 -0.221823 1 Zn fxyz
149 -0.145316 2 S dyz 73 0.123751 1 Zn fxyy
75 -0.123703 1 Zn fxzz 148 0.081249 2 S dyy
150 -0.080844 2 S dzz 64 0.075451 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366359D+00
MO Center= -7.1D-01, 2.8D-14, -6.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.994394 1 Zn fxyz 83 1.362001 1 Zn fxyy
85 -1.322203 1 Zn fxzz 74 -0.247422 1 Zn fxyz
149 -0.161786 2 S dyz 4 0.135346 1 Zn s
73 -0.112044 1 Zn fxyy 75 0.109748 1 Zn fxzz
5 0.100932 1 Zn s 64 0.084161 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366881D+00
MO Center= -7.5D-01, -2.3D-14, 5.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.312852 1 Zn fyzz 87 0.866691 1 Zn fyyz
86 -0.795066 1 Zn fyyy 89 -0.255800 1 Zn fzzz
78 -0.192702 1 Zn fyzz 82 -0.089841 1 Zn fxxz
19 0.074719 1 Zn py 77 -0.071474 1 Zn fyyz
68 0.065388 1 Zn fyzz 76 0.064329 1 Zn fyyy
Vector 69 Occ=0.000000D+00 E= 1.366903D+00
MO Center= -7.5D-01, -1.7D-14, 3.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.322606 1 Zn fyyz 88 -0.852285 1 Zn fyzz
89 -0.788788 1 Zn fzzz 86 0.271561 1 Zn fyyy
77 -0.193646 1 Zn fyyz 20 0.072511 1 Zn pz
78 0.069926 1 Zn fyzz 67 0.065601 1 Zn fyyz
79 0.063679 1 Zn fzzz 17 -0.063108 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 1.372638D+00
MO Center= 1.4D-01, -9.4D-17, -7.3D-16, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.693892 1 Zn fxxz 144 -1.015315 2 S pz
141 1.000823 2 S pz 138 -0.960620 2 S pz
81 -0.735282 1 Zn fxxy 135 0.562320 2 S pz
89 -0.549873 1 Zn fzzz 87 -0.490054 1 Zn fyyz
143 0.440497 2 S py 140 -0.434208 2 S py
Vector 71 Occ=0.000000D+00 E= 1.492903D+00
MO Center= 4.7D-01, -1.0D-16, 1.2D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.473714 1 Zn s 5 5.172123 1 Zn s
7 -3.121619 1 Zn s 57 3.089027 1 Zn dyy
59 3.088398 1 Zn dzz 3 3.050824 1 Zn s
54 2.792624 1 Zn dxx 48 2.544790 1 Zn dxx
51 2.143178 1 Zn dyy 53 2.145559 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.548659D+00
MO Center= 7.0D-01, -2.3D-15, 7.7D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.516275 1 Zn fxxy 140 -1.519040 2 S py
137 1.277128 2 S py 143 1.125875 2 S py
82 0.657901 1 Zn fxxz 134 -0.657514 2 S py
141 -0.659096 2 S pz 138 0.554134 2 S pz
144 0.488505 2 S pz 86 -0.434981 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.576071D+00
MO Center= 8.3D-01, 3.7D-16, 1.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.584251 2 S pz 82 -1.401174 1 Zn fxxz
138 -1.351127 2 S pz 144 -1.168525 2 S pz
140 -0.687392 2 S py 135 0.680646 2 S pz
81 0.607951 1 Zn fxxy 137 0.586241 2 S py
143 0.507013 2 S py 87 0.400914 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.607504D+00
MO Center= -4.5D-01, 2.3D-15, 4.5D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.949150 1 Zn s 5 10.479093 1 Zn s
7 -7.101623 1 Zn s 54 6.813731 1 Zn dxx
57 6.596471 1 Zn dyy 59 6.601653 1 Zn dzz
3 6.333801 1 Zn s 48 4.941126 1 Zn dxx
51 4.811129 1 Zn dyy 53 4.808025 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.868492D+00
MO Center= 6.1D-01, 1.3D-15, -1.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.943087 2 S px 4 1.595344 1 Zn s
48 1.547230 1 Zn dxx 85 -1.539549 1 Zn fxzz
83 -1.413451 1 Zn fxyy 136 -0.988907 2 S px
151 -0.963161 2 S dxx 15 0.891701 1 Zn px
3 0.846755 1 Zn s 5 0.787965 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.909849D+00
MO Center= 1.4D+00, -5.5D-16, -1.7D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.306811 2 S dyz 155 -0.824329 2 S dyz
148 -0.697332 2 S dyy 150 0.697448 2 S dzz
154 0.440209 2 S dyy 156 -0.439616 2 S dzz
84 0.361006 1 Zn fxyz 85 0.193166 1 Zn fxzz
83 -0.192146 1 Zn fxyy 58 0.093747 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.913751D+00
MO Center= 1.3D+00, 8.8D-16, -3.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.319050 2 S dyz 155 -0.830893 2 S dyz
139 -0.792317 2 S px 83 0.714997 1 Zn fxyy
156 0.708520 2 S dzz 148 0.690604 2 S dyy
151 0.565212 2 S dxx 48 -0.558684 1 Zn dxx
150 -0.545514 2 S dzz 124 -0.428526 2 S s
Vector 78 Occ=0.000000D+00 E= 2.027815D+00
MO Center= 1.3D+00, -1.4D-15, -1.5D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724206 2 S dxy 152 -1.466121 2 S dxy
147 0.748101 2 S dxz 81 -0.739230 1 Zn fxxy
153 -0.636122 2 S dxz 49 -0.501580 1 Zn dxy
37 -0.360495 1 Zn dxy 31 0.353947 1 Zn dxy
82 -0.320738 1 Zn fxxz 86 0.304212 1 Zn fyyy
Vector 79 Occ=0.000000D+00 E= 2.065553D+00
MO Center= 1.3D+00, 4.9D-16, -1.3D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.726918 2 S dxz 153 -1.461490 2 S dxz
146 -0.749277 2 S dxy 82 -0.709421 1 Zn fxxz
152 0.634113 2 S dxy 50 -0.590754 1 Zn dxz
38 -0.532073 1 Zn dxz 32 0.498532 1 Zn dxz
81 0.307804 1 Zn fxxy 87 0.295159 1 Zn fyyz
Vector 80 Occ=0.000000D+00 E= 2.108313D+00
MO Center= -7.5D-01, -1.6D-15, 6.8D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.230357 1 Zn dyz 34 -2.700246 1 Zn dyz
39 -1.759164 1 Zn dyy 41 1.759131 1 Zn dzz
52 1.583933 1 Zn dyz 33 1.470418 1 Zn dyy
35 -1.470514 1 Zn dzz 109 1.058871 1 Zn gxxyz
116 1.061575 1 Zn gyyyz 118 1.061486 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108390D+00
MO Center= -7.5D-01, 4.3D-16, 6.4D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.518229 1 Zn dyz 34 -2.940866 1 Zn dyz
52 1.725111 1 Zn dyz 39 1.616042 1 Zn dyy
41 -1.614255 1 Zn dzz 35 1.357051 1 Zn dzz
33 -1.343134 1 Zn dyy 109 1.153200 1 Zn gxxyz
116 1.155518 1 Zn gyyyz 118 1.156685 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.144582D+00
MO Center= -7.6D-01, 3.3D-15, 3.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.483842 1 Zn dxy 31 -3.778647 1 Zn dxy
49 2.380868 1 Zn dxy 38 1.945353 1 Zn dxz
32 -1.639399 1 Zn dxz 111 1.470683 1 Zn gxyyy
113 1.471242 1 Zn gxyzz 106 1.462192 1 Zn gxxxy
43 -1.354023 1 Zn dxy 50 1.032960 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.149416D+00
MO Center= -7.4D-01, -2.9D-16, 3.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.464896 1 Zn dxz 32 -3.760990 1 Zn dxz
50 2.360261 1 Zn dxz 37 -1.937134 1 Zn dxy
31 1.631738 1 Zn dxy 114 1.463063 1 Zn gxzzz
107 1.455638 1 Zn gxxxz 112 1.462497 1 Zn gxyyz
44 -1.347856 1 Zn dxz 49 -1.024019 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.209167D+00
MO Center= -3.8D-01, -4.2D-15, 2.0D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.799065 1 Zn dxx 132 2.479562 2 S s
4 -2.319646 1 Zn s 7 -2.264444 1 Zn s
36 2.203041 1 Zn dxx 139 2.134805 2 S px
5 -1.756246 1 Zn s 125 -1.757307 2 S s
24 -1.732086 1 Zn px 15 1.715961 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.360539D+00
MO Center= 5.0D-01, -7.7D-16, 2.8D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.414805 1 Zn s 125 -2.229494 2 S s
132 -2.018920 2 S s 36 -1.877993 1 Zn dxx
30 1.830783 1 Zn dxx 4 -1.560411 1 Zn s
24 1.262891 1 Zn px 124 1.259515 2 S s
139 1.137721 2 S px 151 -1.059307 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.585372D+00
MO Center= 1.4D+00, -1.2D-17, 3.0D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.751259 2 S s 125 7.532806 2 S s
151 -3.524141 2 S dxx 154 -3.488595 2 S dyy
156 -3.479742 2 S dzz 123 -3.044143 2 S s
145 -2.835563 2 S dxx 148 -2.823014 2 S dyy
150 -2.836479 2 S dzz 7 1.414585 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772353D+00
MO Center= -7.6D-01, -1.5D-15, -1.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351983 1 Zn fxxy 76 1.318288 1 Zn fyyy
78 1.316735 1 Zn fyzz 13 -1.170565 1 Zn py
81 -0.802032 1 Zn fxxy 86 -0.805155 1 Zn fyyy
88 -0.804627 1 Zn fyzz 72 0.586613 1 Zn fxxz
77 0.575068 1 Zn fyyz 79 0.570744 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774836D+00
MO Center= -7.6D-01, 3.3D-15, -7.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349996 1 Zn fxxz 77 1.318583 1 Zn fyyz
79 1.317027 1 Zn fzzz 14 -1.169732 1 Zn pz
82 -0.802796 1 Zn fxxz 87 -0.805162 1 Zn fyyz
89 -0.804624 1 Zn fzzz 71 -0.585750 1 Zn fxxy
76 -0.572712 1 Zn fyyy 78 -0.568319 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.891593D+00
MO Center= -6.5D-01, 2.4D-16, -5.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.541619 1 Zn fxyy 75 1.534967 1 Zn fxzz
70 1.369072 1 Zn fxxx 12 -1.278938 1 Zn px
80 -1.031549 1 Zn fxxx 7 -0.898544 1 Zn s
4 0.865330 1 Zn s 124 0.863130 2 S s
83 -0.829286 1 Zn fxyy 85 -0.827392 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.151077D+00
MO Center= -8.1D-01, -7.8D-15, 4.0D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.565631 1 Zn s 3 14.570373 1 Zn s
48 11.148906 1 Zn dxx 51 11.060024 1 Zn dyy
53 11.058395 1 Zn dzz 6 -10.774202 1 Zn s
5 9.082857 1 Zn s 57 5.949070 1 Zn dyy
59 5.950081 1 Zn dzz 54 5.911869 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.702897D+00
MO Center= -7.5D-01, -1.9D-16, -6.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645014 1 Zn fyzz 88 -1.429695 1 Zn fyzz
77 1.033489 1 Zn fyyz 76 -0.882002 1 Zn fyyy
87 -0.558701 1 Zn fyyz 86 0.480994 1 Zn fyyy
79 -0.342457 1 Zn fzzz 89 0.186689 1 Zn fzzz
68 0.137791 1 Zn fyzz 67 0.053788 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.702898D+00
MO Center= -7.5D-01, -2.1D-16, -5.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.646177 1 Zn fyyz 87 -1.430383 1 Zn fyyz
78 -1.030575 1 Zn fyzz 79 -0.880837 1 Zn fzzz
88 0.556980 1 Zn fyzz 89 0.480305 1 Zn fzzz
76 0.345369 1 Zn fyyy 86 -0.188410 1 Zn fyyy
67 0.137816 1 Zn fyyz 68 -0.053724 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706179D+00
MO Center= -7.5D-01, 6.7D-16, -1.1D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.078535 1 Zn fxyz 84 -2.222026 1 Zn fxyz
73 -1.105507 1 Zn fxyy 75 1.107663 1 Zn fxzz
83 0.601538 1 Zn fxyy 85 -0.604215 1 Zn fxzz
64 0.212329 1 Zn fxyz 155 0.072125 2 S dyz
63 -0.057585 1 Zn fxyy 65 0.057633 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706183D+00
MO Center= -7.5D-01, 5.9D-16, -1.4D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.213130 1 Zn fxyz 73 2.042494 1 Zn fxyy
75 -2.036023 1 Zn fxzz 84 -1.205741 1 Zn fxyz
83 -1.115028 1 Zn fxyy 85 1.106992 1 Zn fxzz
64 0.115216 1 Zn fxyz 63 0.106236 1 Zn fxyy
65 -0.106093 1 Zn fxzz 155 0.039134 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.771934D+00
MO Center= -7.3D-01, 1.7D-16, -9.1D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712143 1 Zn fxxy 81 -1.557568 1 Zn fxxy
72 1.176759 1 Zn fxxz 78 -0.694112 1 Zn fyzz
76 -0.688990 1 Zn fyyy 82 -0.675791 1 Zn fxxz
88 0.450778 1 Zn fyzz 86 0.448045 1 Zn fyyy
79 -0.303058 1 Zn fzzz 77 -0.288811 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.774845D+00
MO Center= -7.3D-01, 2.8D-16, -7.9D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.712789 1 Zn fxxz 82 -1.559634 1 Zn fxxz
71 -1.177036 1 Zn fxxy 79 -0.690915 1 Zn fzzz
77 -0.685994 1 Zn fyyz 81 0.676715 1 Zn fxxy
89 0.449277 1 Zn fzzz 87 0.446652 1 Zn fyyz
78 0.309665 1 Zn fyzz 76 0.295772 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.982942D+00
MO Center= -6.7D-01, -1.2D-17, -2.9D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.731147 1 Zn fxzz 73 1.720069 1 Zn fxyy
83 -1.608988 1 Zn fxyy 85 -1.615214 1 Zn fxzz
48 1.401707 1 Zn dxx 70 -1.399845 1 Zn fxxx
125 -1.276706 2 S s 139 0.918192 2 S px
15 0.786037 1 Zn px 80 0.753232 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.010605D+00
MO Center= -7.5D-01, -2.7D-16, -2.6D-17, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.641909 1 Zn dyz 40 -2.668744 1 Zn dyz
109 -2.355365 1 Zn gxxyz 116 -2.355132 1 Zn gyyyz
118 -2.355315 1 Zn gyzzz 33 -1.882310 1 Zn dyy
35 1.882651 1 Zn dzz 39 1.379136 1 Zn dyy
41 -1.379780 1 Zn dzz 108 1.217158 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.010654D+00
MO Center= -7.5D-01, -2.3D-16, 7.0D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.764992 1 Zn dyz 40 -2.758957 1 Zn dyz
109 -2.434952 1 Zn gxxyz 116 -2.436638 1 Zn gyyyz
118 -2.432972 1 Zn gyzzz 33 1.827027 1 Zn dyy
35 -1.814906 1 Zn dzz 39 -1.351049 1 Zn dyy
41 1.317732 1 Zn dzz 108 -1.196081 1 Zn gxxyy
Vector 100 Occ=0.000000D+00 E= 6.035714D+00
MO Center= -7.6D-01, 5.4D-17, 1.5D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.917489 1 Zn dxy 37 -3.632648 1 Zn dxy
111 -3.162097 1 Zn gxyyy 113 -3.160900 1 Zn gxyzz
106 -3.127436 1 Zn gxxxy 32 2.133712 1 Zn dxz
38 -1.576216 1 Zn dxz 43 1.521174 1 Zn dxy
112 -1.374446 1 Zn gxyyz 114 -1.371068 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039288D+00
MO Center= -7.6D-01, -4.0D-16, 1.7D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.918864 1 Zn dxz 38 -3.634220 1 Zn dxz
112 -3.162144 1 Zn gxyyz 114 -3.160942 1 Zn gxzzz
107 -3.128841 1 Zn gxxxz 31 -2.134308 1 Zn dxy
37 1.576898 1 Zn dxy 44 1.521769 1 Zn dxz
111 1.372509 1 Zn gxyyy 113 1.369158 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.116202D+00
MO Center= -8.1D-01, -1.1D-15, 1.2D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.285085 1 Zn dxx 36 -2.521038 1 Zn dxx
105 -2.081109 1 Zn gxxxx 117 1.947479 1 Zn gyyzz
33 -1.658237 1 Zn dyy 35 -1.664261 1 Zn dzz
7 1.605326 1 Zn s 132 -1.558157 2 S s
108 -1.217728 1 Zn gxxyy 39 1.210839 1 Zn dyy
Vector 103 Occ=0.000000D+00 E= 7.114061D+00
MO Center= -7.5D-01, 4.5D-16, -1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.441127 1 Zn gxxyz 108 2.606915 1 Zn gxxyy
110 -2.371439 1 Zn gxxzz 116 -1.155120 1 Zn gyyyz
94 -0.859130 1 Zn gxxyz 118 -0.656132 1 Zn gyzzz
115 -0.430773 1 Zn gyyyy 93 -0.418905 1 Zn gxxyy
119 0.397832 1 Zn gzzzz 95 0.367155 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.114110D+00
MO Center= -7.5D-01, 5.3D-16, -1.2D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.981354 1 Zn gxxyz 108 -2.731582 1 Zn gxxyy
110 2.713831 1 Zn gxxzz 118 -0.848811 1 Zn gyzzz
116 -0.809412 1 Zn gyyyz 94 -0.786533 1 Zn gxxyz
115 0.513163 1 Zn gyyyy 95 -0.433084 1 Zn gxxzz
93 0.426722 1 Zn gxxyy 119 -0.393195 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.115435D+00
MO Center= -7.5D-01, -5.0D-16, 1.5D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.607976 1 Zn gxyyz 114 -1.952836 1 Zn gxzzz
113 -1.836009 1 Zn gxyzz 111 1.183589 1 Zn gxyyy
97 -1.044022 1 Zn gxyyz 106 -0.586352 1 Zn gxxxy
99 0.307843 1 Zn gxzzz 98 0.288705 1 Zn gxyzz
107 -0.256281 1 Zn gxxxz 96 -0.188129 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.115477D+00
MO Center= -7.5D-01, -3.8D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.370468 1 Zn gxyzz 112 2.554301 1 Zn gxyyz
111 -2.279211 1 Zn gxyyy 98 -1.005628 1 Zn gxyzz
114 -0.497037 1 Zn gxzzz 97 -0.404155 1 Zn gxyyz
107 -0.364100 1 Zn gxxxz 96 0.360266 1 Zn gxyyy
106 0.159978 1 Zn gxxxy 99 0.077690 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.118079D+00
MO Center= -7.5D-01, -4.0D-16, 7.9D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982853 1 Zn gyyzz 119 -0.794928 1 Zn gzzzz
102 -0.726237 1 Zn gyyzz 115 -0.728245 1 Zn gyyyy
4 -0.538483 1 Zn s 109 0.425549 1 Zn gxxyz
110 0.293956 1 Zn gxxzz 48 -0.206114 1 Zn dxx
51 -0.204933 1 Zn dyy 53 -0.205177 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.118115D+00
MO Center= -7.5D-01, -4.9D-16, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.319784 1 Zn gyzzz 116 3.187398 1 Zn gyyyz
103 0.523567 1 Zn gyzzz 101 -0.503089 1 Zn gyyyz
109 0.390048 1 Zn gxxyz 108 0.216433 1 Zn gxxyy
110 -0.193166 1 Zn gxxzz 94 -0.061812 1 Zn gxxyz
117 0.044686 1 Zn gyyzz 115 -0.044022 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.118761D+00
MO Center= -7.5D-01, -1.2D-16, 3.2D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.177536 1 Zn gxxxy 113 -2.753188 1 Zn gxyzz
111 -2.191560 1 Zn gxyyy 114 -1.405857 1 Zn gxzzz
107 1.378273 1 Zn gxxxz 91 -0.495155 1 Zn gxxxy
98 0.440277 1 Zn gxyzz 96 0.351609 1 Zn gxyyy
99 0.224387 1 Zn gxzzz 92 -0.214776 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.120788D+00
MO Center= -7.5D-01, -2.7D-16, 5.6D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.209509 1 Zn gxxxz 114 -2.444661 1 Zn gxzzz
112 -2.094334 1 Zn gxyyz 113 1.756871 1 Zn gxyzz
106 -1.392264 1 Zn gxxxy 111 0.777691 1 Zn gxyyy
92 -0.500261 1 Zn gxxxz 99 0.391301 1 Zn gxzzz
97 0.336000 1 Zn gxyyz 98 -0.279674 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.144730D+00
MO Center= -7.5D-01, -5.5D-17, 2.0D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.272809 1 Zn gxxzz 108 3.067028 1 Zn gxxyy
105 -1.227211 1 Zn gxxxx 117 -0.844128 1 Zn gyyzz
95 -0.555408 1 Zn gxxzz 93 -0.522932 1 Zn gxxyy
119 -0.444563 1 Zn gzzzz 115 -0.409946 1 Zn gyyyy
3 0.371659 1 Zn s 48 -0.347596 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.835438D+00
MO Center= -7.9D-01, -4.0D-14, 8.3D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.723875 1 Zn s 3 26.552908 1 Zn s
6 -24.011334 1 Zn s 48 19.571923 1 Zn dxx
51 19.418386 1 Zn dyy 53 19.416565 1 Zn dzz
108 -17.274584 1 Zn gxxyy 110 -17.274340 1 Zn gxxzz
117 -17.269317 1 Zn gyyzz 39 -11.717172 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.204170D+01
MO Center= 1.4D+00, -3.3D-17, 5.1D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.030594 2 S s 125 3.352587 2 S s
122 -3.195035 2 S s 145 -2.351223 2 S dxx
148 -2.342251 2 S dyy 150 -2.344377 2 S dzz
123 1.840695 2 S s 154 -1.668565 2 S dyy
156 -1.667767 2 S dzz 151 -1.632158 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553837D+01
MO Center= -7.8D-01, 2.8D-14, -9.2D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.259186 1 Zn py 22 11.272357 1 Zn py
71 -9.169863 1 Zn fxxy 76 -9.149386 1 Zn fyyy
78 -9.148843 1 Zn fyzz 16 6.841049 1 Zn py
81 -5.994152 1 Zn fxxy 86 -6.001638 1 Zn fyyy
88 -6.001831 1 Zn fyzz 14 5.754732 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.553998D+01
MO Center= -7.8D-01, -1.3D-15, -1.2D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.245128 1 Zn pz 23 11.260395 1 Zn pz
72 -9.159700 1 Zn fxxz 77 -9.140129 1 Zn fyyz
79 -9.139602 1 Zn fzzz 17 6.833872 1 Zn pz
82 -5.987751 1 Zn fxxz 87 -5.995177 1 Zn fyyz
89 -5.995367 1 Zn fzzz 13 -5.748627 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.559000D+01
MO Center= -7.6D-01, -1.2D-14, 1.3D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.164931 1 Zn gxxyz 116 2.164458 1 Zn gyyyz
118 2.164062 1 Zn gyzzz 40 2.005752 1 Zn dyz
94 -1.438886 1 Zn gxxyz 101 -1.437034 1 Zn gyyyz
103 -1.435930 1 Zn gyzzz 108 1.017281 1 Zn gxxyy
34 -1.011717 1 Zn dyz 115 0.995255 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.559002D+01
MO Center= -7.6D-01, -2.2D-15, 1.8D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.922732 1 Zn gxxyz 116 1.922115 1 Zn gyyyz
118 1.922152 1 Zn gyzzz 40 1.781349 1 Zn dyz
94 -1.277903 1 Zn gxxyz 101 -1.275716 1 Zn gyyyz
103 -1.275819 1 Zn gyzzz 108 -1.084700 1 Zn gxxyy
110 1.081753 1 Zn gxxzz 115 -1.083849 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560377D+01
MO Center= -7.1D-01, 1.8D-14, -5.3D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.327554 1 Zn px 21 12.230837 1 Zn px
73 -10.041186 1 Zn fxyy 75 -10.036697 1 Zn fxzz
70 -9.856929 1 Zn fxxx 15 7.365589 1 Zn px
80 -6.440510 1 Zn fxxx 83 -6.407055 1 Zn fxyy
85 -6.408785 1 Zn fxzz 18 5.040266 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560621D+01
MO Center= -7.1D-01, 1.7D-13, 7.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.667452 1 Zn gxxxy 111 2.666076 1 Zn gxyyy
113 2.665927 1 Zn gxyzz 37 2.508172 1 Zn dxy
91 -1.753999 1 Zn gxxxy 96 -1.758337 1 Zn gxyyy
98 -1.757921 1 Zn gxyzz 31 -1.292321 1 Zn dxy
107 1.157497 1 Zn gxxxz 112 1.157197 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560831D+01
MO Center= -7.1D-01, -1.9D-13, 4.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.665642 1 Zn gxxxz 112 2.664179 1 Zn gxyyz
114 2.664031 1 Zn gxzzz 38 2.506570 1 Zn dxz
92 -1.752485 1 Zn gxxxz 97 -1.756620 1 Zn gxyyz
99 -1.756202 1 Zn gxzzz 32 -1.292154 1 Zn dxz
14 -1.162592 1 Zn pz 106 -1.156710 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565681D+01
MO Center= -7.3D-01, -2.8D-15, -2.2D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.833725 1 Zn gxxxx 36 1.690611 1 Zn dxx
117 -1.417522 1 Zn gyyzz 102 1.139294 1 Zn gyyzz
108 1.131050 1 Zn gxxyy 110 1.118454 1 Zn gxxzz
90 -1.076756 1 Zn gxxxx 30 -1.029896 1 Zn dxx
41 -0.787017 1 Zn dzz 7 -0.773625 1 Zn s
Vector 122 Occ=0.000000D+00 E= 1.573633D+01
MO Center= -7.5D-01, -3.0D-16, 1.1D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.102835 1 Zn fyyz 68 -1.538238 1 Zn fyzz
77 -1.200180 1 Zn fyyz 78 0.886817 1 Zn fyzz
69 -0.699990 1 Zn fzzz 66 0.520178 1 Zn fyyy
87 0.487445 1 Zn fyyz 79 0.400612 1 Zn fzzz
88 -0.350887 1 Zn fyzz 76 -0.288817 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573633D+01
MO Center= -7.5D-01, 2.5D-16, 7.1D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.101524 1 Zn fyzz 67 1.549277 1 Zn fyyz
78 -1.201391 1 Zn fyzz 77 -0.876649 1 Zn fyyz
66 -0.701307 1 Zn fyyy 69 -0.509140 1 Zn fzzz
88 0.485889 1 Zn fyzz 76 0.399405 1 Zn fyyy
87 0.363973 1 Zn fyyz 79 0.298986 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, -4.6D-16, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.490178 1 Zn fxyz 74 -1.995444 1 Zn fxyz
63 1.228411 1 Zn fxyy 65 -1.212506 1 Zn fxzz
84 0.813836 1 Zn fxyz 75 0.724932 1 Zn fxzz
73 -0.670616 1 Zn fxyy 83 0.307430 1 Zn fxyy
85 -0.261741 1 Zn fxzz 108 -0.048524 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, -7.3D-16, 1.4D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.441009 1 Zn fxyz 63 -1.746261 1 Zn fxyy
65 1.743991 1 Zn fxzz 74 -1.395602 1 Zn fxyz
75 -1.001612 1 Zn fxzz 73 0.993876 1 Zn fxyy
84 0.569192 1 Zn fxyz 83 -0.410182 1 Zn fxyy
85 0.403671 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576138D+01
MO Center= -7.7D-01, -1.9D-15, -1.6D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.636319 1 Zn gyyzz 108 7.497593 1 Zn gxxyy
110 7.511601 1 Zn gxxzz 6 7.043180 1 Zn s
4 -4.398167 1 Zn s 33 -4.015517 1 Zn dyy
35 -4.022529 1 Zn dzz 30 -3.947736 1 Zn dxx
115 3.811444 1 Zn gyyyy 119 3.825517 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577503D+01
MO Center= -7.6D-01, -1.9D-16, -1.3D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473605 1 Zn fxxy 71 -1.268464 1 Zn fxxy
62 1.073231 1 Zn fxxz 81 0.721397 1 Zn fxxy
68 -0.614244 1 Zn fyzz 66 -0.605344 1 Zn fyyy
72 -0.550354 1 Zn fxxz 78 0.530008 1 Zn fyzz
76 0.524920 1 Zn fyyy 82 0.312985 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577650D+01
MO Center= -7.6D-01, -6.6D-16, 1.8D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474142 1 Zn fxxz 72 -1.264866 1 Zn fxxz
61 -1.073463 1 Zn fxxy 82 0.724237 1 Zn fxxz
69 -0.609544 1 Zn fzzz 67 -0.600993 1 Zn fyyz
71 0.548790 1 Zn fxxy 79 0.531437 1 Zn fzzz
77 0.526549 1 Zn fyyz 81 -0.314236 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590162D+01
MO Center= -8.0D-01, 9.1D-17, 4.2D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.109067 1 Zn px 70 -2.065857 1 Zn fxxx
65 -1.690213 1 Zn fxzz 63 -1.676520 1 Zn fxyy
21 1.649682 1 Zn px 83 -1.539524 1 Zn fxyy
85 -1.542759 1 Zn fxzz 15 1.326546 1 Zn px
60 1.005330 1 Zn fxxx 18 0.896847 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723310D+01
MO Center= 1.4D+00, -2.0D-17, -3.4D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261494 2 S py 127 -1.111990 2 S py
137 -0.865985 2 S py 131 0.547324 2 S pz
140 0.538223 2 S py 128 -0.482458 2 S pz
138 -0.375724 2 S pz 143 -0.366844 2 S py
141 0.233519 2 S pz 134 0.215513 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725582D+01
MO Center= 1.4D+00, 2.6D-17, -6.7D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261869 2 S pz 128 -1.111831 2 S pz
138 -0.867059 2 S pz 130 -0.547486 2 S py
141 0.538547 2 S pz 127 0.482389 2 S py
137 0.376190 2 S py 144 -0.366596 2 S pz
140 -0.233659 2 S py 135 0.215368 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.745552D+01
MO Center= 1.4D+00, 1.4D-17, -6.6D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398307 2 S px 126 -1.213622 2 S px
136 -1.070572 2 S px 139 0.922508 2 S px
12 0.814568 1 Zn px 15 0.610634 1 Zn px
21 0.563548 1 Zn px 70 -0.550521 1 Zn fxxx
83 -0.488617 1 Zn fxyy 85 -0.488600 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943889D+01
MO Center= -7.5D-01, 1.1D-15, -3.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.103645 1 Zn gxxyz 109 -3.303306 1 Zn gxxyz
93 3.019358 1 Zn gxxyy 95 -2.676048 1 Zn gxxzz
101 -2.068178 1 Zn gyyyz 108 -1.635316 1 Zn gxxyy
110 1.447052 1 Zn gxxzz 116 1.120046 1 Zn gyyyz
100 -0.478480 1 Zn gyyyy 104 0.470844 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943893D+01
MO Center= -7.5D-01, 3.1D-15, -6.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.680635 1 Zn gxxyz 109 -3.074375 1 Zn gxxyz
93 -3.044593 1 Zn gxxyy 95 3.043191 1 Zn gxxzz
102 -1.645785 1 Zn gyyzz 108 1.643510 1 Zn gxxyy
110 -1.651216 1 Zn gxxzz 103 -1.021485 1 Zn gyzzz
117 0.886780 1 Zn gyyzz 101 -0.872232 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.943906D+01
MO Center= -7.5D-01, -2.6D-15, 6.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.759052 1 Zn gxyyz 112 -4.199661 1 Zn gxyyz
99 -2.342408 1 Zn gxzzz 98 -2.268637 1 Zn gxyzz
96 1.316615 1 Zn gxyyy 114 1.268232 1 Zn gxzzz
113 1.228679 1 Zn gxyzz 111 -0.712008 1 Zn gxyyy
91 -0.562274 1 Zn gxxxy 106 0.305449 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943908D+01
MO Center= -7.5D-01, -1.4D-15, 2.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.497123 1 Zn gxyzz 113 -4.058378 1 Zn gxyzz
97 2.991951 1 Zn gxyyz 96 -2.665775 1 Zn gxyyy
112 -1.619065 1 Zn gxyyz 111 1.442773 1 Zn gxyyy
99 -0.615275 1 Zn gxzzz 92 -0.383487 1 Zn gxxxz
114 0.333517 1 Zn gxzzz 107 0.208345 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943978D+01
MO Center= -7.5D-01, -3.0D-16, 3.9D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.967382 1 Zn gyzzz 101 -3.389297 1 Zn gyyyz
118 -2.148210 1 Zn gyzzz 116 1.834682 1 Zn gyyyz
94 -1.732486 1 Zn gxxyz 109 0.937462 1 Zn gxxyz
93 -0.871383 1 Zn gxxyy 95 0.768243 1 Zn gxxzz
108 0.470920 1 Zn gxxyy 110 -0.416295 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.943978D+01
MO Center= -7.5D-01, -2.2D-16, 9.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.499566 1 Zn gyyzz 117 -2.963306 1 Zn gyyzz
94 1.712287 1 Zn gxxyz 104 -1.066212 1 Zn gzzzz
109 -0.926539 1 Zn gxxyz 93 -0.903850 1 Zn gxxyy
95 0.907540 1 Zn gxxzz 100 -0.764018 1 Zn gyyyy
119 0.584461 1 Zn gzzzz 101 -0.510090 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944204D+01
MO Center= -7.5D-01, -4.4D-17, 3.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.720668 1 Zn gxxxy 98 -3.192162 1 Zn gxyzz
96 -2.648075 1 Zn gxyyy 106 -2.020569 1 Zn gxxxy
113 1.724312 1 Zn gxyzz 92 1.614359 1 Zn gxxxz
99 -1.589461 1 Zn gxzzz 111 1.429783 1 Zn gxyyy
107 -0.876704 1 Zn gxxxz 114 0.858817 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944343D+01
MO Center= -7.5D-01, -5.3D-17, 8.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.743266 1 Zn gxxxz 99 -2.893969 1 Zn gxzzz
97 -2.522510 1 Zn gxyyz 107 -2.032759 1 Zn gxxxz
98 1.996005 1 Zn gxyzz 91 -1.624183 1 Zn gxxxy
114 1.563124 1 Zn gxzzz 112 1.362038 1 Zn gxyyz
113 -1.079002 1 Zn gxyzz 96 0.955177 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945797D+01
MO Center= -7.5D-01, -3.0D-17, 2.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.012348 1 Zn gxxzz 93 3.737517 1 Zn gxxyy
110 -2.180871 1 Zn gxxzz 108 -2.032106 1 Zn gxxyy
90 -1.303635 1 Zn gxxxx 102 -0.974465 1 Zn gyyzz
105 0.721297 1 Zn gxxxx 104 -0.510580 1 Zn gzzzz
117 0.508009 1 Zn gyyzz 100 -0.464764 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491700D+01
MO Center= -7.5D-01, 5.4D-16, 2.8D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169742 1 Zn py 14 3.979132 1 Zn pz
71 -3.692285 1 Zn fxxy 76 -3.694851 1 Zn fyyy
78 -3.694870 1 Zn fyzz 61 -3.432008 1 Zn fxxy
66 -3.430898 1 Zn fyyy 68 -3.430903 1 Zn fyzz
22 2.641572 1 Zn py 10 1.611371 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491840D+01
MO Center= -7.5D-01, 5.5D-16, -1.0D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169937 1 Zn pz 13 -3.979217 1 Zn py
72 -3.692452 1 Zn fxxz 77 -3.694998 1 Zn fyyz
79 -3.694979 1 Zn fzzz 62 -3.431997 1 Zn fxxz
67 -3.430898 1 Zn fyyz 69 -3.430916 1 Zn fzzz
23 2.641733 1 Zn pz 11 1.611384 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500972D+01
MO Center= -7.5D-01, -6.6D-17, 9.3D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124229 1 Zn px 70 -4.133054 1 Zn fxxx
73 -4.096692 1 Zn fxyy 75 -4.096714 1 Zn fxzz
60 -3.746247 1 Zn fxxx 63 -3.757985 1 Zn fxyy
65 -3.758006 1 Zn fxzz 21 2.974131 1 Zn px
15 1.794732 1 Zn px 9 1.766606 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150603D+01
MO Center= -7.5D-01, -1.9D-16, -1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.069409 1 Zn dyz 34 -16.792206 1 Zn dyz
94 14.246590 1 Zn gxxyz 101 14.246841 1 Zn gyyyz
103 14.246838 1 Zn gyzzz 109 10.561918 1 Zn gxxyz
116 10.561950 1 Zn gyyyz 118 10.561943 1 Zn gyzzz
40 -9.324453 1 Zn dyz 45 2.504830 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150604D+01
MO Center= -7.5D-01, -5.3D-16, -8.4D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.090092 1 Zn dyy 47 -10.980145 1 Zn dzz
33 -8.439714 1 Zn dyy 35 8.353122 1 Zn dzz
95 -7.156872 1 Zn gxxzz 100 7.159533 1 Zn gyyyy
93 7.090253 1 Zn gxxyy 104 -7.087840 1 Zn gzzzz
110 -5.304840 1 Zn gxxzz 115 5.308425 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151388D+01
MO Center= -7.5D-01, 5.9D-16, 3.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.720591 1 Zn dxy 31 -15.795975 1 Zn dxy
91 13.378468 1 Zn gxxxy 96 13.380616 1 Zn gxyyy
98 13.380607 1 Zn gxyzz 106 9.933650 1 Zn gxxxy
111 9.931128 1 Zn gxyyy 113 9.931133 1 Zn gxyzz
44 8.993130 1 Zn dxz 37 -8.733475 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151535D+01
MO Center= -7.5D-01, 3.3D-16, 3.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.720609 1 Zn dxz 32 -15.795919 1 Zn dxz
92 13.378456 1 Zn gxxxz 97 13.380636 1 Zn gxyyz
99 13.380627 1 Zn gxzzz 107 9.933639 1 Zn gxxxz
112 9.931079 1 Zn gxyyz 114 9.931083 1 Zn gxzzz
43 -8.993138 1 Zn dxy 38 -8.733545 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153665D+01
MO Center= -7.5D-01, -2.0D-16, 4.4D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.042365 1 Zn dxx 30 -9.980235 1 Zn dxx
90 8.420310 1 Zn gxxxx 102 -8.420644 1 Zn gyyzz
47 -6.631014 1 Zn dzz 45 -6.380211 1 Zn dyy
105 6.273732 1 Zn gxxxx 117 -6.269371 1 Zn gyyzz
36 -5.473484 1 Zn dxx 35 5.089265 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651029D+01
MO Center= -7.6D-01, 1.2D-14, -1.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.109307 1 Zn gxxyy 110 28.110546 1 Zn gxxzz
117 28.116903 1 Zn gyyzz 30 -21.375937 1 Zn dxx
33 -21.388844 1 Zn dyy 35 -21.390790 1 Zn dzz
93 20.713480 1 Zn gxxyy 95 20.715061 1 Zn gxxzz
102 20.720204 1 Zn gyyzz 6 17.286245 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457250D+01
MO Center= -7.5D-01, 3.0D-14, -2.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877721 1 Zn s 30 -26.250076 1 Zn dxx
33 -26.230925 1 Zn dyy 35 -26.230916 1 Zn dzz
108 25.424158 1 Zn gxxyy 110 25.424158 1 Zn gxxzz
117 25.416595 1 Zn gyyzz 3 20.814394 1 Zn s
6 20.064520 1 Zn s 5 -15.675177 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945497D+02
MO Center= 1.4D+00, -6.4D-19, 2.7D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948907 2 S s 122 -1.733895 2 S s
120 -1.553666 2 S s 124 1.171048 2 S s
123 0.862880 2 S s 125 0.799487 2 S s
145 -0.577846 2 S dxx 148 -0.576486 2 S dyy
150 -0.576501 2 S dzz 154 -0.391208 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496840D+02
MO Center= -7.5D-01, -2.2D-19, 1.8D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028597 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014396D+01
MO Center= 1.4D+00, 1.0D-18, -1.9D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410869 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318012D+01
MO Center= -7.5D-01, -5.3D-16, -2.2D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980284 1 Zn s 3 -0.049756 1 Zn s
108 0.029556 1 Zn gxxyy 110 0.029541 1 Zn gxxzz
117 0.029549 1 Zn gyyzz 4 0.025794 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816238D+01
MO Center= -7.5D-01, 3.1D-16, 1.5D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915935 1 Zn py 11 0.397391 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816212D+01
MO Center= -7.5D-01, -1.1D-16, 3.1D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915936 1 Zn pz 10 -0.397391 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816126D+01
MO Center= -7.5D-01, 2.1D-16, -2.4D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509172D+00
MO Center= 1.4D+00, 3.6D-17, 1.4D-17, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595030 2 S s 122 0.518043 2 S s
121 -0.320582 2 S s 120 -0.119685 2 S s
124 0.030787 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427218D+00
MO Center= 1.4D+00, -3.8D-16, 4.5D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708858 2 S px 126 0.379035 2 S px
136 0.055502 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421546D+00
MO Center= 1.4D+00, 7.7D-18, -5.6D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650630 2 S pz 128 0.348612 2 S pz
130 -0.282278 2 S py 127 -0.151246 2 S py
138 0.048070 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418379D+00
MO Center= 1.4D+00, 2.1D-16, 7.8D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650498 2 S py 127 0.346836 2 S py
131 0.282221 2 S pz 128 0.150476 2 S pz
137 0.051504 2 S py
Vector 11 Occ=1.000000D+00 E=-5.382605D+00
MO Center= -7.6D-01, 4.6D-16, -5.3D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639312 1 Zn s 4 0.364631 1 Zn s
30 0.168670 1 Zn dxx 33 0.168943 1 Zn dyy
35 0.168659 1 Zn dzz 5 -0.116060 1 Zn s
48 0.097200 1 Zn dxx 51 0.096788 1 Zn dyy
53 0.096746 1 Zn dzz 2 -0.075998 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761558D+00
MO Center= -7.6D-01, 3.1D-16, -1.5D-18, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891438 1 Zn py 14 0.386769 1 Zn pz
22 -0.035954 1 Zn py 19 -0.029132 1 Zn py
71 0.025213 1 Zn fxxy 76 0.025172 1 Zn fyyy
78 0.025115 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.761017D+00
MO Center= -7.5D-01, 2.2D-15, -6.1D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974060 1 Zn px 21 -0.037115 1 Zn px
18 -0.032423 1 Zn px 73 0.025802 1 Zn fxyy
75 0.025661 1 Zn fxzz 70 0.025350 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760741D+00
MO Center= -7.6D-01, -3.0D-15, 6.8D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891487 1 Zn pz 13 -0.386790 1 Zn py
23 -0.036080 1 Zn pz 20 -0.029247 1 Zn pz
72 0.025267 1 Zn fxxz 77 0.025203 1 Zn fyyz
79 0.025144 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.831101D-01
MO Center= 1.7D-01, -5.1D-16, -6.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.691361 1 Zn dxx 124 0.443843 2 S s
33 -0.356683 1 Zn dyy 35 -0.337817 1 Zn dzz
123 -0.239816 2 S s 125 0.205534 2 S s
122 -0.140012 2 S s 48 0.088273 1 Zn dxx
121 0.066347 2 S s 7 -0.059881 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522567D-01
MO Center= -7.5D-01, -3.8D-15, 1.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531580 1 Zn dxz 31 -0.664499 1 Zn dxy
50 0.182688 1 Zn dxz 49 -0.079262 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517151D-01
MO Center= -7.6D-01, -2.2D-15, 4.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.159607 1 Zn dyz 33 -0.604777 1 Zn dyy
35 0.604668 1 Zn dzz 52 0.133932 1 Zn dyz
51 -0.069842 1 Zn dyy 53 0.069847 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517139D-01
MO Center= -7.5D-01, 8.1D-16, -2.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.209304 1 Zn dyz 35 -0.583399 1 Zn dzz
33 0.576080 1 Zn dyy 52 0.139589 1 Zn dyz
51 0.067750 1 Zn dyy 53 -0.066089 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515779D-01
MO Center= -7.5D-01, 9.3D-16, -1.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532849 1 Zn dxy 32 0.665049 1 Zn dxz
49 0.183929 1 Zn dxy 50 0.079800 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180700D-01
MO Center= 3.6D-01, 5.1D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660279 1 Zn dxx 124 -0.498375 2 S s
35 -0.342408 1 Zn dzz 33 -0.334351 1 Zn dyy
123 0.265819 2 S s 125 -0.237388 2 S s
122 0.156279 2 S s 121 -0.073896 2 S s
48 0.070880 1 Zn dxx 151 -0.054069 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955411D-01
MO Center= 6.5D-01, -4.2D-15, 8.6D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405501 2 S px 4 0.355576 1 Zn s
125 0.202885 2 S s 136 0.197272 2 S px
124 0.182753 2 S s 3 0.178556 1 Zn s
129 -0.140738 2 S px 142 0.124420 2 S px
123 -0.097301 2 S s 6 -0.081531 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.230791D-01
MO Center= 1.3D+00, 3.6D-15, -7.9D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533829 2 S pz 144 0.279216 2 S pz
138 0.254103 2 S pz 140 -0.231614 2 S py
131 -0.174753 2 S pz 32 -0.133059 1 Zn dxz
143 -0.121140 2 S py 137 -0.110244 2 S py
128 -0.091129 2 S pz 17 0.081203 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552910D-01
MO Center= -6.6D-01, -8.8D-15, -4.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351151 2 S px 4 0.331810 1 Zn s
15 0.204259 1 Zn px 142 -0.187634 2 S px
18 0.177788 1 Zn px 136 -0.164912 2 S px
30 -0.139918 1 Zn dxx 3 0.133347 1 Zn s
129 0.114360 2 S px 24 0.106321 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.448584D-01
MO Center= 1.1D+00, 3.7D-15, 1.0D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441071 2 S py 143 0.361518 2 S py
137 0.208019 2 S py 141 0.191363 2 S pz
144 0.156853 2 S pz 130 -0.150752 2 S py
16 0.113854 1 Zn py 31 -0.105098 1 Zn dxy
19 0.098288 1 Zn py 138 0.090254 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.118074D-01
MO Center= -7.8D-01, -6.9D-14, 1.9D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489638 1 Zn pz 17 0.351072 1 Zn pz
20 0.294382 1 Zn pz 25 -0.212448 1 Zn py
141 -0.182823 2 S pz 144 -0.181358 2 S pz
16 -0.152410 1 Zn py 19 -0.127632 1 Zn py
138 -0.083847 2 S pz 153 -0.083066 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079588D-01
MO Center= -6.0D-01, 7.3D-15, 3.7D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522302 1 Zn py 16 0.331309 1 Zn py
19 0.277271 1 Zn py 143 -0.266432 2 S py
140 -0.237962 2 S py 26 0.226621 1 Zn pz
17 0.143673 1 Zn pz 20 0.120392 1 Zn pz
144 -0.115598 2 S pz 141 -0.103246 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362903D-01
MO Center= 1.1D-01, 4.1D-13, -4.3D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.129695 1 Zn s 24 1.075648 1 Zn px
132 -0.843990 2 S s 8 0.407645 1 Zn s
125 -0.393442 2 S s 27 0.377686 1 Zn px
133 0.258345 2 S px 124 -0.239441 2 S s
142 0.149671 2 S px 139 0.121071 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232856D-01
MO Center= -2.2D+00, -1.7D-12, 3.9D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.860042 1 Zn s 132 0.688531 2 S s
4 0.603052 1 Zn s 24 -0.583237 1 Zn px
142 -0.285604 2 S px 5 0.260052 1 Zn s
27 -0.241533 1 Zn px 133 -0.214042 2 S px
30 -0.171783 1 Zn dxx 125 0.151815 2 S s
Vector 29 Occ=0.000000D+00 E=-8.591598D-02
MO Center= -4.0D-01, 7.0D-13, -1.6D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937834 1 Zn pz 28 -0.402379 1 Zn py
17 -0.240811 1 Zn pz 26 -0.207174 1 Zn pz
135 0.198597 2 S pz 20 -0.196108 1 Zn pz
56 -0.138937 1 Zn dxz 16 0.103012 1 Zn py
25 0.089050 1 Zn py 153 0.084527 2 S dxz
Vector 30 Occ=0.000000D+00 E=-8.560084D-02
MO Center= -1.8D-01, -1.2D-13, 2.1D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838966 1 Zn py 29 0.358683 1 Zn pz
16 -0.280081 1 Zn py 134 0.280197 2 S py
19 -0.226954 1 Zn py 25 -0.135846 1 Zn py
55 -0.123725 1 Zn dxy 135 0.120881 2 S pz
17 -0.120094 1 Zn pz 20 -0.097399 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456582D-02
MO Center= 2.1D+00, 1.9D-12, -1.3D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.028002 1 Zn s 132 -2.667665 2 S s
24 1.794723 1 Zn px 142 0.957180 2 S px
133 -0.511817 2 S px 27 -0.328171 1 Zn px
8 -0.320375 1 Zn s 59 -0.291296 1 Zn dzz
54 -0.227327 1 Zn dxx 57 -0.222926 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.883977D-02
MO Center= -7.0D-01, -5.2D-12, 1.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.737834 2 S s 133 -2.302445 2 S px
24 -1.821973 1 Zn px 7 -1.631195 1 Zn s
27 1.121040 1 Zn px 59 -0.493150 1 Zn dzz
57 -0.401169 1 Zn dyy 8 -0.320409 1 Zn s
54 -0.276312 1 Zn dxx 51 -0.236154 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662562D-02
MO Center= 3.7D-01, -1.1D-12, -4.6D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862239 2 S py 143 -0.847340 2 S py
135 0.813116 2 S pz 28 -0.755478 1 Zn py
55 0.406460 1 Zn dxy 144 -0.370201 2 S pz
29 -0.329527 1 Zn pz 25 -0.321805 1 Zn py
140 -0.229434 2 S py 56 0.177272 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424970D-02
MO Center= 6.7D-01, 3.5D-12, -8.0D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030410 2 S pz 144 -0.993240 2 S pz
134 -0.885548 2 S py 29 -0.651076 1 Zn pz
26 -0.469230 1 Zn pz 143 0.432960 2 S py
56 0.365809 1 Zn dxz 28 0.284301 1 Zn py
25 0.204242 1 Zn py 17 0.187158 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.177431D-02
MO Center= 3.9D-01, 5.6D-13, -1.4D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.043555 2 S s 8 -2.160067 1 Zn s
24 -1.443931 1 Zn px 27 -1.006265 1 Zn px
142 -0.801998 2 S px 133 -0.737407 2 S px
59 -0.695079 1 Zn dzz 125 -0.679493 2 S s
58 0.652009 1 Zn dyz 54 -0.609500 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.890051D-02
MO Center= -6.7D-01, -4.3D-14, 6.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210298 1 Zn dyz 57 -0.647130 1 Zn dyy
59 0.647044 1 Zn dzz 155 0.120927 2 S dyz
52 -0.108630 1 Zn dyz 40 -0.105146 1 Zn dyz
34 -0.072806 1 Zn dyz 154 -0.064636 2 S dyy
156 0.064669 2 S dzz 51 0.058061 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.832622D-02
MO Center= -2.7D-01, -1.1D-13, 3.3D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.857542 2 S s 8 -1.451040 1 Zn s
58 -1.112486 1 Zn dyz 57 -1.050889 1 Zn dyy
24 -0.902951 1 Zn px 7 0.740635 1 Zn s
54 -0.693184 1 Zn dxx 133 -0.628722 2 S px
125 -0.443920 2 S s 27 -0.424443 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439161D-02
MO Center= -1.2D+00, -1.1D-12, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.067132 1 Zn s 132 -6.886429 2 S s
133 3.365876 2 S px 8 -2.653678 1 Zn s
24 2.169420 1 Zn px 59 -1.301547 1 Zn dzz
57 -1.239033 1 Zn dyy 54 -1.190031 1 Zn dxx
125 0.985314 2 S s 27 0.588562 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.545450D-02
MO Center= -6.0D-01, 5.0D-14, 5.7D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892731 1 Zn dxy 56 0.820881 1 Zn dxz
28 0.583978 1 Zn py 143 -0.564015 2 S py
134 -0.319381 2 S py 16 0.258187 1 Zn py
29 0.253210 1 Zn pz 144 -0.244621 2 S pz
152 -0.245074 2 S dxy 25 -0.236677 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.023415D-02
MO Center= -7.0D-01, 1.3D-12, -3.1D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.709008 1 Zn dxz 55 -0.741024 1 Zn dxy
29 0.706252 1 Zn pz 26 -0.540950 1 Zn pz
144 -0.403581 2 S pz 17 0.375442 1 Zn pz
135 -0.375414 2 S pz 28 -0.306359 1 Zn py
20 0.296133 1 Zn pz 153 -0.263257 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.983575D-02
MO Center= -3.2D-01, 3.0D-14, -1.3D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127495 1 Zn py 26 0.923197 1 Zn pz
28 -0.895835 1 Zn py 55 0.852615 1 Zn dxy
16 -0.835268 1 Zn py 19 -0.672817 1 Zn py
29 -0.388817 1 Zn pz 56 0.369864 1 Zn dxz
17 -0.362405 1 Zn pz 134 -0.316881 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173839D-02
MO Center= -3.4D-01, 1.0D-12, -2.3D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040875 1 Zn pz 56 1.087824 1 Zn dxz
25 -0.885626 1 Zn py 29 -0.820573 1 Zn pz
17 -0.781474 1 Zn pz 20 -0.630641 1 Zn pz
144 -0.495347 2 S pz 55 -0.472090 1 Zn dxy
28 0.356048 1 Zn py 16 0.339158 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.807404D-02
MO Center= 3.9D-02, -2.3D-13, 4.0D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.784251 2 S s 7 8.675884 1 Zn s
24 6.060432 1 Zn px 133 4.589800 2 S px
54 1.347793 1 Zn dxx 4 1.047528 1 Zn s
15 -1.023496 1 Zn px 18 -0.921706 1 Zn px
27 -0.840850 1 Zn px 5 0.716300 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212202D-01
MO Center= 1.1D+00, 3.1D-14, -7.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.911514 1 Zn s 132 -5.258341 2 S s
24 4.205591 1 Zn px 125 -3.737235 2 S s
142 3.194126 2 S px 57 -2.583329 1 Zn dyy
59 -2.590711 1 Zn dzz 4 -1.557888 1 Zn s
5 -1.544499 1 Zn s 8 -1.159361 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.755869D-01
MO Center= -1.1D+00, 9.9D-13, -2.4D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.113225 1 Zn s 54 -6.368762 1 Zn dxx
132 4.710672 2 S s 57 -3.894689 1 Zn dyy
59 -3.910444 1 Zn dzz 24 -2.936062 1 Zn px
8 -2.567645 1 Zn s 142 -2.488147 2 S px
5 -2.076933 1 Zn s 125 2.037097 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862708D-01
MO Center= 1.4D+00, -7.5D-13, -3.3D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834692 2 S py 134 -2.269571 2 S py
144 1.230897 2 S pz 135 -0.985397 2 S pz
140 -0.983839 2 S py 28 0.508899 1 Zn py
141 -0.427207 2 S pz 29 0.220994 1 Zn pz
152 0.208255 2 S dxy 49 -0.184140 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110773D-01
MO Center= 1.5D+00, -7.0D-14, 1.6D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695529 2 S pz 135 -2.107635 2 S pz
143 -1.170566 2 S py 134 0.915360 2 S py
141 -0.909431 2 S pz 29 0.446409 1 Zn pz
140 0.394933 2 S py 153 0.327419 2 S dxz
28 -0.193847 1 Zn py 50 -0.154697 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.219756D-01
MO Center= 4.5D-01, 1.6D-16, -8.6D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.146604 1 Zn s 132 -8.158121 2 S s
133 4.231256 2 S px 24 3.923208 1 Zn px
57 -2.611892 1 Zn dyy 59 -2.593178 1 Zn dzz
142 -1.822519 2 S px 125 1.407029 2 S s
8 -1.193964 1 Zn s 139 0.914621 2 S px
Vector 49 Occ=0.000000D+00 E= 2.767205D-01
MO Center= 1.3D+00, 2.5D-15, -6.1D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075500 2 S dyz 154 -0.574805 2 S dyy
156 0.574800 2 S dzz 58 -0.321149 1 Zn dyz
149 0.206316 2 S dyz 57 0.171697 1 Zn dyy
59 -0.171579 1 Zn dzz 148 -0.110271 2 S dyy
150 0.110264 2 S dzz 84 0.100978 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892704D-01
MO Center= 1.3D+00, -1.3D-15, -4.4D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.164977 2 S s 155 1.124440 2 S dyz
156 -0.872745 2 S dzz 124 -0.543104 2 S s
132 -0.461314 2 S s 151 -0.414857 2 S dxx
54 -0.382057 1 Zn dxx 58 -0.323122 1 Zn dyz
24 -0.304893 1 Zn px 149 0.211190 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999222D-01
MO Center= 1.2D+00, -1.1D-13, 6.5D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.414247 2 S s 132 -2.705433 2 S s
124 -2.189053 2 S s 7 2.152010 1 Zn s
151 -1.874421 2 S dxx 54 -1.838998 1 Zn dxx
154 -1.449696 2 S dyy 156 -1.221043 2 S dzz
24 -0.975878 1 Zn px 59 -0.807211 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203181D-01
MO Center= 7.9D-01, -4.6D-15, -3.2D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.610792 1 Zn dxy 152 1.316348 2 S dxy
143 -1.085674 2 S py 49 -0.846077 1 Zn dxy
56 0.698766 1 Zn dxz 153 0.571038 2 S dxz
144 -0.470909 2 S pz 31 0.443296 1 Zn dxy
50 -0.367037 1 Zn dxz 146 0.266957 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314678D-01
MO Center= 7.7D-01, 7.7D-15, -1.7D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677212 1 Zn dxz 153 1.273508 2 S dxz
144 -1.266304 2 S pz 50 -0.877041 1 Zn dxz
55 -0.727573 1 Zn dxy 152 -0.552446 2 S dxy
143 0.549377 2 S py 32 0.454659 1 Zn dxz
49 0.380453 1 Zn dxy 135 0.335390 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827299D-01
MO Center= -1.4D-01, -3.2D-15, -6.5D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.923959 2 S s 7 -2.874410 1 Zn s
4 2.605821 1 Zn s 5 2.460536 1 Zn s
57 2.190844 1 Zn dyy 142 -2.087027 2 S px
52 -1.561141 1 Zn dyz 59 1.364735 1 Zn dzz
24 -1.334527 1 Zn px 124 -1.198195 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899253D-01
MO Center= -7.6D-01, 3.2D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876265 1 Zn dyz 58 -1.070812 1 Zn dyz
51 -1.002901 1 Zn dyy 53 1.002821 1 Zn dzz
34 -0.960316 1 Zn dyz 57 0.572526 1 Zn dyy
59 -0.572169 1 Zn dzz 33 0.513228 1 Zn dyy
35 -0.513348 1 Zn dzz 40 0.489122 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.972916D-01
MO Center= 1.9D-01, -1.4D-15, -2.1D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.924161 2 S s 7 -3.524518 1 Zn s
4 3.200410 1 Zn s 5 2.894571 1 Zn s
142 -2.587357 2 S px 59 2.474217 1 Zn dzz
57 1.800449 1 Zn dyy 24 -1.613697 1 Zn px
124 -1.464404 2 S s 132 1.467338 2 S s
Vector 57 Occ=0.000000D+00 E= 5.622702D-01
MO Center= -4.3D-01, 4.9D-15, -1.3D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551713 1 Zn dxy 55 -1.355546 1 Zn dxy
31 -1.234723 1 Zn dxy 50 1.106936 1 Zn dxz
152 0.778219 2 S dxy 37 0.631516 1 Zn dxy
56 -0.588034 1 Zn dxz 32 -0.535623 1 Zn dxz
153 0.337596 2 S dxz 134 0.315249 2 S py
Vector 58 Occ=0.000000D+00 E= 5.727339D-01
MO Center= -4.0D-01, 4.9D-15, -8.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.534396 1 Zn dxz 56 -1.351351 1 Zn dxz
32 -1.211384 1 Zn dxz 49 -1.099434 1 Zn dxy
153 0.779402 2 S dxz 38 0.614983 1 Zn dxz
55 0.586227 1 Zn dxy 31 0.525506 1 Zn dxy
135 0.367423 2 S pz 152 -0.338105 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.222667D-01
MO Center= -7.2D-01, 3.4D-14, -5.4D-14, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.648652 1 Zn s 7 -9.623020 1 Zn s
4 9.026300 1 Zn s 54 7.838686 1 Zn dxx
57 7.225182 1 Zn dyy 59 7.251682 1 Zn dzz
125 -3.231892 2 S s 3 3.093065 1 Zn s
6 1.902263 1 Zn s 33 -1.893039 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.483690D-01
MO Center= -5.3D-01, 1.4D-14, -2.0D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.234655 1 Zn s 132 -5.372459 2 S s
24 3.575954 1 Zn px 133 2.833453 2 S px
125 2.775868 2 S s 48 -2.758809 1 Zn dxx
15 -2.390977 1 Zn px 18 -1.853954 1 Zn px
142 -1.598535 2 S px 80 1.459325 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.698586D-01
MO Center= -7.7D-01, -1.9D-14, -1.1D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.365401 1 Zn fxxy 16 1.318928 1 Zn py
86 -1.243195 1 Zn fyyy 88 -1.242653 1 Zn fyzz
25 -1.067854 1 Zn py 19 0.808572 1 Zn py
13 0.713417 1 Zn py 82 -0.592568 1 Zn fxxz
17 0.572458 1 Zn pz 87 -0.541305 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.734920D-01
MO Center= -7.7D-01, -1.3D-14, 2.9D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.369827 1 Zn fxxz 17 1.323296 1 Zn pz
87 -1.243074 1 Zn fyyz 89 -1.242334 1 Zn fzzz
26 -1.071587 1 Zn pz 20 0.812076 1 Zn pz
14 0.713953 1 Zn pz 81 0.594490 1 Zn fxxy
16 -0.574264 1 Zn py 86 0.539530 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.316496D-01
MO Center= -4.9D-01, -4.0D-15, 7.8D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.017451 1 Zn dxx 4 2.629808 1 Zn s
5 2.365046 1 Zn s 132 -1.943194 2 S s
57 1.534017 1 Zn dyy 59 1.534893 1 Zn dzz
83 -1.166647 1 Zn fxyy 85 -1.165582 1 Zn fxzz
7 -1.053561 1 Zn s 3 0.981456 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.290032D+00
MO Center= 1.3D+00, 1.5D-14, -2.3D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.084087 2 S s 151 -3.825857 2 S dxx
154 -3.654211 2 S dyy 156 -3.661612 2 S dzz
132 -1.831266 2 S s 123 -1.591765 2 S s
142 -1.060456 2 S px 124 1.047889 2 S s
4 1.029108 1 Zn s 54 -1.006619 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369038D+00
MO Center= -7.5D-01, 7.7D-15, -1.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.957993 1 Zn fyyz 88 1.541449 1 Zn fyzz
89 -0.628691 1 Zn fzzz 86 -0.516881 1 Zn fyyy
77 -0.161188 1 Zn fyyz 78 -0.127691 1 Zn fyzz
82 -0.079293 1 Zn fxxz 17 -0.057410 1 Zn pz
67 0.055248 1 Zn fyyz 20 0.053392 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 1.369040D+00
MO Center= -7.5D-01, 3.2D-15, -1.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.914000 1 Zn fyzz 87 -1.535542 1 Zn fyyz
86 -0.672575 1 Zn fyyy 89 0.523519 1 Zn fzzz
78 -0.159465 1 Zn fyzz 77 0.127485 1 Zn fyyz
19 0.065372 1 Zn py 81 0.062702 1 Zn fxxy
68 0.054108 1 Zn fyzz 76 0.053576 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.370455D+00
MO Center= -7.1D-01, -9.8D-15, 2.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.766903 1 Zn fxyz 83 -1.463573 1 Zn fxyy
85 1.463572 1 Zn fxzz 74 -0.226905 1 Zn fxyz
149 -0.130035 2 S dyz 73 0.120019 1 Zn fxyy
75 -0.120026 1 Zn fxzz 64 0.077758 1 Zn fxyz
148 0.068891 2 S dyy 150 -0.068659 2 S dzz
Vector 68 Occ=0.000000D+00 E= 1.370458D+00
MO Center= -7.1D-01, -3.4D-15, 2.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.925787 1 Zn fxyz 83 1.381720 1 Zn fxyy
85 -1.383927 1 Zn fxzz 125 -0.269271 2 S s
74 -0.239939 1 Zn fxyz 149 -0.138517 2 S dyz
73 -0.114099 1 Zn fxyy 75 0.112707 1 Zn fxzz
156 0.108936 2 S dzz 151 0.100506 2 S dxx
Vector 69 Occ=0.000000D+00 E= 1.384134D+00
MO Center= 8.1D-02, -1.1D-14, 2.4D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.748146 1 Zn fxxz 144 -0.966825 2 S pz
141 0.939818 2 S pz 138 -0.916823 2 S pz
81 -0.759091 1 Zn fxxy 89 -0.562547 1 Zn fzzz
135 0.532840 2 S pz 87 -0.516494 1 Zn fyyz
143 0.419665 2 S py 140 -0.407943 2 S py
Vector 70 Occ=0.000000D+00 E= 1.389068D+00
MO Center= 1.2D-02, -5.3D-15, -5.1D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.802581 1 Zn fxxy 143 -0.890600 2 S py
137 -0.867174 2 S py 140 0.857654 2 S py
82 0.782163 1 Zn fxxz 88 -0.593151 1 Zn fyzz
86 -0.554894 1 Zn fyyy 134 0.492212 2 S py
144 -0.386560 2 S pz 138 -0.376388 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.510001D+00
MO Center= 3.3D-01, -8.1D-16, 4.5D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.376569 1 Zn s 5 5.808683 1 Zn s
7 -3.452626 1 Zn s 57 3.469749 1 Zn dyy
59 3.466692 1 Zn dzz 3 3.406887 1 Zn s
54 3.159929 1 Zn dxx 48 2.766693 1 Zn dxx
51 2.421040 1 Zn dyy 53 2.424032 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.587046D+00
MO Center= 8.9D-01, -2.4D-15, 7.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.607550 2 S pz 138 -1.383031 2 S pz
82 -1.346065 1 Zn fxxz 144 -1.182356 2 S pz
140 -0.698160 2 S py 135 0.688748 2 S pz
137 0.600662 2 S py 81 0.584596 1 Zn fxxy
143 0.513494 2 S py 87 0.383485 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.599437D+00
MO Center= 9.4D-01, -3.1D-15, 1.4D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.624066 2 S py 137 -1.422700 2 S py
81 -1.281322 1 Zn fxxy 143 -1.186532 2 S py
141 0.705337 2 S pz 134 0.696538 2 S py
138 -0.617871 2 S pz 82 -0.556485 1 Zn fxxz
144 -0.515319 2 S pz 86 0.367748 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.618063D+00
MO Center= -3.9D-01, 2.1D-15, 5.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.572816 1 Zn s 5 10.202259 1 Zn s
7 -6.870353 1 Zn s 54 6.704660 1 Zn dxx
57 6.431138 1 Zn dyy 59 6.424813 1 Zn dzz
3 6.193486 1 Zn s 48 4.815210 1 Zn dxx
51 4.718747 1 Zn dyy 53 4.721454 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.891738D+00
MO Center= 5.4D-01, -9.4D-16, 2.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.163812 2 S px 48 1.674110 1 Zn dxx
83 -1.564539 1 Zn fxyy 85 -1.561117 1 Zn fxzz
4 1.526982 1 Zn s 151 -1.161206 2 S dxx
136 -1.119515 2 S px 15 0.986243 1 Zn px
3 0.847077 1 Zn s 124 0.811078 2 S s
Vector 76 Occ=0.000000D+00 E= 1.967172D+00
MO Center= 1.4D+00, -2.9D-16, -1.7D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401342 2 S dyz 155 -0.862118 2 S dyz
150 -0.722276 2 S dzz 148 0.587573 2 S dyy
154 -0.492364 2 S dyy 84 0.344260 1 Zn fxyz
156 0.313468 2 S dzz 125 0.217740 2 S s
85 -0.198039 1 Zn fxzz 124 0.153039 2 S s
Vector 77 Occ=0.000000D+00 E= 1.983234D+00
MO Center= 1.4D+00, 7.5D-16, -4.2D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.310092 2 S dyz 155 -0.808763 2 S dyz
148 -0.700780 2 S dyy 150 0.700821 2 S dzz
154 0.432587 2 S dyy 156 -0.432669 2 S dzz
84 0.318711 1 Zn fxyz 83 -0.170532 1 Zn fxyy
85 0.170436 1 Zn fxzz 58 0.089298 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.089639D+00
MO Center= 1.3D+00, 1.0D-15, -6.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731466 2 S dxz 153 -1.450131 2 S dxz
146 -0.751591 2 S dxy 82 -0.685530 1 Zn fxxz
152 0.629469 2 S dxy 50 -0.615696 1 Zn dxz
38 -0.588617 1 Zn dxz 32 0.544296 1 Zn dxz
81 0.297562 1 Zn fxxy 87 0.285426 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.105815D+00
MO Center= 1.2D+00, -2.3D-15, -2.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.713499 2 S dxy 152 -1.440793 2 S dxy
37 -0.980311 1 Zn dxy 31 0.872475 1 Zn dxy
49 -0.812190 1 Zn dxy 147 0.743802 2 S dxz
81 -0.668576 1 Zn fxxy 153 -0.625424 2 S dxz
38 -0.425359 1 Zn dxz 32 0.378579 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.110968D+00
MO Center= -7.5D-01, 1.8D-15, -5.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.368590 1 Zn dyz 34 -2.813652 1 Zn dyz
41 -1.715561 1 Zn dzz 39 1.664918 1 Zn dyy
52 1.650591 1 Zn dyz 35 1.430110 1 Zn dzz
33 -1.393480 1 Zn dyy 109 1.103365 1 Zn gxxyz
116 1.104495 1 Zn gyyyz 118 1.105050 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.110988D+00
MO Center= -7.5D-01, -3.7D-16, 1.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.380965 1 Zn dyz 34 -2.824087 1 Zn dyz
39 -1.685457 1 Zn dyy 41 1.683692 1 Zn dzz
52 1.657118 1 Zn dyz 33 1.407747 1 Zn dyy
35 -1.406477 1 Zn dzz 109 1.107376 1 Zn gxxyz
116 1.108873 1 Zn gyyyz 118 1.108856 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.155436D+00
MO Center= -6.8D-01, 7.7D-16, 2.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.380936 1 Zn dxy 31 -3.681309 1 Zn dxy
49 2.283251 1 Zn dxy 38 1.900033 1 Zn dxz
32 -1.596601 1 Zn dxz 106 1.426536 1 Zn gxxxy
111 1.428608 1 Zn gxyyy 113 1.429063 1 Zn gxyzz
43 -1.322748 1 Zn dxy 50 0.990257 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.160090D+00
MO Center= -7.4D-01, -1.1D-15, 1.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.450344 1 Zn dxz 32 -3.745203 1 Zn dxz
50 2.352500 1 Zn dxz 37 -1.930132 1 Zn dxy
31 1.624309 1 Zn dxy 107 1.446558 1 Zn gxxxz
112 1.451857 1 Zn gxyyz 114 1.452327 1 Zn gxzzz
44 -1.343843 1 Zn dxz 49 -1.020286 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.227658D+00
MO Center= -4.8D-01, -7.1D-16, 2.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.881285 1 Zn dxx 132 2.568489 2 S s
7 -2.444881 1 Zn s 36 2.291964 1 Zn dxx
139 2.053491 2 S px 4 -2.008031 1 Zn s
30 -1.829646 1 Zn dxx 24 -1.779559 1 Zn px
15 1.641207 1 Zn px 125 -1.603606 2 S s
Vector 85 Occ=0.000000D+00 E= 2.386066D+00
MO Center= 6.0D-01, 5.2D-16, -2.6D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.337112 2 S s 7 2.282644 1 Zn s
132 -1.872337 2 S s 36 -1.744148 1 Zn dxx
30 1.724228 1 Zn dxx 4 -1.671689 1 Zn s
139 1.212272 2 S px 124 1.194833 2 S s
24 1.175150 1 Zn px 151 -1.082291 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.598330D+00
MO Center= 1.4D+00, -5.7D-16, 5.5D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.698010 2 S s 125 7.395139 2 S s
151 -3.483007 2 S dxx 154 -3.417478 2 S dyy
156 -3.427886 2 S dzz 123 -3.020996 2 S s
148 -2.822700 2 S dyy 145 -2.804078 2 S dxx
150 -2.806221 2 S dzz 7 1.462790 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772708D+00
MO Center= -7.6D-01, -1.7D-16, 8.5D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351977 1 Zn fxxy 76 1.322366 1 Zn fyyy
78 1.321931 1 Zn fyzz 13 -1.174769 1 Zn py
81 -0.801723 1 Zn fxxy 86 -0.805191 1 Zn fyyy
88 -0.805084 1 Zn fyzz 72 0.586845 1 Zn fxxz
77 0.574843 1 Zn fyyz 79 0.573644 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.773653D+00
MO Center= -7.6D-01, -1.1D-15, 2.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353214 1 Zn fxxz 77 1.322954 1 Zn fyyz
79 1.322648 1 Zn fzzz 14 -1.175728 1 Zn pz
82 -0.801359 1 Zn fxxz 87 -0.805038 1 Zn fyyz
89 -0.804922 1 Zn fzzz 71 -0.587381 1 Zn fxxy
76 -0.574368 1 Zn fyyy 78 -0.573487 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.895668D+00
MO Center= -6.4D-01, -3.2D-17, 2.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.542676 1 Zn fxyy 75 1.543402 1 Zn fxzz
70 1.363465 1 Zn fxxx 12 -1.277389 1 Zn px
4 1.187575 1 Zn s 80 -1.030176 1 Zn fxxx
7 -0.965856 1 Zn s 124 0.946476 2 S s
83 -0.829651 1 Zn fxyy 85 -0.829036 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.163913D+00
MO Center= -8.2D-01, -6.0D-15, 2.8D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.422201 1 Zn s 3 14.472107 1 Zn s
48 11.083472 1 Zn dxx 51 10.987097 1 Zn dyy
53 10.990766 1 Zn dzz 6 -10.694086 1 Zn s
5 9.039187 1 Zn s 57 5.914854 1 Zn dyy
59 5.911885 1 Zn dzz 54 5.872838 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.700076D+00
MO Center= -7.5D-01, -1.2D-16, -8.4D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.818226 1 Zn fyyz 87 -1.524390 1 Zn fyyz
79 -0.938114 1 Zn fzzz 89 0.511430 1 Zn fzzz
78 -0.355675 1 Zn fyzz 88 0.191837 1 Zn fyzz
67 0.146356 1 Zn fyyz 76 0.119623 1 Zn fyyy
86 -0.065760 1 Zn fyyy 69 -0.048843 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700077D+00
MO Center= -7.5D-01, 3.2D-16, -9.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.816920 1 Zn fyzz 88 -1.522939 1 Zn fyzz
76 -0.939420 1 Zn fyyy 86 0.512881 1 Zn fyyy
77 0.357479 1 Zn fyyz 87 -0.193843 1 Zn fyyz
68 0.146351 1 Zn fyzz 79 -0.117819 1 Zn fzzz
89 0.063754 1 Zn fzzz 66 -0.048848 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704398D+00
MO Center= -7.5D-01, -1.1D-16, -1.3D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.470070 1 Zn fxyz 84 -1.891667 1 Zn fxyz
73 1.542287 1 Zn fxyy 75 -1.539108 1 Zn fxzz
83 -0.842094 1 Zn fxyy 85 0.837687 1 Zn fxzz
64 0.180214 1 Zn fxyz 63 0.080061 1 Zn fxyy
65 -0.079969 1 Zn fxzz 155 0.061396 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704439D+00
MO Center= -7.5D-01, 2.7D-17, 1.2D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.081401 1 Zn fxyz 73 -1.735078 1 Zn fxyy
75 1.734997 1 Zn fxzz 84 -1.679867 1 Zn fxyz
83 0.945934 1 Zn fxyy 85 -0.945821 1 Zn fxzz
64 0.160030 1 Zn fxyz 63 -0.090109 1 Zn fxyy
65 0.090107 1 Zn fxzz 155 0.054748 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772579D+00
MO Center= -7.3D-01, 2.4D-16, -3.3D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.713519 1 Zn fxxy 81 -1.562505 1 Zn fxxy
72 1.176904 1 Zn fxxz 76 -0.688824 1 Zn fyyy
78 -0.691827 1 Zn fyzz 82 -0.677679 1 Zn fxxz
86 0.447649 1 Zn fyyy 88 0.449283 1 Zn fyzz
79 -0.301154 1 Zn fzzz 77 -0.292862 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.773260D+00
MO Center= -7.3D-01, 2.2D-16, -6.7D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713269 1 Zn fxxz 82 -1.561546 1 Zn fxxz
71 -1.176795 1 Zn fxxy 77 -0.687592 1 Zn fyyz
79 -0.690497 1 Zn fzzz 81 0.677280 1 Zn fxxy
87 0.446926 1 Zn fyyz 89 0.448509 1 Zn fzzz
78 0.305363 1 Zn fyzz 76 0.297102 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.983921D+00
MO Center= -6.7D-01, 1.2D-16, -3.3D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.721246 1 Zn fxyy 75 1.724749 1 Zn fxzz
83 -1.610002 1 Zn fxyy 85 -1.611996 1 Zn fxzz
48 1.399484 1 Zn dxx 70 -1.402518 1 Zn fxxx
125 -1.271786 2 S s 139 0.922560 2 S px
15 0.784239 1 Zn px 80 0.759725 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.008766D+00
MO Center= -7.5D-01, -9.4D-17, 8.4D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.695956 1 Zn dyz 40 -2.710510 1 Zn dyz
109 -2.390837 1 Zn gxxyz 116 -2.389537 1 Zn gyyyz
118 -2.389608 1 Zn gyzzz 33 -1.858251 1 Zn dyy
35 1.857484 1 Zn dzz 39 1.362999 1 Zn dyy
41 -1.362017 1 Zn dzz 108 1.202347 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.008789D+00
MO Center= -7.5D-01, -4.5D-16, 5.3D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.715667 1 Zn dyz 40 -2.724963 1 Zn dyz
109 -2.403645 1 Zn gxxyz 116 -2.403301 1 Zn gyyyz
118 -2.401327 1 Zn gyzzz 35 -1.861585 1 Zn dzz
33 1.834308 1 Zn dyy 41 1.371859 1 Zn dzz
39 -1.338603 1 Zn dyy 110 1.212829 1 Zn gxxzz
Vector 100 Occ=0.000000D+00 E= 6.039432D+00
MO Center= -7.6D-01, 7.7D-16, -3.7D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.923839 1 Zn dxy 37 -3.641140 1 Zn dxy
111 -3.163880 1 Zn gxyyy 113 -3.163698 1 Zn gxyzz
106 -3.129056 1 Zn gxxxy 32 2.135999 1 Zn dxz
38 -1.579555 1 Zn dxz 43 1.525120 1 Zn dxy
112 -1.372888 1 Zn gxyyz 114 -1.372364 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040727D+00
MO Center= -7.6D-01, -1.1D-16, -4.2D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.926554 1 Zn dxz 38 -3.644614 1 Zn dxz
112 -3.164991 1 Zn gxyyz 114 -3.164823 1 Zn gxzzz
107 -3.129873 1 Zn gxxxz 31 -2.137177 1 Zn dxy
37 1.581061 1 Zn dxy 44 1.526462 1 Zn dxz
111 1.373057 1 Zn gxyyy 113 1.372600 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119985D+00
MO Center= -8.1D-01, -3.1D-16, 8.0D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.282552 1 Zn dxx 36 -2.490137 1 Zn dxx
105 -2.048781 1 Zn gxxxx 117 2.016736 1 Zn gyyzz
33 -1.681222 1 Zn dyy 35 -1.664377 1 Zn dzz
7 1.637721 1 Zn s 132 -1.561469 2 S s
39 1.261635 1 Zn dyy 41 1.249046 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.110974D+00
MO Center= -7.5D-01, 2.1D-16, -3.3D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.526267 1 Zn gxxyz 108 2.522138 1 Zn gxxyy
110 -2.387601 1 Zn gxxzz 116 -1.066763 1 Zn gyyyz
94 -0.873743 1 Zn gxxyz 118 -0.775001 1 Zn gyzzz
115 -0.422903 1 Zn gyyyy 93 -0.408174 1 Zn gxxyy
119 0.395247 1 Zn gzzzz 95 0.368092 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.110995D+00
MO Center= -7.5D-01, -4.1D-17, -7.3D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.910927 1 Zn gxxyz 108 -2.770244 1 Zn gxxyy
110 2.758316 1 Zn gxxzz 118 -0.831889 1 Zn gyzzz
116 -0.804791 1 Zn gyyyz 94 -0.776451 1 Zn gxxyz
115 0.495796 1 Zn gyyyy 95 -0.438460 1 Zn gxxzz
93 0.435641 1 Zn gxxyy 119 -0.425460 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.111900D+00
MO Center= -7.5D-01, -6.0D-16, 1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.512901 1 Zn gxyyz 113 -2.336266 1 Zn gxyzz
114 -2.099281 1 Zn gxzzz 97 -1.029780 1 Zn gxyyz
111 0.951187 1 Zn gxyyy 98 0.369081 1 Zn gxyzz
99 0.331774 1 Zn gxzzz 106 -0.176497 1 Zn gxxxy
96 -0.150654 1 Zn gxyyy 107 -0.073379 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.111902D+00
MO Center= -7.5D-01, -1.8D-16, 8.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.422724 1 Zn gxyzz 112 2.567782 1 Zn gxyyz
111 -2.194619 1 Zn gxyyy 98 -1.015333 1 Zn gxyzz
114 -0.721317 1 Zn gxzzz 97 -0.406153 1 Zn gxyyz
96 0.347039 1 Zn gxyyy 107 -0.137757 1 Zn gxxxz
99 0.113841 1 Zn gxzzz 106 0.054962 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.113852D+00
MO Center= -7.5D-01, -1.8D-16, 5.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.988777 1 Zn gyyzz 119 -0.784554 1 Zn gzzzz
115 -0.747100 1 Zn gyyyy 102 -0.730517 1 Zn gyyzz
4 -0.529525 1 Zn s 109 0.255837 1 Zn gxxyz
110 0.204174 1 Zn gxxzz 48 -0.201500 1 Zn dxx
51 -0.200285 1 Zn dyy 53 -0.200664 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.113888D+00
MO Center= -7.5D-01, -4.7D-17, 1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.299198 1 Zn gyzzz 116 3.221686 1 Zn gyyyz
103 0.521079 1 Zn gyzzz 101 -0.509156 1 Zn gyyyz
109 0.227541 1 Zn gxxyz 108 0.123821 1 Zn gxxyy
110 -0.116958 1 Zn gxxzz 94 -0.036179 1 Zn gxxyz
115 -0.025160 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.116054D+00
MO Center= -7.5D-01, 4.7D-17, 6.2D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.226640 1 Zn gxxxy 113 -2.493920 1 Zn gxyzz
111 -2.326106 1 Zn gxyyy 107 1.399450 1 Zn gxxxz
114 -1.145043 1 Zn gxzzz 112 -0.673146 1 Zn gxyyz
91 -0.503381 1 Zn gxxxy 98 0.399648 1 Zn gxyzz
96 0.373081 1 Zn gxyyy 92 -0.218325 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117427D+00
MO Center= -7.5D-01, -1.2D-16, 3.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.228388 1 Zn gxxxz 114 -2.402434 1 Zn gxzzz
112 -2.271032 1 Zn gxyyz 106 -1.400238 1 Zn gxxxy
113 1.301982 1 Zn gxyzz 111 0.936340 1 Zn gxyyy
92 -0.503743 1 Zn gxxxz 99 0.385072 1 Zn gxzzz
97 0.364263 1 Zn gxyyz 91 0.218487 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.141788D+00
MO Center= -7.5D-01, -5.2D-17, 2.1D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.282628 1 Zn gxxzz 108 3.149924 1 Zn gxxyy
105 -1.206342 1 Zn gxxxx 117 -0.801412 1 Zn gyyzz
95 -0.534388 1 Zn gxxzz 93 -0.513189 1 Zn gxxyy
119 -0.415540 1 Zn gzzzz 48 -0.399280 1 Zn dxx
115 -0.392463 1 Zn gyyyy 3 0.303227 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.853618D+00
MO Center= -7.9D-01, -4.0D-14, 8.2D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.764525 1 Zn s 3 26.585887 1 Zn s
6 -24.041056 1 Zn s 48 19.584198 1 Zn dxx
51 19.441262 1 Zn dyy 53 19.445136 1 Zn dzz
108 -17.281811 1 Zn gxxyy 110 -17.273331 1 Zn gxxzz
117 -17.272346 1 Zn gyyzz 39 -11.731572 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.210036D+01
MO Center= 1.4D+00, -8.6D-17, 9.8D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.039345 2 S s 125 3.348719 2 S s
122 -3.192294 2 S s 145 -2.354428 2 S dxx
148 -2.352390 2 S dyy 150 -2.346961 2 S dzz
123 1.839387 2 S s 154 -1.665272 2 S dyy
156 -1.667735 2 S dzz 151 -1.631529 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553550D+01
MO Center= -7.9D-01, -2.7D-15, -1.3D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.279633 1 Zn pz 23 11.289268 1 Zn pz
72 -9.181093 1 Zn fxxz 77 -9.163175 1 Zn fyyz
79 -9.163367 1 Zn fzzz 17 6.851946 1 Zn pz
82 -6.004350 1 Zn fxxz 87 -6.011291 1 Zn fyyz
89 -6.011224 1 Zn fzzz 13 -5.658142 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553567D+01
MO Center= -7.9D-01, -1.1D-14, 2.2D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.271515 1 Zn py 22 11.282541 1 Zn py
71 -9.174725 1 Zn fxxy 76 -9.158030 1 Zn fyyy
78 -9.158208 1 Zn fyzz 16 6.847680 1 Zn py
81 -6.000875 1 Zn fxxy 86 -6.007458 1 Zn fyyy
88 -6.007394 1 Zn fyzz 14 5.654560 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558785D+01
MO Center= -7.6D-01, 3.3D-15, -5.3D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.142860 1 Zn gxxyz 116 2.142282 1 Zn gyyyz
118 2.142276 1 Zn gyzzz 40 1.986127 1 Zn dyz
94 -1.424796 1 Zn gxxyz 101 -1.422808 1 Zn gyyyz
103 -1.422798 1 Zn gyzzz 34 -1.000941 1 Zn dyz
108 -0.975235 1 Zn gxxyy 110 0.972114 1 Zn gxxzz
Vector 117 Occ=0.000000D+00 E= 1.558786D+01
MO Center= -7.6D-01, 3.8D-15, 1.8D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.947261 1 Zn gxxyz 116 1.946942 1 Zn gyyyz
118 1.946519 1 Zn gyzzz 40 1.804829 1 Zn dyz
94 -1.294742 1 Zn gxxyz 101 -1.293257 1 Zn gyyyz
103 -1.292597 1 Zn gyzzz 110 -1.090479 1 Zn gxxzz
119 -1.080142 1 Zn gzzzz 115 1.062063 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560440D+01
MO Center= -7.3D-01, -4.0D-14, -1.5D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.336826 1 Zn px 21 12.238357 1 Zn px
73 -10.051555 1 Zn fxyy 75 -10.052708 1 Zn fxzz
70 -9.858100 1 Zn fxxx 15 7.371180 1 Zn px
80 -6.447027 1 Zn fxxx 83 -6.410734 1 Zn fxyy
85 -6.410335 1 Zn fxzz 18 5.044596 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560753D+01
MO Center= -7.1D-01, 9.0D-14, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.628632 1 Zn gxxxy 111 2.627360 1 Zn gxyyy
113 2.627237 1 Zn gxyzz 37 2.474196 1 Zn dxy
91 -1.729258 1 Zn gxxxy 96 -1.733997 1 Zn gxyyy
98 -1.733822 1 Zn gxyzz 13 -1.282511 1 Zn py
31 -1.274025 1 Zn dxy 107 1.230376 1 Zn gxxxz
Vector 120 Occ=0.000000D+00 E= 1.560753D+01
MO Center= -7.1D-01, -4.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.631090 1 Zn gxxxz 112 2.629634 1 Zn gxyyz
114 2.629510 1 Zn gxzzz 38 2.476069 1 Zn dxz
92 -1.730169 1 Zn gxxxz 97 -1.734956 1 Zn gxyyz
99 -1.734780 1 Zn gxzzz 32 -1.275785 1 Zn dxz
106 -1.231360 1 Zn gxxxy 111 -1.230739 1 Zn gxyyy
Vector 121 Occ=0.000000D+00 E= 1.565767D+01
MO Center= -7.1D-01, -1.4D-15, 7.7D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.744735 1 Zn gxxxx 36 1.649175 1 Zn dxx
117 -1.606650 1 Zn gyyzz 102 1.105332 1 Zn gyyzz
90 -1.097919 1 Zn gxxxx 108 0.941817 1 Zn gxxyy
110 0.940943 1 Zn gxxzz 30 -0.931230 1 Zn dxx
39 -0.829442 1 Zn dyy 41 -0.829880 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573563D+01
MO Center= -7.5D-01, 1.6D-16, 1.0D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.507763 1 Zn fyyz 77 -1.433847 1 Zn fyyz
69 -0.833027 1 Zn fzzz 68 -0.719918 1 Zn fyzz
87 0.579356 1 Zn fyyz 79 0.473663 1 Zn fzzz
78 0.407463 1 Zn fyzz 66 0.245644 1 Zn fyyy
89 -0.195309 1 Zn fzzz 88 -0.168749 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573563D+01
MO Center= -7.5D-01, 3.8D-16, 7.7D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.503460 1 Zn fyzz 78 -1.427744 1 Zn fyzz
66 -0.837331 1 Zn fyyy 67 0.728375 1 Zn fyyz
88 0.580488 1 Zn fyzz 76 0.479768 1 Zn fyyy
77 -0.419489 1 Zn fyyz 69 -0.237188 1 Zn fzzz
86 -0.194178 1 Zn fyyy 87 0.166507 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, -8.0D-17, 5.0D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.283818 1 Zn fxyz 74 -1.877020 1 Zn fxyz
63 1.359195 1 Zn fxyy 65 -1.352871 1 Zn fxzz
73 -0.777756 1 Zn fxyy 75 0.772452 1 Zn fxzz
84 0.765573 1 Zn fxyz 83 0.317070 1 Zn fxyy
85 -0.315207 1 Zn fxzz 108 -0.076707 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573995D+01
MO Center= -7.5D-01, 1.5D-16, 3.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.712211 1 Zn fxyz 63 -1.642171 1 Zn fxyy
65 1.641783 1 Zn fxzz 74 -1.550297 1 Zn fxyz
73 0.938694 1 Zn fxyy 75 -0.938410 1 Zn fxzz
84 0.632319 1 Zn fxyz 83 -0.382877 1 Zn fxyy
85 0.382736 1 Zn fxzz 116 -0.025341 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575951D+01
MO Center= -7.7D-01, 9.0D-15, -1.9D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.597023 1 Zn gyyzz 108 7.533603 1 Zn gxxyy
110 7.528910 1 Zn gxxzz 6 7.048174 1 Zn s
4 -4.399445 1 Zn s 33 -4.011239 1 Zn dyy
35 -4.008730 1 Zn dzz 30 -3.974751 1 Zn dxx
115 3.801102 1 Zn gyyyy 119 3.796557 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577563D+01
MO Center= -7.6D-01, 2.7D-16, 1.1D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473757 1 Zn fxxy 71 -1.277814 1 Zn fxxy
62 1.073298 1 Zn fxxz 81 0.715848 1 Zn fxxy
68 -0.614594 1 Zn fyzz 66 -0.606052 1 Zn fyyy
72 -0.554413 1 Zn fxxz 78 0.520755 1 Zn fyzz
76 0.515882 1 Zn fyyy 82 0.310577 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577619D+01
MO Center= -7.6D-01, -8.5D-16, 2.2D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474074 1 Zn fxxz 72 -1.276749 1 Zn fxxz
61 -1.073436 1 Zn fxxy 82 0.716514 1 Zn fxxz
69 -0.610209 1 Zn fzzz 67 -0.601850 1 Zn fyyz
71 0.553945 1 Zn fxxy 79 0.519502 1 Zn fzzz
77 0.514734 1 Zn fyyz 81 -0.310887 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590184D+01
MO Center= -8.0D-01, -9.3D-18, 5.9D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.131705 1 Zn px 70 -2.081654 1 Zn fxxx
63 -1.680703 1 Zn fxyy 65 -1.687644 1 Zn fxzz
21 1.669141 1 Zn px 83 -1.550652 1 Zn fxyy
85 -1.552269 1 Zn fxzz 15 1.338151 1 Zn px
60 1.004600 1 Zn fxxx 18 0.904929 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726729D+01
MO Center= 1.4D+00, 5.2D-17, -1.1D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.262087 2 S pz 128 -1.111746 2 S pz
138 -0.868271 2 S pz 130 -0.547594 2 S py
141 0.539055 2 S pz 127 0.482365 2 S py
137 0.376725 2 S py 144 -0.366798 2 S pz
140 -0.233885 2 S py 135 0.215513 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728902D+01
MO Center= 1.4D+00, 3.8D-17, 2.0D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261572 2 S py 127 -1.112051 2 S py
137 -0.868885 2 S py 131 0.547371 2 S pz
140 0.539608 2 S py 128 -0.482497 2 S pz
138 -0.376992 2 S pz 143 -0.367218 2 S py
141 0.234125 2 S pz 134 0.215960 2 S py
Vector 132 Occ=0.000000D+00 E= 1.747275D+01
MO Center= 1.4D+00, 1.8D-18, 1.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398692 2 S px 126 -1.213489 2 S px
136 -1.072760 2 S px 139 0.924002 2 S px
12 0.812804 1 Zn px 15 0.609779 1 Zn px
21 0.562044 1 Zn px 70 -0.549120 1 Zn fxxx
83 -0.487736 1 Zn fxyy 85 -0.487609 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943861D+01
MO Center= -7.5D-01, 2.9D-15, -7.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.299113 1 Zn gxxyz 101 -3.563255 1 Zn gyyyz
109 -2.326187 1 Zn gxxyz 103 2.130488 1 Zn gyzzz
93 2.018848 1 Zn gxxyy 116 1.928907 1 Zn gyyyz
95 -1.861085 1 Zn gxxzz 118 -1.152799 1 Zn gyzzz
108 -1.094024 1 Zn gxxyy 110 1.005352 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943862D+01
MO Center= -7.5D-01, 4.6D-15, -9.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.352692 1 Zn gyyzz 94 -3.788682 1 Zn gxxyz
117 -2.344695 1 Zn gyyzz 93 2.100540 1 Zn gxxyy
95 -2.095488 1 Zn gxxzz 109 2.050008 1 Zn gxxyz
110 1.145017 1 Zn gxxzz 108 -1.125402 1 Zn gxxyy
100 -1.074062 1 Zn gyyyy 103 0.877238 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943867D+01
MO Center= -7.5D-01, -4.3D-15, 1.0D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.651241 1 Zn gxyyz 112 -4.140444 1 Zn gxyyz
98 -2.695325 1 Zn gxyzz 99 -2.425607 1 Zn gxzzz
113 1.458947 1 Zn gxyzz 114 1.312789 1 Zn gxzzz
96 1.203998 1 Zn gxyyy 111 -0.651228 1 Zn gxyyy
91 -0.306426 1 Zn gxxxy 106 0.166482 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943868D+01
MO Center= -7.5D-01, -2.6D-15, 7.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.492806 1 Zn gxyzz 113 -4.054942 1 Zn gxyzz
97 3.112952 1 Zn gxyyz 96 -2.595786 1 Zn gxyyy
112 -1.684357 1 Zn gxyyz 111 1.404644 1 Zn gxyyy
99 -0.790310 1 Zn gxzzz 114 0.427949 1 Zn gxzzz
92 -0.248089 1 Zn gxxxz 107 0.134788 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943902D+01
MO Center= -7.5D-01, 1.9D-17, 8.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.794241 1 Zn gxxyz 103 -3.345219 1 Zn gyzzz
109 -2.593805 1 Zn gxxyz 93 2.266395 1 Zn gxxyy
95 -2.087217 1 Zn gxxzz 118 1.811151 1 Zn gyzzz
101 1.747211 1 Zn gyyyz 108 -1.226163 1 Zn gxxyy
110 1.129252 1 Zn gxxzz 116 -0.945053 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943903D+01
MO Center= -7.5D-01, -8.6D-16, -2.5D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.437016 1 Zn gxxyz 102 3.728801 1 Zn gyyzz
93 -2.444642 1 Zn gxxyy 95 2.443985 1 Zn gxxzz
109 -2.400543 1 Zn gxxyz 117 -2.008555 1 Zn gyyzz
108 1.332212 1 Zn gxxyy 110 -1.312667 1 Zn gxxzz
104 -1.027566 1 Zn gzzzz 101 -0.942361 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944219D+01
MO Center= -7.5D-01, -6.1D-17, 3.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.751220 1 Zn gxxxy 98 -3.027527 1 Zn gxyzz
96 -2.732600 1 Zn gxyyy 106 -2.036733 1 Zn gxxxy
92 1.626837 1 Zn gxxxz 113 1.634910 1 Zn gxyzz
111 1.475337 1 Zn gxyyy 99 -1.422906 1 Zn gxzzz
107 -0.883294 1 Zn gxxxz 114 0.768505 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944307D+01
MO Center= -7.5D-01, -4.3D-17, 6.5D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.755631 1 Zn gxxxz 99 -2.868688 1 Zn gxzzz
97 -2.631816 1 Zn gxyyz 107 -2.039009 1 Zn gxxxz
98 1.716470 1 Zn gxyzz 91 -1.628718 1 Zn gxxxy
114 1.549087 1 Zn gxzzz 112 1.420930 1 Zn gxyyz
96 1.052368 1 Zn gxyyy 113 -0.927382 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945789D+01
MO Center= -7.5D-01, -3.0D-17, 2.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.969131 1 Zn gxxzz 93 3.786088 1 Zn gxxyy
110 -2.154849 1 Zn gxxzz 108 -2.055927 1 Zn gxxyy
90 -1.304288 1 Zn gxxxx 102 -0.974032 1 Zn gyyzz
105 0.722614 1 Zn gxxxx 117 0.509787 1 Zn gyyzz
104 -0.502904 1 Zn gzzzz 100 -0.472349 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491710D+01
MO Center= -7.5D-01, 2.8D-16, 1.6D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.189643 1 Zn py 14 3.929773 1 Zn pz
71 -3.700062 1 Zn fxxy 76 -3.702509 1 Zn fyyy
78 -3.702496 1 Zn fyzz 61 -3.439808 1 Zn fxxy
66 -3.438733 1 Zn fyyy 68 -3.438754 1 Zn fyzz
22 2.646698 1 Zn py 10 1.615002 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491713D+01
MO Center= -7.5D-01, 2.7D-16, -1.5D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.189306 1 Zn pz 13 -3.929625 1 Zn py
72 -3.699836 1 Zn fxxz 77 -3.702282 1 Zn fyyz
79 -3.702230 1 Zn fzzz 62 -3.439754 1 Zn fxxz
67 -3.438706 1 Zn fyyz 69 -3.438740 1 Zn fzzz
23 2.646428 1 Zn pz 11 1.614980 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501120D+01
MO Center= -7.5D-01, 1.6D-16, -2.0D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124109 1 Zn px 70 -4.133076 1 Zn fxxx
73 -4.096543 1 Zn fxyy 75 -4.096468 1 Zn fxzz
60 -3.746203 1 Zn fxxx 63 -3.758031 1 Zn fxyy
65 -3.758082 1 Zn fxzz 21 2.974023 1 Zn px
15 1.794640 1 Zn px 9 1.766605 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150409D+01
MO Center= -7.5D-01, 2.9D-16, -4.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.860626 1 Zn dyz 34 -16.634135 1 Zn dyz
94 14.111736 1 Zn gxxyz 101 14.112138 1 Zn gyyyz
103 14.112161 1 Zn gyzzz 109 10.462688 1 Zn gxxyz
116 10.462535 1 Zn gyyyz 118 10.462503 1 Zn gyzzz
40 -9.235681 1 Zn dyz 47 2.864961 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150410D+01
MO Center= -7.5D-01, -1.8D-16, 1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.950382 1 Zn dyy 47 -10.910214 1 Zn dzz
33 -8.331211 1 Zn dyy 35 8.302902 1 Zn dzz
93 7.040820 1 Zn gxxyy 95 -7.070897 1 Zn gxxzz
100 7.068606 1 Zn gyyyy 104 -7.043524 1 Zn gzzzz
46 5.704341 1 Zn dyz 108 5.218890 1 Zn gxxyy
Vector 147 Occ=0.000000D+00 E= 4.151350D+01
MO Center= -7.5D-01, 9.8D-16, 4.1D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.730662 1 Zn dxy 31 -15.804282 1 Zn dxy
91 13.384861 1 Zn gxxxy 96 13.387097 1 Zn gxyyy
98 13.387113 1 Zn gxyzz 106 9.939099 1 Zn gxxxy
111 9.936453 1 Zn gxyyy 113 9.936437 1 Zn gxyzz
44 8.969543 1 Zn dxz 37 -8.737179 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151404D+01
MO Center= -7.5D-01, -3.5D-17, -6.1D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.730616 1 Zn dxz 32 -15.804401 1 Zn dxz
92 13.384877 1 Zn gxxxz 97 13.387164 1 Zn gxyyz
99 13.387178 1 Zn gxzzz 107 9.939147 1 Zn gxxxz
112 9.936426 1 Zn gxyyz 114 9.936412 1 Zn gxzzz
43 -8.969522 1 Zn dxy 38 -8.737129 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153600D+01
MO Center= -7.5D-01, -9.6D-16, 1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.040724 1 Zn dxx 30 -9.974125 1 Zn dxx
90 8.417436 1 Zn gxxxx 102 -8.429373 1 Zn gyyzz
47 -6.538480 1 Zn dzz 45 -6.480516 1 Zn dyy
105 6.269206 1 Zn gxxxx 117 -6.281790 1 Zn gyyzz
36 -5.472675 1 Zn dxx 35 5.024617 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650834D+01
MO Center= -7.6D-01, 1.2D-14, -1.2D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.116183 1 Zn gxxyy 110 28.115325 1 Zn gxxzz
117 28.118840 1 Zn gyyzz 30 -21.382609 1 Zn dxx
33 -21.391092 1 Zn dyy 35 -21.389818 1 Zn dzz
93 20.717824 1 Zn gxxyy 95 20.717125 1 Zn gxxzz
102 20.719400 1 Zn gyyzz 6 17.291929 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457105D+01
MO Center= -7.5D-01, 3.0D-14, -2.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877270 1 Zn s 30 -26.250209 1 Zn dxx
33 -26.230405 1 Zn dyy 35 -26.230100 1 Zn dzz
108 25.423923 1 Zn gxxyy 110 25.423713 1 Zn gxxzz
117 25.415736 1 Zn gyyzz 3 20.813754 1 Zn s
6 20.064715 1 Zn s 5 -15.674351 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945672D+02
MO Center= 1.4D+00, -8.1D-19, 4.6D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948934 2 S s 122 -1.733965 2 S s
120 -1.553651 2 S s 124 1.171202 2 S s
123 0.862981 2 S s 125 0.799467 2 S s
145 -0.577934 2 S dxx 148 -0.576648 2 S dyy
150 -0.576579 2 S dzz 154 -0.391182 2 S dyy
Line search:
step= 1.00 grad=-1.4D-05 hess= 8.4D-06 energy= -2177.260834 mode=downhill
new step= 0.86 predicted energy= -2177.260834
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 Zn 30.0000 -0.75299181 0.00000000 0.00000000
2 S 16.0000 1.43592399 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 116.0415031684
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7276000888 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2608339418 5.88D-04 1.16D-04 1003.4
2 -2177.2608340045 4.67D-05 8.42D-06 1037.2
Total DFT energy = -2177.260834004477
One electron energy = -3252.137111298280
Coulomb energy = 1055.421350457013
Exchange-Corr. energy = -96.586576331594
Nuclear repulsion energy = 116.041503168384
Numeric. integr. density = 44.999999975949
Total iterative time = 42.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496838D+02
MO Center= -7.5D-01, 1.5D-20, -6.4D-20, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028614 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015392D+01
MO Center= 1.4D+00, -7.3D-19, -1.8D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410784 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318007D+01
MO Center= -7.5D-01, 1.2D-16, 1.2D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980258 1 Zn s 3 -0.049766 1 Zn s
108 0.029618 1 Zn gxxyy 110 0.029597 1 Zn gxxzz
117 0.029601 1 Zn gyyzz 4 0.025763 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816270D+01
MO Center= -7.5D-01, -4.1D-16, -1.6D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915931 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816203D+01
MO Center= -7.5D-01, 2.2D-15, -5.1D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915930 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816161D+01
MO Center= -7.5D-01, -2.2D-15, 4.9D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998427 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.511834D+00
MO Center= 1.4D+00, -1.6D-16, 2.8D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594476 2 S s 122 0.519595 2 S s
121 -0.320898 2 S s 120 -0.119791 2 S s
124 0.028138 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442707D+00
MO Center= 1.4D+00, 3.7D-16, 1.5D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650105 2 S py 127 0.348698 2 S py
131 0.282068 2 S pz 128 0.151293 2 S pz
137 0.049192 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432390D+00
MO Center= 1.4D+00, -2.3D-16, 1.1D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708522 2 S px 126 0.379481 2 S px
136 0.055579 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425082D+00
MO Center= 1.4D+00, 1.7D-16, -4.4D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650425 2 S pz 128 0.348912 2 S pz
130 -0.282206 2 S py 127 -0.151386 2 S py
138 0.047939 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.382041D+00
MO Center= -7.6D-01, 3.9D-16, -2.7D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640146 1 Zn s 4 0.365928 1 Zn s
30 0.169492 1 Zn dxx 33 0.169606 1 Zn dyy
35 0.169275 1 Zn dzz 5 -0.115583 1 Zn s
48 0.097796 1 Zn dxx 51 0.097629 1 Zn dyy
53 0.097627 1 Zn dzz 2 -0.076082 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761890D+00
MO Center= -7.5D-01, 1.1D-15, 3.8D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892312 1 Zn py 14 0.387157 1 Zn pz
22 -0.035341 1 Zn py 19 -0.029035 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.761492D+00
MO Center= -7.5D-01, -2.5D-17, -2.6D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975014 1 Zn px 21 -0.036415 1 Zn px
18 -0.032376 1 Zn px 73 0.025074 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, -7.3D-16, 1.9D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892473 1 Zn pz 13 -0.387227 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029059 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022591D+00
MO Center= 9.2D-01, -1.6D-16, 2.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590707 2 S s 30 0.385784 1 Zn dxx
123 -0.327624 2 S s 125 0.249993 2 S s
33 -0.188184 1 Zn dyy 35 -0.188322 1 Zn dzz
122 -0.184572 2 S s 121 0.089909 2 S s
151 0.071789 2 S dxx 154 0.059600 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540870D-01
MO Center= -7.5D-01, 3.4D-16, 7.4D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532908 1 Zn dxy 32 0.665101 1 Zn dxz
49 0.181573 1 Zn dxy 50 0.078781 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523812D-01
MO Center= -7.5D-01, -1.6D-15, 4.4D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533334 1 Zn dxz 31 -0.665286 1 Zn dxy
50 0.180704 1 Zn dxz 49 -0.078404 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516924D-01
MO Center= -7.5D-01, 7.6D-16, -1.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222537 1 Zn dyz 33 0.596226 1 Zn dyy
35 -0.546884 1 Zn dzz 52 0.141827 1 Zn dyz
51 0.070122 1 Zn dyy 53 -0.062490 1 Zn dzz
30 -0.047592 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516531D-01
MO Center= -7.5D-01, 6.6D-17, 3.3D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144872 1 Zn dyz 33 -0.612227 1 Zn dyy
35 0.612194 1 Zn dzz 52 0.132720 1 Zn dyz
51 -0.070980 1 Zn dyy 53 0.070961 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393239D-01
MO Center= -3.6D-01, -2.0D-15, 1.6D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874338 1 Zn dxx 35 -0.475903 1 Zn dzz
33 -0.412951 1 Zn dyy 124 -0.284277 2 S s
123 0.154578 2 S s 125 -0.122540 2 S s
48 0.100434 1 Zn dxx 122 0.088051 2 S s
34 0.067296 1 Zn dyz 53 -0.062917 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146304D-01
MO Center= 8.3D-01, -4.7D-16, 5.0D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453756 2 S px 4 0.323125 1 Zn s
136 0.224685 2 S px 125 0.177777 2 S s
124 0.163156 2 S s 3 0.161688 1 Zn s
129 -0.157269 2 S px 142 0.121574 2 S px
35 -0.090645 1 Zn dzz 123 -0.087141 2 S s
Vector 22 Occ=1.000000D+00 E=-5.848023D-01
MO Center= 1.3D+00, 1.8D-15, 9.2D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564561 2 S py 137 0.274085 2 S py
141 0.244954 2 S pz 143 0.241545 2 S py
130 -0.185510 2 S py 31 -0.145520 1 Zn dxy
138 0.118921 2 S pz 144 0.104802 2 S pz
127 -0.095158 2 S py 131 -0.080490 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449354D-01
MO Center= 1.3D+00, 2.3D-15, -6.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548729 2 S pz 138 0.265438 2 S pz
144 0.256433 2 S pz 140 -0.238084 2 S py
131 -0.180377 2 S pz 32 -0.140708 1 Zn dxz
137 -0.115170 2 S py 143 -0.111263 2 S py
128 -0.093162 2 S pz 130 0.078263 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577092D-01
MO Center= -8.7D-01, 1.3D-14, -3.1D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408233 1 Zn s 139 -0.313910 2 S px
15 0.189311 1 Zn px 142 -0.183198 2 S px
18 0.162488 1 Zn px 30 -0.156050 1 Zn dxx
136 -0.153777 2 S px 3 0.149532 1 Zn s
129 0.103120 2 S px 51 -0.091235 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191060D-01
MO Center= -8.1D-01, -2.8D-15, -3.4D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470595 1 Zn py 16 0.361559 1 Zn py
19 0.301620 1 Zn py 26 0.204189 1 Zn pz
140 -0.158753 2 S py 17 0.156768 1 Zn pz
143 -0.144360 2 S py 20 0.130990 1 Zn pz
152 -0.101731 2 S dxy 137 -0.079000 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136567D-01
MO Center= -8.3D-01, 1.1D-14, -2.9D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494934 1 Zn pz 17 0.347717 1 Zn pz
20 0.290311 1 Zn pz 25 -0.214744 1 Zn py
141 -0.168409 2 S pz 144 -0.156684 2 S pz
16 -0.150975 1 Zn py 19 -0.125847 1 Zn py
56 -0.088647 1 Zn dxz 153 -0.088733 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.355957D-01
MO Center= -7.6D-01, -1.3D-14, 1.2D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146681 2 S s 24 1.116919 1 Zn px
7 1.094055 1 Zn s 27 0.437874 1 Zn px
125 -0.381685 2 S s 133 0.334402 2 S px
142 0.258648 2 S px 124 -0.233704 2 S s
8 0.225728 1 Zn s 54 -0.201233 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200210D-01
MO Center= -1.3D+00, 1.0D-12, -1.9D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167667 1 Zn s 4 0.453189 1 Zn s
132 0.208386 2 S s 24 -0.205525 1 Zn px
133 -0.141894 2 S px 5 0.139433 1 Zn s
142 -0.137133 2 S px 48 -0.111788 1 Zn dxx
30 -0.107397 1 Zn dxx 51 -0.107170 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.827156D-02
MO Center= -2.5D-01, -1.2D-13, -4.9D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915329 1 Zn py 29 0.396960 1 Zn pz
134 0.294191 2 S py 25 -0.248571 1 Zn py
16 -0.216587 1 Zn py 19 -0.177002 1 Zn py
55 -0.160321 1 Zn dxy 135 0.127618 2 S pz
26 -0.107797 1 Zn pz 152 0.106217 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443508D-02
MO Center= -2.8D-01, -6.4D-13, 1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923991 1 Zn pz 28 -0.400751 1 Zn py
135 0.272022 2 S pz 26 -0.248762 1 Zn pz
17 -0.222076 1 Zn pz 20 -0.181635 1 Zn pz
56 -0.135504 1 Zn dxz 134 -0.117943 2 S py
25 0.107894 1 Zn py 16 0.096355 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736078D-02
MO Center= 1.5D+00, 6.6D-13, -1.2D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.525227 1 Zn s 132 -2.076068 2 S s
24 1.638547 1 Zn px 142 0.838531 2 S px
27 -0.720212 1 Zn px 8 -0.349360 1 Zn s
133 -0.307695 2 S px 54 -0.263048 1 Zn dxx
15 0.148135 1 Zn px 57 -0.144684 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262149D-02
MO Center= -4.0D-01, 1.9D-12, -2.8D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144329 2 S px 27 -1.148846 1 Zn px
132 -1.068994 2 S s 24 0.977729 1 Zn px
59 0.608350 1 Zn dzz 57 0.598020 1 Zn dyy
54 0.413126 1 Zn dxx 8 0.350186 1 Zn s
142 -0.340708 2 S px 51 0.214197 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865921D-02
MO Center= 4.9D-01, -6.7D-13, -2.9D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009934 2 S py 143 -1.034851 2 S py
135 0.872262 2 S pz 28 -0.636628 1 Zn py
25 -0.490514 1 Zn py 55 0.485001 1 Zn dxy
144 -0.449098 2 S pz 29 -0.276295 1 Zn pz
26 -0.212868 1 Zn pz 56 0.210472 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468444D-02
MO Center= 5.0D-01, -1.4D-12, 3.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009344 2 S pz 144 -1.034843 2 S pz
134 -0.872008 2 S py 29 -0.662237 1 Zn pz
56 0.480479 1 Zn dxz 143 0.449100 2 S py
26 -0.440455 1 Zn pz 28 0.287383 1 Zn py
55 -0.208523 1 Zn dxy 17 0.192037 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.371956D-02
MO Center= -6.4D-01, 8.8D-15, -5.1D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197110 1 Zn dyz 57 -0.641685 1 Zn dyy
59 0.641554 1 Zn dzz 155 0.153163 2 S dyz
52 -0.104541 1 Zn dyz 40 -0.098738 1 Zn dyz
154 -0.082113 2 S dyy 156 0.082081 2 S dzz
34 -0.078497 1 Zn dyz 51 0.055983 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341401D-02
MO Center= -6.4D-01, 1.9D-14, -6.2D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277419 1 Zn dyz 7 -0.822096 1 Zn s
57 0.663288 1 Zn dyy 59 -0.528365 1 Zn dzz
132 0.418774 2 S s 133 -0.191875 2 S px
8 0.181912 1 Zn s 155 0.166869 2 S dyz
24 -0.124630 1 Zn px 52 -0.110498 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.285019D-02
MO Center= -7.9D-03, 1.1D-13, 1.7D-13, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.843911 1 Zn s 8 -3.540306 1 Zn s
132 1.588778 2 S s 54 -1.479207 1 Zn dxx
59 -1.306542 1 Zn dzz 57 -1.270119 1 Zn dyy
133 0.866031 2 S px 142 -0.814552 2 S px
27 -0.542799 1 Zn px 48 -0.527498 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164865D-02
MO Center= -4.9D-02, 1.6D-13, -8.0D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.258038 1 Zn s 132 -9.347862 2 S s
133 3.650758 2 S px 24 3.021643 1 Zn px
125 1.600292 2 S s 8 -0.911591 1 Zn s
27 0.881322 1 Zn px 59 -0.647759 1 Zn dzz
57 -0.559680 1 Zn dyy 54 -0.453920 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.787756D-03
MO Center= -5.7D-01, -4.4D-14, 1.7D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661398 1 Zn dxy 28 0.738741 1 Zn py
56 0.720781 1 Zn dxz 134 -0.558457 2 S py
25 -0.420209 1 Zn py 29 0.320490 1 Zn pz
152 -0.314179 2 S dxy 16 0.298635 1 Zn py
143 -0.275417 2 S py 135 -0.242275 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003858D-02
MO Center= -5.8D-01, -5.7D-13, 1.3D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721498 1 Zn dxz 55 -0.746839 1 Zn dxy
29 0.710131 1 Zn pz 135 -0.515560 2 S pz
26 -0.406416 1 Zn pz 144 -0.335922 2 S pz
17 0.317569 1 Zn pz 28 -0.308084 1 Zn py
153 -0.275805 2 S dxz 20 0.253081 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105378D-02
MO Center= -3.7D-01, -4.1D-13, 9.4D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071069 1 Zn pz 56 1.015670 1 Zn dxz
25 -0.897925 1 Zn py 29 -0.829836 1 Zn pz
17 -0.805911 1 Zn pz 20 -0.649586 1 Zn pz
144 -0.487379 2 S pz 55 -0.440368 1 Zn dxy
28 0.359765 1 Zn py 16 0.349450 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146187D-02
MO Center= -4.0D-01, -6.6D-14, 1.1D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059069 1 Zn py 55 0.990884 1 Zn dxy
26 0.892723 1 Zn pz 28 -0.838173 1 Zn py
16 -0.805215 1 Zn py 19 -0.649074 1 Zn py
143 -0.512886 2 S py 56 0.429583 1 Zn dxz
29 -0.363412 1 Zn pz 17 -0.349065 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554618D-02
MO Center= -6.0D-02, 7.2D-14, -1.4D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.378745 2 S s 7 7.929375 1 Zn s
24 5.811001 1 Zn px 133 4.386862 2 S px
54 1.289712 1 Zn dxx 4 1.049045 1 Zn s
15 -0.999327 1 Zn px 18 -0.896974 1 Zn px
27 -0.821698 1 Zn px 5 0.708344 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152356D-01
MO Center= 8.4D-01, -3.1D-16, -5.7D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526542 1 Zn s 132 -6.436503 2 S s
24 4.988850 1 Zn px 125 -4.008691 2 S s
142 3.169480 2 S px 59 -2.399353 1 Zn dzz
57 -2.371758 1 Zn dyy 5 -1.353811 1 Zn s
4 -1.341001 1 Zn s 8 -1.063413 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702157D-01
MO Center= -1.1D+00, -1.3D-13, 1.6D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.438809 1 Zn s 54 -6.197457 1 Zn dxx
132 4.443509 2 S s 57 -3.932737 1 Zn dyy
59 -3.937809 1 Zn dzz 24 -2.723415 1 Zn px
8 -2.591309 1 Zn s 142 -2.201005 2 S px
5 -2.025074 1 Zn s 125 1.683015 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043298D-01
MO Center= 1.5D+00, 3.4D-14, 2.1D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519369 2 S py 134 -2.023593 2 S py
144 1.093084 2 S pz 135 -0.877982 2 S pz
140 -0.820330 2 S py 152 0.464946 2 S dxy
28 0.416503 1 Zn py 141 -0.355919 2 S pz
55 0.220544 1 Zn dxy 153 0.201732 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132503D-01
MO Center= 1.5D+00, 3.2D-15, -6.6D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616065 2 S pz 135 -2.067587 2 S pz
143 -1.135049 2 S py 134 0.897075 2 S py
141 -0.869809 2 S pz 29 0.428633 1 Zn pz
153 0.398444 2 S dxz 140 0.377389 2 S py
28 -0.185974 1 Zn py 152 -0.172869 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173865D-01
MO Center= 5.3D-01, 7.3D-15, -2.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.054349 1 Zn s 132 -8.097104 2 S s
133 4.221006 2 S px 24 3.751966 1 Zn px
57 -2.591170 1 Zn dyy 59 -2.545377 1 Zn dzz
142 -1.869153 2 S px 125 1.609206 2 S s
8 -1.179873 1 Zn s 139 0.882832 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407035D-01
MO Center= 1.3D+00, -2.5D-15, 6.7D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122411 2 S dyz 156 -0.574612 2 S dzz
7 -0.506383 1 Zn s 133 -0.469120 2 S px
154 0.469659 2 S dyy 142 0.464114 2 S px
125 0.390444 2 S s 58 -0.383844 1 Zn dyz
24 -0.324066 1 Zn px 4 -0.234307 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417592D-01
MO Center= 1.3D+00, 1.2D-15, -2.0D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057595 2 S dyz 154 -0.568138 2 S dyy
156 0.568434 2 S dzz 58 -0.359663 1 Zn dyz
149 0.222181 2 S dyz 57 0.193388 1 Zn dyy
59 -0.193146 1 Zn dzz 148 -0.119357 2 S dyy
150 0.119414 2 S dzz 84 0.095099 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001893D-01
MO Center= 1.2D+00, 7.3D-14, -2.9D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960979 2 S s 132 -2.400856 2 S s
124 -2.085195 2 S s 7 1.830983 1 Zn s
151 -1.818028 2 S dxx 54 -1.807484 1 Zn dxx
154 -1.292086 2 S dyy 156 -1.171955 2 S dzz
24 -1.107951 1 Zn px 59 -0.793561 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045688D-01
MO Center= 8.2D-01, -5.3D-14, -2.2D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675285 1 Zn dxy 143 -1.525923 2 S py
152 1.242534 2 S dxy 49 -0.750872 1 Zn dxy
56 0.726885 1 Zn dxz 144 -0.662088 2 S pz
153 0.539121 2 S dxz 134 0.514966 2 S py
31 0.389172 1 Zn dxy 50 -0.325795 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191872D-01
MO Center= 8.1D-01, 7.1D-15, -1.7D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652739 1 Zn dxz 144 -1.396252 2 S pz
153 1.258186 2 S dxz 50 -0.824539 1 Zn dxz
55 -0.717108 1 Zn dxy 143 0.605814 2 S py
152 -0.545914 2 S dxy 135 0.433458 2 S pz
32 0.428318 1 Zn dxz 49 0.357759 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885509D-01
MO Center= 6.9D-01, 2.3D-15, -9.1D-15, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.560167 2 S s 7 -3.745944 1 Zn s
4 3.524525 1 Zn s 142 -3.288290 2 S px
5 3.144409 1 Zn s 57 2.425532 1 Zn dyy
59 2.120356 1 Zn dzz 24 -2.020830 1 Zn px
124 -1.927053 2 S s 132 1.709892 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894594D-01
MO Center= -7.6D-01, -8.7D-16, 6.8D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878667 1 Zn dyz 58 -1.071691 1 Zn dyz
51 -1.001275 1 Zn dyy 53 1.000815 1 Zn dzz
34 -0.961683 1 Zn dyz 57 0.572124 1 Zn dyy
59 -0.569967 1 Zn dzz 33 0.512115 1 Zn dyy
35 -0.512747 1 Zn dzz 40 0.488766 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896619D-01
MO Center= -6.3D-01, -4.6D-15, 1.2D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.380744 2 S s 52 1.916399 1 Zn dyz
59 1.145870 1 Zn dzz 58 -1.094976 1 Zn dyz
7 -1.070257 1 Zn s 53 -1.032714 1 Zn dzz
4 0.997362 1 Zn s 142 -0.994177 2 S px
34 -0.981127 1 Zn dyz 5 0.886777 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648236D-01
MO Center= -4.6D-01, 1.1D-15, 4.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580623 1 Zn dxy 55 -1.423843 1 Zn dxy
31 -1.240517 1 Zn dxy 50 1.119716 1 Zn dxz
152 0.707264 2 S dxy 37 0.632679 1 Zn dxy
56 -0.617797 1 Zn dxz 32 -0.538253 1 Zn dxz
134 0.386584 2 S py 153 0.306878 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.720367D-01
MO Center= -4.3D-01, -5.3D-15, 1.2D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.555102 1 Zn dxz 56 -1.376365 1 Zn dxz
32 -1.228196 1 Zn dxz 49 -1.108643 1 Zn dxy
153 0.750157 2 S dxz 38 0.627554 1 Zn dxz
55 0.597197 1 Zn dxy 31 0.532907 1 Zn dxy
135 0.375875 2 S pz 152 -0.325488 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.174531D-01
MO Center= -8.3D-01, 3.1D-14, -3.0D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.447974 1 Zn s 5 -9.838717 1 Zn s
4 -9.135987 1 Zn s 54 -7.977691 1 Zn dxx
57 -7.496530 1 Zn dyy 59 -7.498030 1 Zn dzz
125 3.203550 2 S s 3 -3.135481 1 Zn s
6 -1.987368 1 Zn s 33 1.905831 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.489194D-01
MO Center= -4.7D-01, -1.6D-14, -1.8D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.547807 1 Zn s 132 -5.134024 2 S s
24 3.476173 1 Zn px 133 2.797066 2 S px
125 2.755324 2 S s 48 -2.585185 1 Zn dxx
15 -2.458512 1 Zn px 18 -1.887782 1 Zn px
142 -1.666939 2 S px 4 1.532363 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.616523D-01
MO Center= -7.7D-01, 3.4D-15, -7.2D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.379411 1 Zn fxxy 16 1.328596 1 Zn py
86 -1.244676 1 Zn fyyy 88 -1.244259 1 Zn fyzz
25 -1.073543 1 Zn py 19 0.815721 1 Zn py
13 0.714103 1 Zn py 82 -0.598796 1 Zn fxxz
17 0.576789 1 Zn pz 87 -0.541803 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.628526D-01
MO Center= -7.7D-01, -2.6D-14, 5.8D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.375722 1 Zn fxxz 17 1.328770 1 Zn pz
87 -1.246928 1 Zn fyyz 89 -1.245894 1 Zn fzzz
26 -1.075401 1 Zn pz 20 0.815877 1 Zn pz
14 0.714063 1 Zn pz 81 0.597205 1 Zn fxxy
16 -0.576766 1 Zn py 86 0.541462 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.116495D-01
MO Center= -4.3D-01, 1.2D-15, -7.6D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.960201 1 Zn dxx 4 2.445604 1 Zn s
132 -2.315148 2 S s 5 2.205657 1 Zn s
57 1.344882 1 Zn dyy 59 1.342296 1 Zn dzz
83 -1.092543 1 Zn fxyy 85 -1.088227 1 Zn fxzz
24 0.930278 1 Zn px 80 -0.908650 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.294416D+00
MO Center= 1.3D+00, -4.7D-15, 9.2D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.255176 2 S s 151 -3.798135 2 S dxx
154 -3.672487 2 S dyy 156 -3.648666 2 S dzz
132 -1.776657 2 S s 123 -1.550583 2 S s
4 1.316514 1 Zn s 142 -1.188648 2 S px
54 -0.930434 1 Zn dxx 7 0.818445 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.352734D+00
MO Center= 2.8D-01, 4.4D-15, 1.1D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.578946 1 Zn fxxy 140 1.127370 2 S py
143 -1.124745 2 S py 137 -1.054621 2 S py
82 0.685261 1 Zn fxxz 134 0.627267 2 S py
86 -0.510241 1 Zn fyyy 88 -0.486934 1 Zn fyzz
141 0.489169 2 S pz 144 -0.488029 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.366345D+00
MO Center= -7.1D-01, 2.0D-15, -4.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.685577 1 Zn fxyz 83 -1.497254 1 Zn fxyy
85 1.496425 1 Zn fxzz 74 -0.221910 1 Zn fxyz
149 -0.145546 2 S dyz 73 0.123708 1 Zn fxyy
75 -0.123660 1 Zn fxzz 148 0.081315 2 S dyy
150 -0.080916 2 S dzz 64 0.075481 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366354D+00
MO Center= -7.1D-01, 2.5D-14, -6.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.993361 1 Zn fxyz 83 1.362501 1 Zn fxyy
85 -1.322765 1 Zn fxzz 74 -0.247337 1 Zn fxyz
149 -0.161921 2 S dyz 4 0.135512 1 Zn s
73 -0.112087 1 Zn fxyy 75 0.109792 1 Zn fxzz
5 0.101057 1 Zn s 64 0.084132 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366879D+00
MO Center= -7.5D-01, -1.2D-14, 7.0D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.313345 1 Zn fyzz 87 0.865799 1 Zn fyyz
86 -0.794926 1 Zn fyyy 89 -0.256204 1 Zn fzzz
78 -0.192734 1 Zn fyzz 82 -0.088139 1 Zn fxxz
19 0.074680 1 Zn py 77 -0.071421 1 Zn fyyz
68 0.065401 1 Zn fyzz 76 0.064327 1 Zn fyyy
Vector 69 Occ=0.000000D+00 E= 1.366901D+00
MO Center= -7.5D-01, -1.7D-14, 4.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.322705 1 Zn fyyz 88 -0.851965 1 Zn fyzz
89 -0.788874 1 Zn fzzz 86 0.271331 1 Zn fyyy
77 -0.193657 1 Zn fyyz 20 0.072525 1 Zn pz
78 0.069894 1 Zn fyzz 67 0.065604 1 Zn fyyz
79 0.063683 1 Zn fzzz 17 -0.063104 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 1.372756D+00
MO Center= 1.4D-01, 2.8D-17, -3.3D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.692976 1 Zn fxxz 144 -1.016108 2 S pz
141 1.001581 2 S pz 138 -0.961474 2 S pz
81 -0.734904 1 Zn fxxy 135 0.562728 2 S pz
89 -0.549547 1 Zn fzzz 87 -0.490850 1 Zn fyyz
143 0.440857 2 S py 140 -0.434552 2 S py
Vector 71 Occ=0.000000D+00 E= 1.493191D+00
MO Center= 4.7D-01, 1.0D-15, -2.1D-17, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.505159 1 Zn s 5 5.194329 1 Zn s
7 -3.135215 1 Zn s 57 3.102552 1 Zn dyy
59 3.101924 1 Zn dzz 3 3.063756 1 Zn s
54 2.806512 1 Zn dxx 48 2.555238 1 Zn dxx
51 2.152906 1 Zn dyy 53 2.155284 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.548793D+00
MO Center= 7.0D-01, -2.1D-15, 1.2D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.517478 1 Zn fxxy 140 -1.518694 2 S py
137 1.276540 2 S py 143 1.125366 2 S py
82 0.658446 1 Zn fxxz 134 -0.657286 2 S py
141 -0.658969 2 S pz 138 0.553897 2 S pz
144 0.488301 2 S pz 86 -0.435380 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.576187D+00
MO Center= 8.3D-01, 1.5D-15, -1.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.583951 2 S pz 82 -1.402487 1 Zn fxxz
138 -1.350575 2 S pz 144 -1.168067 2 S pz
140 -0.687285 2 S py 135 0.680441 2 S pz
81 0.608542 1 Zn fxxy 137 0.586022 2 S py
143 0.506832 2 S py 87 0.401327 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.607659D+00
MO Center= -4.5D-01, 9.0D-15, -5.5D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.933189 1 Zn s 5 10.468483 1 Zn s
7 -7.096337 1 Zn s 54 6.807797 1 Zn dxx
57 6.590403 1 Zn dyy 59 6.595603 1 Zn dzz
3 6.327280 1 Zn s 48 4.936071 1 Zn dxx
51 4.806490 1 Zn dyy 53 4.803376 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.868775D+00
MO Center= 6.1D-01, 6.8D-16, -2.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.944657 2 S px 4 1.594843 1 Zn s
48 1.550606 1 Zn dxx 85 -1.541329 1 Zn fxzz
83 -1.414535 1 Zn fxyy 136 -0.987909 2 S px
151 -0.964247 2 S dxx 15 0.894528 1 Zn px
3 0.847474 1 Zn s 5 0.788187 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.909844D+00
MO Center= 1.4D+00, -1.5D-17, -2.2D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.306752 2 S dyz 155 -0.824363 2 S dyz
148 -0.697344 2 S dyy 150 0.697460 2 S dzz
154 0.440254 2 S dyy 156 -0.439663 2 S dzz
84 0.361491 1 Zn fxyz 85 0.193437 1 Zn fxzz
83 -0.192417 1 Zn fxyy 58 0.093762 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.913762D+00
MO Center= 1.3D+00, -3.8D-16, -3.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.318354 2 S dyz 155 -0.830523 2 S dyz
139 -0.796892 2 S px 83 0.718234 1 Zn fxyy
156 0.708806 2 S dzz 148 0.690354 2 S dyy
151 0.567650 2 S dxx 48 -0.562607 1 Zn dxx
150 -0.545036 2 S dzz 124 -0.429890 2 S s
Vector 78 Occ=0.000000D+00 E= 2.027856D+00
MO Center= 1.3D+00, -9.2D-16, -1.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724169 2 S dxy 152 -1.466926 2 S dxy
147 0.748110 2 S dxz 81 -0.739584 1 Zn fxxy
153 -0.636493 2 S dxz 49 -0.504016 1 Zn dxy
37 -0.363936 1 Zn dxy 31 0.356814 1 Zn dxy
82 -0.320903 1 Zn fxxz 86 0.304370 1 Zn fyyy
Vector 79 Occ=0.000000D+00 E= 2.065582D+00
MO Center= 1.3D+00, 6.3D-16, -1.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.726763 2 S dxz 153 -1.462282 2 S dxz
146 -0.749235 2 S dxy 82 -0.709789 1 Zn fxxz
152 0.634478 2 S dxy 50 -0.594028 1 Zn dxz
38 -0.537111 1 Zn dxz 32 0.502744 1 Zn dxz
81 0.307974 1 Zn fxxy 87 0.295334 1 Zn fyyz
Vector 80 Occ=0.000000D+00 E= 2.108305D+00
MO Center= -7.5D-01, 1.6D-15, -3.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.228565 1 Zn dyz 34 -2.698745 1 Zn dyz
39 -1.759986 1 Zn dyy 41 1.759953 1 Zn dzz
52 1.583053 1 Zn dyz 33 1.471100 1 Zn dyy
35 -1.471203 1 Zn dzz 109 1.058281 1 Zn gxxyz
116 1.060986 1 Zn gyyyz 118 1.060896 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108382D+00
MO Center= -7.5D-01, 2.8D-16, 2.8D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.519874 1 Zn dyz 34 -2.942237 1 Zn dyz
52 1.725915 1 Zn dyz 39 1.615152 1 Zn dyy
41 -1.613354 1 Zn dzz 35 1.356303 1 Zn dzz
33 -1.342380 1 Zn dyy 109 1.153735 1 Zn gxxyz
116 1.156056 1 Zn gyyyz 118 1.157226 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.144601D+00
MO Center= -7.6D-01, -1.9D-15, 3.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.483682 1 Zn dxy 31 -3.778527 1 Zn dxy
49 2.380854 1 Zn dxy 38 1.945350 1 Zn dxz
32 -1.639402 1 Zn dxz 111 1.470624 1 Zn gxyyy
113 1.471185 1 Zn gxyzz 106 1.462138 1 Zn gxxxy
43 -1.353974 1 Zn dxy 50 1.032989 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.149449D+00
MO Center= -7.4D-01, -2.6D-15, 2.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.464411 1 Zn dxz 32 -3.760577 1 Zn dxz
50 2.359939 1 Zn dxz 37 -1.936988 1 Zn dxy
31 1.631614 1 Zn dxy 114 1.462889 1 Zn gxzzz
107 1.455484 1 Zn gxxxz 112 1.462321 1 Zn gxyyz
44 -1.347708 1 Zn dxz 49 -1.023915 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.208893D+00
MO Center= -3.8D-01, 3.7D-16, 1.7D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.798166 1 Zn dxx 132 2.482330 2 S s
4 -2.327183 1 Zn s 7 -2.266243 1 Zn s
36 2.201840 1 Zn dxx 139 2.137892 2 S px
5 -1.758837 1 Zn s 125 -1.762877 2 S s
24 -1.732828 1 Zn px 15 1.718025 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.360339D+00
MO Center= 5.0D-01, -9.8D-16, 7.5D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.419918 1 Zn s 125 -2.231257 2 S s
132 -2.022867 2 S s 36 -1.879007 1 Zn dxx
30 1.833767 1 Zn dxx 4 -1.567627 1 Zn s
24 1.265036 1 Zn px 124 1.261747 2 S s
139 1.138303 2 S px 151 -1.059799 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.585333D+00
MO Center= 1.4D+00, 1.5D-16, -2.4D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.749858 2 S s 125 7.534341 2 S s
151 -3.523707 2 S dxx 154 -3.488533 2 S dyy
156 -3.479683 2 S dzz 123 -3.043816 2 S s
145 -2.835438 2 S dxx 148 -2.822615 2 S dyy
150 -2.836075 2 S dzz 7 1.415394 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772328D+00
MO Center= -7.6D-01, -2.9D-15, -1.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351978 1 Zn fxxy 76 1.318288 1 Zn fyyy
78 1.316732 1 Zn fyzz 13 -1.170567 1 Zn py
81 -0.802033 1 Zn fxxy 86 -0.805140 1 Zn fyyy
88 -0.804611 1 Zn fyzz 72 0.586641 1 Zn fxxz
77 0.575102 1 Zn fyyz 79 0.570770 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774816D+00
MO Center= -7.6D-01, 3.3D-15, -7.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349988 1 Zn fxxz 77 1.318583 1 Zn fyyz
79 1.317024 1 Zn fzzz 14 -1.169733 1 Zn pz
82 -0.802799 1 Zn fxxz 87 -0.805147 1 Zn fyyz
89 -0.804609 1 Zn fzzz 71 -0.585776 1 Zn fxxy
76 -0.572742 1 Zn fyyy 78 -0.568341 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.891802D+00
MO Center= -6.5D-01, 7.8D-17, -3.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.541885 1 Zn fxyy 75 1.535217 1 Zn fxzz
70 1.368874 1 Zn fxxx 12 -1.279212 1 Zn px
80 -1.031768 1 Zn fxxx 7 -0.898267 1 Zn s
4 0.875605 1 Zn s 124 0.867608 2 S s
83 -0.828934 1 Zn fxyy 85 -0.827035 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.151004D+00
MO Center= -8.1D-01, 1.7D-14, -2.2D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.565583 1 Zn s 3 14.570128 1 Zn s
48 11.149143 1 Zn dxx 51 11.059817 1 Zn dyy
53 11.058185 1 Zn dzz 6 -10.774131 1 Zn s
5 9.082762 1 Zn s 57 5.948840 1 Zn dyy
59 5.949853 1 Zn dzz 54 5.911206 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.702881D+00
MO Center= -7.5D-01, -3.1D-16, -6.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645947 1 Zn fyzz 88 -1.430199 1 Zn fyzz
77 1.031090 1 Zn fyyz 76 -0.882313 1 Zn fyyy
87 -0.557404 1 Zn fyyz 86 0.481163 1 Zn fyyy
79 -0.341662 1 Zn fzzz 89 0.186256 1 Zn fzzz
68 0.137839 1 Zn fyzz 67 0.053663 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.702881D+00
MO Center= -7.5D-01, 9.0D-17, -3.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.647111 1 Zn fyyz 87 -1.430887 1 Zn fyyz
78 -1.028184 1 Zn fyzz 79 -0.881148 1 Zn fzzz
88 0.555688 1 Zn fyzz 89 0.480475 1 Zn fzzz
76 0.344568 1 Zn fyyy 86 -0.187972 1 Zn fyyy
67 0.137864 1 Zn fyyz 68 -0.053599 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706174D+00
MO Center= -7.5D-01, 4.8D-16, -1.2D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.080471 1 Zn fxyz 84 -2.223124 1 Zn fxyz
73 -1.103734 1 Zn fxyy 75 1.105894 1 Zn fxzz
83 0.600581 1 Zn fxyy 85 -0.603266 1 Zn fxzz
64 0.212429 1 Zn fxyz 155 0.072283 2 S dyz
63 -0.057493 1 Zn fxyy 65 0.057540 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706177D+00
MO Center= -7.5D-01, 6.4D-16, -1.2D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.209589 1 Zn fxyz 73 2.043457 1 Zn fxyy
75 -2.036996 1 Zn fxzz 84 -1.203835 1 Zn fxyz
83 -1.115577 1 Zn fxyy 85 1.107541 1 Zn fxzz
64 0.115031 1 Zn fxyz 63 0.106285 1 Zn fxyy
65 -0.106144 1 Zn fxzz 155 0.039139 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772037D+00
MO Center= -7.3D-01, -8.8D-17, -1.1D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712216 1 Zn fxxy 81 -1.557848 1 Zn fxxy
72 1.176831 1 Zn fxxz 78 -0.694114 1 Zn fyzz
76 -0.688994 1 Zn fyyy 82 -0.675936 1 Zn fxxz
88 0.450898 1 Zn fyzz 86 0.448165 1 Zn fyyy
79 -0.303069 1 Zn fzzz 77 -0.288826 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.774953D+00
MO Center= -7.3D-01, 2.5D-16, -6.1D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.712864 1 Zn fxxz 82 -1.559917 1 Zn fxxz
71 -1.177109 1 Zn fxxy 79 -0.690918 1 Zn fzzz
77 -0.685998 1 Zn fyyz 81 0.676861 1 Zn fxxy
89 0.449396 1 Zn fzzz 87 0.446772 1 Zn fyyz
78 0.309674 1 Zn fyzz 76 0.295784 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.983164D+00
MO Center= -6.7D-01, 3.3D-16, -1.7D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.730832 1 Zn fxzz 73 1.719748 1 Zn fxyy
83 -1.609352 1 Zn fxyy 85 -1.615582 1 Zn fxzz
48 1.404083 1 Zn dxx 70 -1.400308 1 Zn fxxx
125 -1.278683 2 S s 139 0.919317 2 S px
15 0.786937 1 Zn px 80 0.753841 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.010584D+00
MO Center= -7.5D-01, 4.6D-16, 3.7D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.642290 1 Zn dyz 40 -2.669027 1 Zn dyz
109 -2.355625 1 Zn gxxyz 116 -2.355378 1 Zn gyyyz
118 -2.355561 1 Zn gyzzz 33 -1.882125 1 Zn dyy
35 1.882469 1 Zn dzz 39 1.379001 1 Zn dyy
41 -1.379650 1 Zn dzz 108 1.217043 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.010633D+00
MO Center= -7.5D-01, 1.7D-16, 1.0D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.764625 1 Zn dyz 40 -2.758692 1 Zn dyz
109 -2.434730 1 Zn gxxyz 116 -2.436403 1 Zn gyyyz
118 -2.432731 1 Zn gyzzz 33 1.827237 1 Zn dyy
35 -1.815076 1 Zn dzz 39 -1.351230 1 Zn dyy
41 1.317833 1 Zn dzz 108 -1.196247 1 Zn gxxyy
Vector 100 Occ=0.000000D+00 E= 6.035699D+00
MO Center= -7.6D-01, -1.2D-15, 1.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.917575 1 Zn dxy 37 -3.632740 1 Zn dxy
111 -3.162167 1 Zn gxyyy 113 -3.160968 1 Zn gxyzz
106 -3.127391 1 Zn gxxxy 32 2.133825 1 Zn dxz
38 -1.576312 1 Zn dxz 43 1.521205 1 Zn dxy
112 -1.374530 1 Zn gxyyz 114 -1.371146 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039279D+00
MO Center= -7.6D-01, -1.1D-15, 1.2D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.918951 1 Zn dxz 38 -3.634314 1 Zn dxz
112 -3.162215 1 Zn gxyyz 114 -3.161011 1 Zn gxzzz
107 -3.128798 1 Zn gxxxz 31 -2.134422 1 Zn dxy
37 1.576994 1 Zn dxy 44 1.521800 1 Zn dxz
111 1.372589 1 Zn gxyyy 113 1.369232 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.116140D+00
MO Center= -8.0D-01, -3.2D-16, 7.4D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.284810 1 Zn dxx 36 -2.520788 1 Zn dxx
105 -2.080937 1 Zn gxxxx 117 1.947765 1 Zn gyyzz
33 -1.658366 1 Zn dyy 35 -1.664417 1 Zn dzz
7 1.606763 1 Zn s 132 -1.559726 2 S s
108 -1.217318 1 Zn gxxyy 39 1.210950 1 Zn dyy
Vector 103 Occ=0.000000D+00 E= 7.114039D+00
MO Center= -7.5D-01, 5.0D-16, -1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.442797 1 Zn gxxyz 108 2.605963 1 Zn gxxyy
110 -2.370569 1 Zn gxxzz 116 -1.155356 1 Zn gyyyz
94 -0.859396 1 Zn gxxyz 118 -0.656462 1 Zn gyzzz
115 -0.430624 1 Zn gyyyy 93 -0.418781 1 Zn gxxyy
119 0.397682 1 Zn gzzzz 95 0.366994 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.114088D+00
MO Center= -7.5D-01, 6.5D-16, -1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.979534 1 Zn gxxyz 108 -2.732452 1 Zn gxxyy
110 2.714631 1 Zn gxxzz 118 -0.848600 1 Zn gyzzz
116 -0.809026 1 Zn gyyyz 94 -0.786248 1 Zn gxxyz
115 0.513299 1 Zn gyyyy 95 -0.433209 1 Zn gxxzz
93 0.426864 1 Zn gxxyy 119 -0.393342 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.115414D+00
MO Center= -7.5D-01, -5.6D-16, 1.5D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.608000 1 Zn gxyyz 114 -1.953580 1 Zn gxzzz
113 -1.837587 1 Zn gxyzz 111 1.182473 1 Zn gxyyy
97 -1.044029 1 Zn gxyyz 106 -0.584716 1 Zn gxxxy
99 0.307961 1 Zn gxzzz 98 0.288954 1 Zn gxyzz
107 -0.255547 1 Zn gxxxz 96 -0.187954 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.115456D+00
MO Center= -7.5D-01, -4.7D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.370824 1 Zn gxyzz 112 2.553975 1 Zn gxyyz
111 -2.279009 1 Zn gxyyy 98 -1.005686 1 Zn gxyzz
114 -0.497602 1 Zn gxzzz 97 -0.404105 1 Zn gxyyz
107 -0.363438 1 Zn gxxxz 96 0.360236 1 Zn gxyyy
106 0.159662 1 Zn gxxxy 99 0.077779 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.118064D+00
MO Center= -7.5D-01, -3.8D-16, 7.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982880 1 Zn gyyzz 119 -0.794913 1 Zn gzzzz
102 -0.726233 1 Zn gyyzz 115 -0.728240 1 Zn gyyyy
4 -0.538523 1 Zn s 109 0.425483 1 Zn gxxyz
110 0.293923 1 Zn gxxzz 48 -0.206134 1 Zn dxx
51 -0.204953 1 Zn dyy 53 -0.205198 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.118101D+00
MO Center= -7.5D-01, -1.1D-15, 8.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.319778 1 Zn gyzzz 116 3.187410 1 Zn gyyyz
103 0.523567 1 Zn gyzzz 101 -0.503093 1 Zn gyyyz
109 0.389983 1 Zn gxxyz 108 0.216397 1 Zn gxxyy
110 -0.193136 1 Zn gxxzz 94 -0.061802 1 Zn gxxyz
117 0.044817 1 Zn gyyzz 115 -0.044039 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.118755D+00
MO Center= -7.5D-01, -7.4D-17, 1.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.177915 1 Zn gxxxy 113 -2.752091 1 Zn gxyzz
111 -2.192093 1 Zn gxyyy 114 -1.404834 1 Zn gxzzz
107 1.378488 1 Zn gxxxz 91 -0.495194 1 Zn gxxxy
98 0.440122 1 Zn gxyzz 96 0.351711 1 Zn gxyyy
99 0.224234 1 Zn gxzzz 92 -0.214801 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.120787D+00
MO Center= -7.5D-01, -2.7D-16, 5.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.209658 1 Zn gxxxz 114 -2.444443 1 Zn gxzzz
112 -2.094824 1 Zn gxyyz 113 1.755522 1 Zn gxyzz
106 -1.392378 1 Zn gxxxy 111 0.778164 1 Zn gxyyy
92 -0.500264 1 Zn gxxxz 99 0.391284 1 Zn gxzzz
97 0.336094 1 Zn gxyyz 98 -0.279469 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.144768D+00
MO Center= -7.5D-01, -8.5D-17, 2.7D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.272265 1 Zn gxxzz 108 3.066483 1 Zn gxxyy
105 -1.227454 1 Zn gxxxx 117 -0.844683 1 Zn gyyzz
95 -0.555631 1 Zn gxxzz 93 -0.523155 1 Zn gxxyy
119 -0.444858 1 Zn gzzzz 115 -0.410239 1 Zn gyyyy
3 0.372167 1 Zn s 48 -0.347768 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.835304D+00
MO Center= -7.8D-01, 1.0D-14, -8.3D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.723073 1 Zn s 3 26.552237 1 Zn s
6 -24.010871 1 Zn s 48 19.571757 1 Zn dxx
51 19.417996 1 Zn dyy 53 19.416172 1 Zn dzz
108 -17.274480 1 Zn gxxyy 110 -17.274236 1 Zn gxxzz
117 -17.268923 1 Zn gyyzz 39 -11.716932 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.204175D+01
MO Center= 1.4D+00, 9.0D-18, 6.7D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.030586 2 S s 125 3.353425 2 S s
122 -3.195032 2 S s 145 -2.351292 2 S dxx
148 -2.342289 2 S dyy 150 -2.344415 2 S dzz
123 1.840649 2 S s 154 -1.668704 2 S dyy
156 -1.667906 2 S dzz 151 -1.632096 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553835D+01
MO Center= -7.8D-01, 2.1D-14, -3.2D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.259352 1 Zn py 22 11.272499 1 Zn py
71 -9.169927 1 Zn fxxy 76 -9.149514 1 Zn fyyy
78 -9.148970 1 Zn fyzz 16 6.841134 1 Zn py
81 -5.994236 1 Zn fxxy 86 -6.001709 1 Zn fyyy
88 -6.001902 1 Zn fyzz 14 5.755120 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.553997D+01
MO Center= -7.8D-01, 2.2D-14, -3.9D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.245302 1 Zn pz 23 11.260544 1 Zn pz
72 -9.159766 1 Zn fxxz 77 -9.140265 1 Zn fyyz
79 -9.139736 1 Zn fzzz 17 6.833961 1 Zn pz
82 -5.987839 1 Zn fxxz 87 -5.995251 1 Zn fyyz
89 -5.995442 1 Zn fzzz 13 -5.749018 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.558998D+01
MO Center= -7.5D-01, -1.4D-14, -3.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.165532 1 Zn gxxyz 116 2.165058 1 Zn gyyyz
118 2.164661 1 Zn gyzzz 40 2.006309 1 Zn dyz
94 -1.439290 1 Zn gxxyz 101 -1.437434 1 Zn gyyyz
103 -1.436328 1 Zn gyzzz 34 -1.011995 1 Zn dyz
108 1.017000 1 Zn gxxyy 115 0.994987 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.559000D+01
MO Center= -7.5D-01, -7.3D-15, 6.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.922064 1 Zn gxxyz 116 1.921446 1 Zn gyyyz
118 1.921483 1 Zn gyzzz 40 1.780730 1 Zn dyz
94 -1.277462 1 Zn gxxyz 101 -1.275273 1 Zn gyyyz
103 -1.275377 1 Zn gyzzz 108 -1.085013 1 Zn gxxyy
110 1.082032 1 Zn gxxzz 115 -1.084156 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560384D+01
MO Center= -7.1D-01, 5.8D-14, -2.7D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.326950 1 Zn px 21 12.230333 1 Zn px
73 -10.041250 1 Zn fxyy 75 -10.036750 1 Zn fxzz
70 -9.856239 1 Zn fxxx 15 7.365318 1 Zn px
80 -6.440200 1 Zn fxxx 83 -6.406590 1 Zn fxyy
85 -6.408324 1 Zn fxzz 18 5.039999 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560620D+01
MO Center= -7.1D-01, 5.0D-14, 2.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.667471 1 Zn gxxxy 111 2.666091 1 Zn gxyyy
113 2.665942 1 Zn gxyzz 37 2.508218 1 Zn dxy
91 -1.754001 1 Zn gxxxy 96 -1.758352 1 Zn gxyyy
98 -1.757935 1 Zn gxyzz 31 -1.292356 1 Zn dxy
107 1.157547 1 Zn gxxxz 112 1.157246 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560829D+01
MO Center= -7.1D-01, -1.1D-13, 2.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.665665 1 Zn gxxxz 112 2.664198 1 Zn gxyyz
114 2.664049 1 Zn gxzzz 38 2.506619 1 Zn dxz
92 -1.752489 1 Zn gxxxz 97 -1.756636 1 Zn gxyyz
99 -1.756217 1 Zn gxzzz 32 -1.292192 1 Zn dxz
14 -1.159443 1 Zn pz 106 -1.156762 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565681D+01
MO Center= -7.3D-01, -3.4D-15, -2.8D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.833391 1 Zn gxxxx 36 1.690617 1 Zn dxx
117 -1.418608 1 Zn gyyzz 102 1.139215 1 Zn gyyzz
108 1.130194 1 Zn gxxyy 110 1.117585 1 Zn gxxzz
90 -1.076943 1 Zn gxxxx 30 -1.029355 1 Zn dxx
41 -0.787204 1 Zn dzz 7 -0.774667 1 Zn s
Vector 122 Occ=0.000000D+00 E= 1.573632D+01
MO Center= -7.5D-01, 1.4D-16, 7.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.100508 1 Zn fyyz 68 -1.541393 1 Zn fyzz
77 -1.198860 1 Zn fyyz 78 0.888650 1 Zn fyzz
69 -0.699226 1 Zn fzzz 66 0.521226 1 Zn fyyy
87 0.486900 1 Zn fyyz 79 0.400167 1 Zn fzzz
88 -0.351598 1 Zn fyzz 76 -0.289384 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573632D+01
MO Center= -7.5D-01, -5.8D-17, 9.8D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.099215 1 Zn fyzz 67 1.552426 1 Zn fyyz
78 -1.200063 1 Zn fyzz 77 -0.878415 1 Zn fyyz
66 -0.700526 1 Zn fyyy 69 -0.510194 1 Zn fzzz
88 0.485359 1 Zn fyzz 76 0.398967 1 Zn fyyy
87 0.364722 1 Zn fyyz 79 0.299619 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, -4.5D-16, 1.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.488668 1 Zn fxyz 74 -1.994589 1 Zn fxyz
63 1.229496 1 Zn fxyy 65 -1.213582 1 Zn fxzz
84 0.813501 1 Zn fxyz 75 0.725671 1 Zn fxzz
73 -0.671119 1 Zn fxyy 83 0.307765 1 Zn fxyy
85 -0.261921 1 Zn fxzz 108 -0.048649 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, -7.3D-16, 1.7D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.443172 1 Zn fxyz 63 -1.745502 1 Zn fxyy
65 1.743241 1 Zn fxzz 74 -1.396844 1 Zn fxyz
75 -1.001183 1 Zn fxzz 73 0.993450 1 Zn fxyy
84 0.569708 1 Zn fxyz 83 -0.410011 1 Zn fxyy
85 0.403508 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576136D+01
MO Center= -7.7D-01, -1.3D-14, 4.2D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.635902 1 Zn gyyzz 108 7.497692 1 Zn gxxyy
110 7.511724 1 Zn gxxzz 6 7.043059 1 Zn s
4 -4.397877 1 Zn s 33 -4.015445 1 Zn dyy
35 -4.022468 1 Zn dzz 30 -3.947969 1 Zn dxx
115 3.811223 1 Zn gyyyy 119 3.825320 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577509D+01
MO Center= -7.6D-01, -1.4D-15, -7.1D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473546 1 Zn fxxy 71 -1.268982 1 Zn fxxy
62 1.073243 1 Zn fxxz 81 0.721204 1 Zn fxxy
68 -0.614252 1 Zn fyzz 66 -0.605362 1 Zn fyyy
72 -0.550599 1 Zn fxxz 78 0.529544 1 Zn fyzz
76 0.524462 1 Zn fyyy 82 0.312912 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577658D+01
MO Center= -7.6D-01, -3.8D-16, 1.1D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474085 1 Zn fxxz 72 -1.265373 1 Zn fxxz
61 -1.073476 1 Zn fxxy 82 0.724053 1 Zn fxxz
69 -0.609557 1 Zn fzzz 67 -0.601017 1 Zn fyyz
71 0.549029 1 Zn fxxy 79 0.530989 1 Zn fzzz
77 0.526107 1 Zn fyyz 81 -0.314167 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590179D+01
MO Center= -8.0D-01, 7.2D-18, -9.9D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.115357 1 Zn px 70 -2.070195 1 Zn fxxx
65 -1.690433 1 Zn fxzz 63 -1.676738 1 Zn fxyy
21 1.654804 1 Zn px 83 -1.542518 1 Zn fxyy
85 -1.545753 1 Zn fxzz 15 1.330119 1 Zn px
60 1.005125 1 Zn fxxx 18 0.899339 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723309D+01
MO Center= 1.4D+00, -9.7D-17, -3.6D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261491 2 S py 127 -1.111985 2 S py
137 -0.865998 2 S py 131 0.547341 2 S pz
140 0.538262 2 S py 128 -0.482472 2 S pz
138 -0.375743 2 S pz 143 -0.366870 2 S py
141 0.233543 2 S pz 134 0.215538 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725581D+01
MO Center= 1.4D+00, 4.4D-17, -1.0D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261866 2 S pz 128 -1.111826 2 S pz
138 -0.867072 2 S pz 130 -0.547503 2 S py
141 0.538586 2 S pz 127 0.482403 2 S py
137 0.376209 2 S py 144 -0.366622 2 S pz
140 -0.233684 2 S py 135 0.215393 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.745558D+01
MO Center= 1.4D+00, -7.9D-18, 2.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398330 2 S px 126 -1.213632 2 S px
136 -1.070672 2 S px 139 0.923070 2 S px
12 0.815713 1 Zn px 15 0.611535 1 Zn px
21 0.564250 1 Zn px 70 -0.550806 1 Zn fxxx
83 -0.488732 1 Zn fxyy 85 -0.488715 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943887D+01
MO Center= -7.5D-01, 1.6D-15, -3.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.106113 1 Zn gxxyz 109 -3.304640 1 Zn gxxyz
93 3.019361 1 Zn gxxyy 95 -2.676041 1 Zn gxxzz
101 -2.065797 1 Zn gyyyz 108 -1.635325 1 Zn gxxyy
110 1.447039 1 Zn gxxzz 116 1.118758 1 Zn gyyyz
100 -0.478469 1 Zn gyyyy 104 0.470855 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943891D+01
MO Center= -7.5D-01, 3.0D-15, -5.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.680773 1 Zn gxxyz 109 -3.074448 1 Zn gxxyz
93 -3.045927 1 Zn gxxyy 95 3.044468 1 Zn gxxzz
110 -1.651895 1 Zn gxxzz 102 -1.641329 1 Zn gyyzz
108 1.644243 1 Zn gxxyy 103 -1.021557 1 Zn gyzzz
117 0.884379 1 Zn gyyzz 101 -0.872206 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.943904D+01
MO Center= -7.5D-01, -2.5D-15, 5.7D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.758960 1 Zn gxyyz 112 -4.199607 1 Zn gxyyz
99 -2.342851 1 Zn gxzzz 98 -2.269690 1 Zn gxyzz
96 1.315931 1 Zn gxyyy 114 1.268471 1 Zn gxzzz
113 1.229249 1 Zn gxyzz 111 -0.711636 1 Zn gxyyy
91 -0.561242 1 Zn gxxxy 106 0.304892 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943906D+01
MO Center= -7.5D-01, -2.0D-15, 3.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.497372 1 Zn gxyzz 113 -4.058511 1 Zn gxyzz
97 2.991753 1 Zn gxyyz 96 -2.665600 1 Zn gxyyy
112 -1.618956 1 Zn gxyyz 111 1.442676 1 Zn gxyyy
99 -0.615741 1 Zn gxzzz 92 -0.382957 1 Zn gxxxz
114 0.333771 1 Zn gxzzz 107 0.208060 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943976D+01
MO Center= -7.5D-01, -3.1D-16, 4.2D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.967409 1 Zn gyzzz 101 -3.390795 1 Zn gyyyz
118 -2.148224 1 Zn gyzzz 116 1.835492 1 Zn gyyyz
94 -1.728074 1 Zn gxxyz 109 0.935073 1 Zn gxxyz
93 -0.868988 1 Zn gxxyy 95 0.766134 1 Zn gxxzz
108 0.469623 1 Zn gxxyy 110 -0.415153 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.943977D+01
MO Center= -7.5D-01, -1.6D-16, 3.6D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.500846 1 Zn gyyzz 117 -2.963994 1 Zn gyyzz
94 1.707491 1 Zn gxxyz 104 -1.066034 1 Zn gzzzz
109 -0.923943 1 Zn gxxyz 93 -0.901514 1 Zn gxxyy
95 0.905192 1 Zn gxxzz 100 -0.764620 1 Zn gyyyy
119 0.584366 1 Zn gzzzz 101 -0.509824 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944203D+01
MO Center= -7.5D-01, -8.0D-17, 7.8D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.720816 1 Zn gxxxy 98 -3.191467 1 Zn gxyzz
96 -2.648431 1 Zn gxyyy 106 -2.020672 1 Zn gxxxy
113 1.723924 1 Zn gxyzz 92 1.614483 1 Zn gxxxz
99 -1.588842 1 Zn gxzzz 111 1.429964 1 Zn gxyyy
107 -0.876781 1 Zn gxxxz 114 0.858477 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944342D+01
MO Center= -7.5D-01, -4.6D-17, 8.9D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.743312 1 Zn gxxxz 99 -2.893842 1 Zn gxzzz
97 -2.522960 1 Zn gxyyz 107 -2.032807 1 Zn gxxxz
98 1.994967 1 Zn gxyzz 91 -1.624261 1 Zn gxxxy
114 1.563044 1 Zn gxzzz 112 1.362270 1 Zn gxyyz
113 -1.078435 1 Zn gxyzz 96 0.955592 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945799D+01
MO Center= -7.5D-01, -4.7D-17, 2.2D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.012319 1 Zn gxxzz 93 3.737550 1 Zn gxxyy
110 -2.180996 1 Zn gxxzz 108 -2.032264 1 Zn gxxyy
90 -1.303640 1 Zn gxxxx 102 -0.974490 1 Zn gyyzz
105 0.721241 1 Zn gxxxx 104 -0.510589 1 Zn gzzzz
117 0.507920 1 Zn gyyzz 100 -0.464783 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491699D+01
MO Center= -7.5D-01, 1.3D-15, 4.3D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169686 1 Zn py 14 3.979262 1 Zn pz
71 -3.692268 1 Zn fxxy 76 -3.694827 1 Zn fyyy
78 -3.694846 1 Zn fyzz 61 -3.431985 1 Zn fxxy
66 -3.430877 1 Zn fyyy 68 -3.430883 1 Zn fyzz
22 2.641555 1 Zn py 10 1.611361 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491839D+01
MO Center= -7.5D-01, -3.0D-17, 2.9D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169881 1 Zn pz 13 -3.979347 1 Zn py
72 -3.692436 1 Zn fxxz 77 -3.694975 1 Zn fyyz
79 -3.694955 1 Zn fzzz 62 -3.431974 1 Zn fxxz
67 -3.430877 1 Zn fyyz 69 -3.430896 1 Zn fzzz
23 2.641717 1 Zn pz 11 1.611374 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500991D+01
MO Center= -7.5D-01, 6.6D-17, 4.1D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124604 1 Zn px 70 -4.133307 1 Zn fxxx
73 -4.096829 1 Zn fxyy 75 -4.096850 1 Zn fxzz
60 -3.746256 1 Zn fxxx 63 -3.758032 1 Zn fxyy
65 -3.758053 1 Zn fxzz 21 2.974310 1 Zn px
15 1.795072 1 Zn px 9 1.766633 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150601D+01
MO Center= -7.5D-01, -4.0D-16, -1.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.059910 1 Zn dyz 34 -16.784980 1 Zn dyz
94 14.240457 1 Zn gxxyz 101 14.240709 1 Zn gyyyz
103 14.240706 1 Zn gyzzz 109 10.557374 1 Zn gxxyz
116 10.557405 1 Zn gyyyz 118 10.557397 1 Zn gyzzz
40 -9.320438 1 Zn dyz 45 2.526675 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150602D+01
MO Center= -7.5D-01, -1.1D-16, -1.4D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.085247 1 Zn dyy 47 -10.975499 1 Zn dzz
33 -8.436026 1 Zn dyy 35 8.349590 1 Zn dzz
95 -7.153746 1 Zn gxxzz 100 7.156405 1 Zn gyyyy
93 7.087250 1 Zn gxxyy 104 -7.084842 1 Zn gzzzz
110 -5.302526 1 Zn gxxzz 115 5.306105 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151387D+01
MO Center= -7.5D-01, -1.9D-15, -3.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.720479 1 Zn dxy 31 -15.795919 1 Zn dxy
91 13.378397 1 Zn gxxxy 96 13.380550 1 Zn gxyyy
98 13.380541 1 Zn gxyzz 106 9.933615 1 Zn gxxxy
111 9.931087 1 Zn gxyyy 113 9.931092 1 Zn gxyzz
44 8.993373 1 Zn dxz 37 -8.733408 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151534D+01
MO Center= -7.5D-01, 7.9D-16, -1.6D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.720498 1 Zn dxz 32 -15.795863 1 Zn dxz
92 13.378384 1 Zn gxxxz 97 13.380570 1 Zn gxyyz
99 13.380560 1 Zn gxzzz 107 9.933604 1 Zn gxxxz
112 9.931037 1 Zn gxyyz 114 9.931042 1 Zn gxzzz
43 -8.993381 1 Zn dxy 38 -8.733478 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153662D+01
MO Center= -7.5D-01, 2.1D-16, 6.3D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.042294 1 Zn dxx 30 -9.980153 1 Zn dxx
90 8.420284 1 Zn gxxxx 102 -8.420683 1 Zn gyyzz
47 -6.631269 1 Zn dzz 45 -6.380093 1 Zn dyy
105 6.273711 1 Zn gxxxx 117 -6.269391 1 Zn gyyzz
36 -5.473431 1 Zn dxx 35 5.089465 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651030D+01
MO Center= -7.6D-01, 6.9D-15, 1.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.109285 1 Zn gxxyy 110 28.110526 1 Zn gxxzz
117 28.116803 1 Zn gyyzz 30 -21.375997 1 Zn dxx
33 -21.388811 1 Zn dyy 35 -21.390760 1 Zn dzz
93 20.713464 1 Zn gxxyy 95 20.715048 1 Zn gxxzz
102 20.720162 1 Zn gyyzz 6 17.286176 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457255D+01
MO Center= -7.5D-01, 2.0D-14, 3.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877741 1 Zn s 30 -26.250146 1 Zn dxx
33 -26.230985 1 Zn dyy 35 -26.230976 1 Zn dzz
108 25.424261 1 Zn gxxyy 110 25.424261 1 Zn gxxzz
117 25.416681 1 Zn gyyzz 3 20.814331 1 Zn s
6 20.064615 1 Zn s 5 -15.675156 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945497D+02
MO Center= 1.4D+00, -3.2D-20, -7.8D-20, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948908 2 S s 122 -1.733901 2 S s
120 -1.553666 2 S s 124 1.171044 2 S s
123 0.862879 2 S s 125 0.799662 2 S s
145 -0.577862 2 S dxx 148 -0.576494 2 S dyy
150 -0.576509 2 S dzz 154 -0.391234 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496840D+02
MO Center= -7.5D-01, -1.8D-19, -1.0D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028597 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014399D+01
MO Center= 1.4D+00, 2.1D-20, -1.8D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410869 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318014D+01
MO Center= -7.5D-01, -1.5D-17, 4.4D-17, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980284 1 Zn s 3 -0.049756 1 Zn s
108 0.029558 1 Zn gxxyy 110 0.029543 1 Zn gxxzz
117 0.029551 1 Zn gyyzz 4 0.025794 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816240D+01
MO Center= -7.5D-01, 1.8D-15, 7.8D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915930 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816213D+01
MO Center= -7.5D-01, 1.5D-16, -3.0D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915931 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816127D+01
MO Center= -7.5D-01, -2.0D-15, -5.1D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509209D+00
MO Center= 1.4D+00, 2.8D-16, -3.4D-16, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595030 2 S s 122 0.518043 2 S s
121 -0.320582 2 S s 120 -0.119684 2 S s
124 0.030785 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427253D+00
MO Center= 1.4D+00, -2.6D-16, 9.1D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708858 2 S px 126 0.379033 2 S px
136 0.055506 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421584D+00
MO Center= 1.4D+00, 1.8D-16, -4.8D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650626 2 S pz 128 0.348609 2 S pz
130 -0.282286 2 S py 127 -0.151250 2 S py
138 0.048073 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418417D+00
MO Center= 1.4D+00, -2.4D-16, -1.2D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650495 2 S py 127 0.346834 2 S py
131 0.282229 2 S pz 128 0.150480 2 S pz
137 0.051504 2 S py
Vector 11 Occ=1.000000D+00 E=-5.382621D+00
MO Center= -7.6D-01, 5.3D-16, -4.8D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639298 1 Zn s 4 0.364609 1 Zn s
30 0.168662 1 Zn dxx 33 0.168936 1 Zn dyy
35 0.168652 1 Zn dzz 5 -0.116069 1 Zn s
48 0.097192 1 Zn dxx 51 0.096775 1 Zn dyy
53 0.096733 1 Zn dzz 2 -0.075998 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761572D+00
MO Center= -7.5D-01, 5.9D-16, 2.1D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891427 1 Zn py 14 0.386775 1 Zn pz
22 -0.035959 1 Zn py 19 -0.029133 1 Zn py
71 0.025220 1 Zn fxxy 76 0.025177 1 Zn fyyy
78 0.025120 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.761038D+00
MO Center= -7.5D-01, 2.1D-15, -6.6D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974040 1 Zn px 21 -0.037130 1 Zn px
18 -0.032430 1 Zn px 73 0.025816 1 Zn fxyy
75 0.025675 1 Zn fxzz 70 0.025366 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, -3.1D-15, 7.2D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891476 1 Zn pz 13 -0.386796 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025275 1 Zn fxxz 77 0.025208 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832261D-01
MO Center= 1.7D-01, -6.5D-16, -4.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690937 1 Zn dxx 124 0.444094 2 S s
33 -0.356492 1 Zn dyy 35 -0.337644 1 Zn dzz
123 -0.239956 2 S s 125 0.205686 2 S s
122 -0.140095 2 S s 48 0.088209 1 Zn dxx
121 0.066385 2 S s 7 -0.059917 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522782D-01
MO Center= -7.5D-01, -7.2D-16, 1.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531520 1 Zn dxz 31 -0.664497 1 Zn dxy
50 0.182715 1 Zn dxz 49 -0.079276 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517288D-01
MO Center= -7.5D-01, -3.8D-15, -7.8D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157757 1 Zn dyz 33 -0.605663 1 Zn dyy
35 0.605565 1 Zn dzz 52 0.133697 1 Zn dyz
51 -0.069935 1 Zn dyy 53 0.069938 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517274D-01
MO Center= -7.5D-01, 7.8D-16, -2.0D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211083 1 Zn dyz 35 -0.582439 1 Zn dzz
33 0.575186 1 Zn dyy 52 0.139776 1 Zn dyz
51 0.067640 1 Zn dyy 53 -0.065967 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515962D-01
MO Center= -7.5D-01, -4.3D-16, 1.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532791 1 Zn dxy 32 0.665049 1 Zn dxz
49 0.183958 1 Zn dxy 50 0.079816 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180778D-01
MO Center= 3.6D-01, 5.1D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660630 1 Zn dxx 124 -0.498114 2 S s
35 -0.342643 1 Zn dzz 33 -0.334528 1 Zn dyy
123 0.265665 2 S s 125 -0.237251 2 S s
122 0.156198 2 S s 121 -0.073857 2 S s
48 0.070927 1 Zn dxx 151 -0.054047 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.956066D-01
MO Center= 6.5D-01, -4.2D-15, 8.5D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405543 2 S px 4 0.355559 1 Zn s
125 0.203020 2 S s 136 0.197316 2 S px
124 0.182864 2 S s 3 0.178574 1 Zn s
129 -0.140767 2 S px 142 0.124453 2 S px
123 -0.097358 2 S s 6 -0.081501 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231439D-01
MO Center= 1.3D+00, 3.6D-15, -7.8D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533780 2 S pz 144 0.279204 2 S pz
138 0.254087 2 S pz 140 -0.231600 2 S py
131 -0.174743 2 S pz 32 -0.133219 1 Zn dxz
143 -0.121138 2 S py 137 -0.110241 2 S py
128 -0.091124 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552808D-01
MO Center= -6.6D-01, -8.8D-15, -3.5D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351099 2 S px 4 0.331669 1 Zn s
15 0.204339 1 Zn px 142 -0.187549 2 S px
18 0.177858 1 Zn px 136 -0.164892 2 S px
30 -0.139895 1 Zn dxx 3 0.133263 1 Zn s
129 0.114344 2 S px 24 0.106460 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449271D-01
MO Center= 1.1D+00, 4.1D-15, 8.1D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441062 2 S py 143 0.361399 2 S py
137 0.208014 2 S py 141 0.191365 2 S pz
144 0.156807 2 S pz 130 -0.150749 2 S py
16 0.113889 1 Zn py 31 -0.105217 1 Zn dxy
19 0.098322 1 Zn py 138 0.090255 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117896D-01
MO Center= -7.8D-01, -7.2D-14, 1.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489762 1 Zn pz 17 0.351061 1 Zn pz
20 0.294371 1 Zn pz 25 -0.212516 1 Zn py
141 -0.182927 2 S pz 144 -0.181525 2 S pz
16 -0.152415 1 Zn py 19 -0.127634 1 Zn py
138 -0.083883 2 S pz 153 -0.083116 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079434D-01
MO Center= -6.0D-01, -1.1D-13, -2.1D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522478 1 Zn py 16 0.331282 1 Zn py
19 0.277246 1 Zn py 143 -0.266584 2 S py
140 -0.238057 2 S py 26 0.226711 1 Zn pz
17 0.143671 1 Zn pz 20 0.120389 1 Zn pz
144 -0.115669 2 S pz 141 -0.103294 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362799D-01
MO Center= 1.2D-01, 6.0D-13, -4.0D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130894 1 Zn s 24 1.075162 1 Zn px
132 -0.843779 2 S s 8 0.408794 1 Zn s
125 -0.393481 2 S s 27 0.377479 1 Zn px
133 0.258133 2 S px 124 -0.239455 2 S s
142 0.148960 2 S px 139 0.120689 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232739D-01
MO Center= -2.2D+00, -1.7D-12, 3.9D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859386 1 Zn s 132 0.690659 2 S s
4 0.602891 1 Zn s 24 -0.585118 1 Zn px
142 -0.285826 2 S px 5 0.260088 1 Zn s
27 -0.242559 1 Zn px 133 -0.214684 2 S px
30 -0.171935 1 Zn dxx 125 0.152586 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592316D-02
MO Center= -4.0D-01, 6.8D-13, -1.6D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.936917 1 Zn pz 28 -0.404069 1 Zn py
17 -0.240550 1 Zn pz 26 -0.207113 1 Zn pz
135 0.198646 2 S pz 20 -0.195898 1 Zn pz
56 -0.138753 1 Zn dxz 16 0.103594 1 Zn py
25 0.089362 1 Zn py 134 -0.084935 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560992D-02
MO Center= -1.7D-01, -9.0D-14, 1.3D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.837885 1 Zn py 29 0.360539 1 Zn pz
16 -0.279867 1 Zn py 134 0.280350 2 S py
19 -0.226782 1 Zn py 25 -0.135688 1 Zn py
55 -0.123467 1 Zn dxy 135 0.121441 2 S pz
17 -0.120599 1 Zn pz 20 -0.097811 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456417D-02
MO Center= 2.1D+00, 1.9D-12, -1.3D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029578 1 Zn s 132 -2.667338 2 S s
24 1.794518 1 Zn px 142 0.957217 2 S px
133 -0.513644 2 S px 27 -0.326957 1 Zn px
8 -0.321531 1 Zn s 59 -0.291913 1 Zn dzz
54 -0.227411 1 Zn dxx 57 -0.223209 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880353D-02
MO Center= -7.0D-01, -6.7D-12, 1.1D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.750852 2 S s 133 -2.304837 2 S px
24 -1.828405 1 Zn px 7 -1.641305 1 Zn s
27 1.121029 1 Zn px 59 -0.493547 1 Zn dzz
57 -0.401408 1 Zn dyy 8 -0.320956 1 Zn s
54 -0.276627 1 Zn dxx 51 -0.236506 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662758D-02
MO Center= 3.6D-01, 1.2D-13, 5.7D-14, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862488 2 S py 143 -0.847434 2 S py
135 0.813149 2 S pz 28 -0.755989 1 Zn py
55 0.406554 1 Zn dxy 144 -0.370203 2 S pz
29 -0.329726 1 Zn pz 25 -0.321702 1 Zn py
140 -0.229453 2 S py 56 0.177298 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424899D-02
MO Center= 6.7D-01, 3.6D-12, -8.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030823 2 S pz 144 -0.993335 2 S pz
134 -0.885663 2 S py 29 -0.651560 1 Zn pz
26 -0.469275 1 Zn pz 143 0.432976 2 S py
56 0.365688 1 Zn dxz 28 0.284490 1 Zn py
25 0.204239 1 Zn py 17 0.187229 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179303D-02
MO Center= 3.9D-01, 6.7D-13, -1.4D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.041541 2 S s 8 -2.158718 1 Zn s
24 -1.443122 1 Zn px 27 -1.006288 1 Zn px
142 -0.802790 2 S px 133 -0.734677 2 S px
59 -0.694886 1 Zn dzz 125 -0.677527 2 S s
58 0.653109 1 Zn dyz 54 -0.608775 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.893012D-02
MO Center= -6.7D-01, -2.2D-14, 7.0D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210021 1 Zn dyz 57 -0.647313 1 Zn dyy
59 0.647050 1 Zn dzz 155 0.120982 2 S dyz
52 -0.108616 1 Zn dyz 40 -0.105127 1 Zn dyz
34 -0.072782 1 Zn dyz 154 -0.064678 2 S dyy
156 0.064734 2 S dzz 51 0.058045 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834977D-02
MO Center= -2.7D-01, -1.3D-13, 3.5D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.868844 2 S s 8 -1.451446 1 Zn s
58 -1.112073 1 Zn dyz 57 -1.050100 1 Zn dyy
24 -0.906099 1 Zn px 7 0.730348 1 Zn s
54 -0.693093 1 Zn dxx 133 -0.631701 2 S px
125 -0.444816 2 S s 27 -0.426010 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439442D-02
MO Center= -1.2D+00, -1.2D-12, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073986 1 Zn s 132 -6.892901 2 S s
133 3.367525 2 S px 8 -2.654336 1 Zn s
24 2.171111 1 Zn px 59 -1.300980 1 Zn dzz
57 -1.239302 1 Zn dyy 54 -1.189870 1 Zn dxx
125 0.984813 2 S s 27 0.588543 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546369D-02
MO Center= -6.0D-01, 1.1D-13, 3.7D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892733 1 Zn dxy 56 0.820848 1 Zn dxz
28 0.584292 1 Zn py 143 -0.564758 2 S py
134 -0.318679 2 S py 16 0.258754 1 Zn py
29 0.253329 1 Zn pz 144 -0.244936 2 S pz
152 -0.245125 2 S dxy 25 -0.237501 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024544D-02
MO Center= -7.0D-01, 1.3D-12, -3.1D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708699 1 Zn dxz 55 -0.740834 1 Zn dxy
29 0.706527 1 Zn pz 26 -0.541977 1 Zn pz
144 -0.404345 2 S pz 17 0.376027 1 Zn pz
135 -0.374476 2 S pz 28 -0.306474 1 Zn py
20 0.296603 1 Zn pz 153 -0.263312 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.981825D-02
MO Center= -3.2D-01, 5.4D-14, -1.1D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127762 1 Zn py 26 0.923279 1 Zn pz
28 -0.895390 1 Zn py 55 0.854165 1 Zn dxy
16 -0.835059 1 Zn py 19 -0.672660 1 Zn py
29 -0.388622 1 Zn pz 56 0.370494 1 Zn dxz
17 -0.362304 1 Zn pz 134 -0.317725 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173825D-02
MO Center= -3.4D-01, 1.0D-12, -2.3D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040975 1 Zn pz 56 1.089467 1 Zn dxz
25 -0.885629 1 Zn py 29 -0.820146 1 Zn pz
17 -0.781151 1 Zn pz 20 -0.630390 1 Zn pz
144 -0.496027 2 S pz 55 -0.472796 1 Zn dxy
28 0.355842 1 Zn py 16 0.339002 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.812637D-02
MO Center= 4.0D-02, -2.1D-13, 4.4D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.800593 2 S s 7 8.689355 1 Zn s
24 6.066242 1 Zn px 133 4.595020 2 S px
54 1.350771 1 Zn dxx 4 1.048180 1 Zn s
15 -1.023360 1 Zn px 18 -0.921635 1 Zn px
27 -0.840168 1 Zn px 5 0.716775 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212118D-01
MO Center= 1.1D+00, 2.3D-14, -7.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.918103 1 Zn s 132 -5.259917 2 S s
24 4.205500 1 Zn px 125 -3.739044 2 S s
142 3.193404 2 S px 57 -2.584894 1 Zn dyy
59 -2.592323 1 Zn dzz 4 -1.559870 1 Zn s
5 -1.546193 1 Zn s 8 -1.160657 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756126D-01
MO Center= -1.1D+00, 8.5D-13, -3.0D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.108662 1 Zn s 54 -6.368848 1 Zn dxx
132 4.715908 2 S s 57 -3.893829 1 Zn dyy
59 -3.909587 1 Zn dzz 24 -2.938113 1 Zn px
8 -2.567699 1 Zn s 142 -2.492430 2 S px
5 -2.074864 1 Zn s 125 2.041532 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862429D-01
MO Center= 1.4D+00, -5.7D-13, -2.5D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834706 2 S py 134 -2.269886 2 S py
144 1.230914 2 S pz 135 -0.985543 2 S pz
140 -0.983713 2 S py 28 0.509164 1 Zn py
141 -0.427156 2 S pz 29 0.221115 1 Zn pz
152 0.208381 2 S dxy 49 -0.184477 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110454D-01
MO Center= 1.5D+00, -7.6D-14, 1.8D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695443 2 S pz 135 -2.107938 2 S pz
143 -1.170536 2 S py 134 0.915497 2 S py
141 -0.909357 2 S pz 29 0.446637 1 Zn pz
140 0.394903 2 S py 153 0.327479 2 S dxz
28 -0.193945 1 Zn py 50 -0.155003 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220283D-01
MO Center= 4.5D-01, -1.0D-14, -2.9D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.153614 1 Zn s 132 -8.169144 2 S s
133 4.232313 2 S px 24 3.926322 1 Zn px
57 -2.611824 1 Zn dyy 59 -2.593049 1 Zn dzz
142 -1.820390 2 S px 125 1.408639 2 S s
8 -1.193305 1 Zn s 139 0.914591 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766915D-01
MO Center= 1.3D+00, 1.0D-15, -6.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075473 2 S dyz 154 -0.574817 2 S dyy
156 0.574814 2 S dzz 58 -0.321545 1 Zn dyz
149 0.206312 2 S dyz 57 0.171920 1 Zn dyy
59 -0.171796 1 Zn dzz 148 -0.110274 2 S dyy
150 0.110267 2 S dzz 84 0.101071 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892447D-01
MO Center= 1.3D+00, -5.7D-15, -3.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.155059 2 S s 155 1.124756 2 S dyz
156 -0.871106 2 S dzz 124 -0.540347 2 S s
132 -0.455731 2 S s 151 -0.412576 2 S dxx
54 -0.380563 1 Zn dxx 58 -0.323634 1 Zn dyz
24 -0.304971 1 Zn px 149 0.211257 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999374D-01
MO Center= 1.2D+00, -1.1D-13, 5.2D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417922 2 S s 132 -2.698914 2 S s
124 -2.189446 2 S s 7 2.148980 1 Zn s
151 -1.874889 2 S dxx 54 -1.843070 1 Zn dxx
154 -1.449140 2 S dyy 156 -1.221739 2 S dzz
24 -0.980482 1 Zn px 59 -0.808109 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203327D-01
MO Center= 7.9D-01, -1.1D-14, -6.2D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611334 1 Zn dxy 152 1.316086 2 S dxy
143 -1.087130 2 S py 49 -0.846310 1 Zn dxy
56 0.699016 1 Zn dxz 153 0.570937 2 S dxz
144 -0.471554 2 S pz 31 0.443575 1 Zn dxy
50 -0.367145 1 Zn dxz 146 0.266970 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314895D-01
MO Center= 7.7D-01, 2.8D-15, -6.1D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677785 1 Zn dxz 144 -1.267625 2 S pz
153 1.273217 2 S dxz 50 -0.877322 1 Zn dxz
55 -0.727838 1 Zn dxy 143 0.549959 2 S py
152 -0.552332 2 S dxy 32 0.454944 1 Zn dxz
49 0.380584 1 Zn dxy 135 0.336053 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827340D-01
MO Center= -1.4D-01, 6.5D-15, -2.0D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.912600 2 S s 7 -2.867346 1 Zn s
4 2.601357 1 Zn s 5 2.456655 1 Zn s
57 2.187887 1 Zn dyy 142 -2.081236 2 S px
52 -1.564342 1 Zn dyz 59 1.360173 1 Zn dzz
24 -1.330668 1 Zn px 124 -1.194970 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899078D-01
MO Center= -7.6D-01, 4.6D-15, -1.4D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876205 1 Zn dyz 58 -1.070707 1 Zn dyz
51 -1.002929 1 Zn dyy 53 1.002859 1 Zn dzz
34 -0.960291 1 Zn dyz 57 0.572468 1 Zn dyy
59 -0.572188 1 Zn dzz 33 0.513259 1 Zn dyy
35 -0.513356 1 Zn dzz 40 0.489124 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973341D-01
MO Center= 1.9D-01, -3.6D-15, -6.1D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.940217 2 S s 7 -3.536351 1 Zn s
4 3.213556 1 Zn s 5 2.906995 1 Zn s
142 -2.593328 2 S px 59 2.481244 1 Zn dzz
57 1.809630 1 Zn dyy 24 -1.617150 1 Zn px
124 -1.467814 2 S s 132 1.470839 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623755D-01
MO Center= -4.3D-01, -5.1D-15, -5.0D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.552013 1 Zn dxy 55 -1.355349 1 Zn dxy
31 -1.234722 1 Zn dxy 50 1.107102 1 Zn dxz
152 0.779183 2 S dxy 37 0.631623 1 Zn dxy
56 -0.587967 1 Zn dxz 32 -0.535640 1 Zn dxz
153 0.338025 2 S dxz 134 0.315271 2 S py
Vector 58 Occ=0.000000D+00 E= 5.728500D-01
MO Center= -4.0D-01, 2.7D-15, -4.1D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.534669 1 Zn dxz 56 -1.351146 1 Zn dxz
32 -1.211359 1 Zn dxz 49 -1.099588 1 Zn dxy
153 0.780376 2 S dxz 38 0.615068 1 Zn dxz
55 0.586157 1 Zn dxy 31 0.525512 1 Zn dxy
135 0.367476 2 S pz 152 -0.338539 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.223262D-01
MO Center= -7.2D-01, 4.4D-14, -6.1D-14, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.647044 1 Zn s 7 -9.615003 1 Zn s
4 9.024285 1 Zn s 54 7.839775 1 Zn dxx
57 7.223313 1 Zn dyy 59 7.249707 1 Zn dzz
125 -3.236494 2 S s 3 3.092386 1 Zn s
6 1.902308 1 Zn s 33 -1.892922 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.482413D-01
MO Center= -5.3D-01, -3.9D-15, -2.6D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.250151 1 Zn s 132 -5.377863 2 S s
24 3.577855 1 Zn px 133 2.835752 2 S px
125 2.778904 2 S s 48 -2.761633 1 Zn dxx
15 -2.393698 1 Zn px 18 -1.856047 1 Zn px
142 -1.600520 2 S px 80 1.460268 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.698429D-01
MO Center= -7.7D-01, -1.6D-15, -3.6D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.365403 1 Zn fxxy 16 1.318979 1 Zn py
86 -1.243223 1 Zn fyyy 88 -1.242677 1 Zn fyzz
25 -1.067977 1 Zn py 19 0.808613 1 Zn py
13 0.713447 1 Zn py 82 -0.592545 1 Zn fxxz
17 0.572458 1 Zn pz 87 -0.541307 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.734786D-01
MO Center= -7.7D-01, -1.6D-14, 3.9D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.369845 1 Zn fxxz 17 1.323347 1 Zn pz
87 -1.243097 1 Zn fyyz 89 -1.242355 1 Zn fzzz
26 -1.071701 1 Zn pz 20 0.812115 1 Zn pz
14 0.713982 1 Zn pz 81 0.594474 1 Zn fxxy
16 -0.574263 1 Zn py 86 0.539520 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.319723D-01
MO Center= -4.8D-01, -7.1D-15, 2.8D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.015391 1 Zn dxx 4 2.627499 1 Zn s
5 2.361343 1 Zn s 132 -1.953022 2 S s
57 1.529936 1 Zn dyy 59 1.530807 1 Zn dzz
83 -1.165863 1 Zn fxyy 85 -1.164804 1 Zn fxzz
7 -1.038001 1 Zn s 3 0.980146 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.290082D+00
MO Center= 1.3D+00, 1.3D-14, -2.1D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.086367 2 S s 151 -3.827609 2 S dxx
154 -3.654501 2 S dyy 156 -3.661896 2 S dzz
132 -1.830694 2 S s 123 -1.591977 2 S s
142 -1.060028 2 S px 124 1.047892 2 S s
4 1.027942 1 Zn s 54 -1.007740 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369042D+00
MO Center= -7.5D-01, 1.2D-14, -1.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.952941 1 Zn fyyz 88 1.547604 1 Zn fyzz
89 -0.627133 1 Zn fzzz 86 -0.519038 1 Zn fyyy
77 -0.160770 1 Zn fyyz 78 -0.128203 1 Zn fyzz
82 -0.078916 1 Zn fxxz 17 -0.057272 1 Zn pz
67 0.055106 1 Zn fyyz 20 0.053254 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 1.369044D+00
MO Center= -7.5D-01, 7.6D-15, -2.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.909148 1 Zn fyzz 87 -1.541858 1 Zn fyyz
86 -0.670823 1 Zn fyyy 89 0.525501 1 Zn fzzz
78 -0.159059 1 Zn fyzz 77 0.128003 1 Zn fyyz
19 0.065208 1 Zn py 81 0.062425 1 Zn fxxy
68 0.053970 1 Zn fyzz 76 0.053436 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.370464D+00
MO Center= -7.1D-01, -1.4D-14, 3.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.766403 1 Zn fxyz 83 -1.463778 1 Zn fxyy
85 1.463776 1 Zn fxzz 74 -0.226858 1 Zn fxyz
149 -0.130166 2 S dyz 73 0.120033 1 Zn fxyy
75 -0.120040 1 Zn fxzz 64 0.077744 1 Zn fxyz
148 0.068980 2 S dyy 150 -0.068754 2 S dzz
Vector 68 Occ=0.000000D+00 E= 1.370467D+00
MO Center= -7.1D-01, -7.9D-15, 2.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.926193 1 Zn fxyz 83 1.381470 1 Zn fxyy
85 -1.383673 1 Zn fxzz 125 -0.269790 2 S s
74 -0.239966 1 Zn fxyz 149 -0.138698 2 S dyz
73 -0.114075 1 Zn fxyy 75 0.112683 1 Zn fxzz
156 0.109157 2 S dzz 151 0.100714 2 S dxx
Vector 69 Occ=0.000000D+00 E= 1.384270D+00
MO Center= 8.2D-02, -9.7D-15, 2.2D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.747209 1 Zn fxxz 144 -0.967584 2 S pz
141 0.940531 2 S pz 138 -0.917655 2 S pz
81 -0.758708 1 Zn fxxy 89 -0.562423 1 Zn fzzz
135 0.533225 2 S pz 87 -0.516618 1 Zn fyyz
143 0.420009 2 S py 140 -0.408266 2 S py
Vector 70 Occ=0.000000D+00 E= 1.389216D+00
MO Center= 1.4D-02, -3.8D-15, -3.3D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.801719 1 Zn fxxy 143 -0.891329 2 S py
137 -0.867995 2 S py 140 0.858328 2 S py
82 0.781816 1 Zn fxxz 88 -0.592994 1 Zn fyzz
86 -0.554881 1 Zn fyyy 134 0.492580 2 S py
144 -0.386890 2 S pz 138 -0.376757 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.510274D+00
MO Center= 3.3D-01, 2.2D-15, -1.1D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.411957 1 Zn s 5 5.833616 1 Zn s
7 -3.467994 1 Zn s 57 3.485034 1 Zn dyy
59 3.481954 1 Zn dzz 3 3.421538 1 Zn s
54 3.175840 1 Zn dxx 48 2.778350 1 Zn dxx
51 2.432131 1 Zn dyy 53 2.435139 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.587165D+00
MO Center= 8.9D-01, -2.0D-15, 5.2D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.607280 2 S pz 138 -1.382506 2 S pz
82 -1.347424 1 Zn fxxz 144 -1.181925 2 S pz
140 -0.698066 2 S py 135 0.688558 2 S pz
137 0.600455 2 S py 81 0.585207 1 Zn fxxy
143 0.513324 2 S py 87 0.383897 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.599536D+00
MO Center= 9.4D-01, -4.4D-15, -5.4D-17, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.623862 2 S py 137 -1.422224 2 S py
81 -1.282684 1 Zn fxxy 143 -1.186172 2 S py
141 0.705272 2 S pz 134 0.696382 2 S py
138 -0.617686 2 S pz 82 -0.557095 1 Zn fxxz
144 -0.515180 2 S pz 86 0.368154 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.618244D+00
MO Center= -3.9D-01, 8.7D-15, -6.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.552592 1 Zn s 5 10.188554 1 Zn s
7 -6.863274 1 Zn s 54 6.696979 1 Zn dxx
57 6.423274 1 Zn dyy 59 6.416936 1 Zn dzz
3 6.185312 1 Zn s 48 4.808859 1 Zn dxx
51 4.712889 1 Zn dyy 53 4.715592 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.892021D+00
MO Center= 5.4D-01, -1.5D-15, 2.6D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.167133 2 S px 48 1.678726 1 Zn dxx
83 -1.566915 1 Zn fxyy 85 -1.563532 1 Zn fxzz
4 1.526680 1 Zn s 151 -1.163453 2 S dxx
136 -1.119294 2 S px 15 0.989936 1 Zn px
3 0.848057 1 Zn s 124 0.812008 2 S s
Vector 76 Occ=0.000000D+00 E= 1.967171D+00
MO Center= 1.4D+00, -5.4D-16, -1.2D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401363 2 S dyz 155 -0.862206 2 S dyz
150 -0.722247 2 S dzz 148 0.587556 2 S dyy
154 -0.492238 2 S dyy 84 0.344745 1 Zn fxyz
156 0.313634 2 S dzz 125 0.217426 2 S s
85 -0.198113 1 Zn fxzz 124 0.152914 2 S s
Vector 77 Occ=0.000000D+00 E= 1.983229D+00
MO Center= 1.4D+00, 1.4D-15, -3.0D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.310045 2 S dyz 155 -0.808802 2 S dyz
148 -0.700791 2 S dyy 150 0.700832 2 S dzz
154 0.432630 2 S dyy 156 -0.432711 2 S dzz
84 0.319150 1 Zn fxyz 83 -0.170775 1 Zn fxyy
85 0.170679 1 Zn fxzz 58 0.089300 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.089667D+00
MO Center= 1.3D+00, 1.2D-15, 1.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731256 2 S dxz 153 -1.450906 2 S dxz
146 -0.751521 2 S dxy 82 -0.685912 1 Zn fxxz
152 0.629822 2 S dxy 50 -0.619300 1 Zn dxz
38 -0.594291 1 Zn dxz 32 0.549038 1 Zn dxz
81 0.297736 1 Zn fxxy 87 0.285598 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.105813D+00
MO Center= 1.2D+00, 7.9D-16, -1.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712908 2 S dxy 152 -1.441372 2 S dxy
37 -0.988121 1 Zn dxy 31 0.879008 1 Zn dxy
49 -0.816870 1 Zn dxy 147 0.743566 2 S dxz
81 -0.668918 1 Zn fxxy 153 -0.625692 2 S dxz
38 -0.428762 1 Zn dxz 32 0.381425 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.110961D+00
MO Center= -7.5D-01, 6.2D-16, -7.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.358351 1 Zn dyz 34 -2.805097 1 Zn dyz
41 -1.720668 1 Zn dzz 39 1.669967 1 Zn dyy
52 1.645564 1 Zn dyz 35 1.434404 1 Zn dzz
33 -1.397665 1 Zn dyy 109 1.100008 1 Zn gxxyz
116 1.101134 1 Zn gyyyz 118 1.101690 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.110981D+00
MO Center= -7.5D-01, -2.4D-15, 2.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.391119 1 Zn dyz 34 -2.832564 1 Zn dyz
39 -1.680418 1 Zn dyy 41 1.678496 1 Zn dzz
52 1.662083 1 Zn dyz 33 1.403527 1 Zn dyy
35 -1.402142 1 Zn dzz 109 1.110698 1 Zn gxxyz
116 1.112200 1 Zn gyyyz 118 1.112184 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.155497D+00
MO Center= -6.8D-01, -3.4D-16, 5.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.379278 1 Zn dxy 31 -3.679883 1 Zn dxy
49 2.282067 1 Zn dxy 38 1.899384 1 Zn dxz
32 -1.596041 1 Zn dxz 106 1.426006 1 Zn gxxxy
111 1.428030 1 Zn gxyyy 113 1.428485 1 Zn gxyzz
43 -1.322242 1 Zn dxy 50 0.989779 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.160138D+00
MO Center= -7.4D-01, 1.7D-16, 2.7D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.449688 1 Zn dxz 32 -3.744642 1 Zn dxz
50 2.352042 1 Zn dxz 37 -1.929917 1 Zn dxy
31 1.624125 1 Zn dxy 107 1.446344 1 Zn gxxxz
112 1.451618 1 Zn gxyyz 114 1.452088 1 Zn gxzzz
44 -1.343642 1 Zn dxz 49 -1.020125 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.227422D+00
MO Center= -4.8D-01, -1.1D-15, 2.3D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.880494 1 Zn dxx 132 2.571313 2 S s
7 -2.446900 1 Zn s 36 2.290885 1 Zn dxx
139 2.056454 2 S px 4 -2.015048 1 Zn s
30 -1.827174 1 Zn dxx 24 -1.780314 1 Zn px
15 1.643207 1 Zn px 125 -1.609022 2 S s
Vector 85 Occ=0.000000D+00 E= 2.385867D+00
MO Center= 6.0D-01, 5.6D-16, -2.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.339063 2 S s 7 2.287802 1 Zn s
132 -1.876207 2 S s 36 -1.745254 1 Zn dxx
30 1.727401 1 Zn dxx 4 -1.679432 1 Zn s
139 1.212875 2 S px 124 1.196966 2 S s
24 1.177306 1 Zn px 151 -1.082752 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.598303D+00
MO Center= 1.4D+00, -4.8D-16, 4.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.696548 2 S s 125 7.396639 2 S s
151 -3.482580 2 S dxx 154 -3.417410 2 S dyy
156 -3.427812 2 S dzz 123 -3.020652 2 S s
148 -2.822270 2 S dyy 145 -2.803938 2 S dxx
150 -2.805801 2 S dzz 7 1.463711 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772696D+00
MO Center= -7.6D-01, -2.8D-16, -3.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351966 1 Zn fxxy 76 1.322366 1 Zn fyyy
78 1.321931 1 Zn fyzz 13 -1.174765 1 Zn py
81 -0.801745 1 Zn fxxy 86 -0.805188 1 Zn fyyy
88 -0.805082 1 Zn fyzz 72 0.586842 1 Zn fxxz
77 0.574845 1 Zn fyyz 79 0.573646 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.773642D+00
MO Center= -7.6D-01, 4.4D-16, -8.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353206 1 Zn fxxz 77 1.322957 1 Zn fyyz
79 1.322651 1 Zn fzzz 14 -1.175729 1 Zn pz
82 -0.801376 1 Zn fxxz 87 -0.805033 1 Zn fyyz
89 -0.804918 1 Zn fzzz 71 -0.587380 1 Zn fxxy
76 -0.574372 1 Zn fyyy 78 -0.573492 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.895901D+00
MO Center= -6.4D-01, -2.0D-16, 7.7D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.542905 1 Zn fxyy 75 1.543637 1 Zn fxzz
70 1.363233 1 Zn fxxx 12 -1.277627 1 Zn px
4 1.198522 1 Zn s 80 -1.030398 1 Zn fxxx
7 -0.965697 1 Zn s 124 0.951088 2 S s
83 -0.829289 1 Zn fxyy 85 -0.828673 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.163856D+00
MO Center= -8.2D-01, 1.8D-14, -3.1D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.421799 1 Zn s 3 14.471660 1 Zn s
48 11.083612 1 Zn dxx 51 10.986721 1 Zn dyy
53 10.990398 1 Zn dzz 6 -10.693903 1 Zn s
5 9.038926 1 Zn s 57 5.914518 1 Zn dyy
59 5.911542 1 Zn dzz 54 5.872024 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.700067D+00
MO Center= -7.5D-01, 1.6D-16, -5.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.819258 1 Zn fyyz 87 -1.524953 1 Zn fyyz
79 -0.938458 1 Zn fzzz 89 0.511615 1 Zn fzzz
78 -0.347430 1 Zn fyzz 88 0.187378 1 Zn fyzz
67 0.146410 1 Zn fyyz 76 0.116868 1 Zn fyyy
86 -0.064258 1 Zn fyyy 69 -0.048861 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700068D+00
MO Center= -7.5D-01, 1.1D-17, -9.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.817952 1 Zn fyzz 88 -1.523497 1 Zn fyzz
76 -0.939764 1 Zn fyyy 86 0.513072 1 Zn fyyy
77 0.349224 1 Zn fyyz 87 -0.189379 1 Zn fyyz
68 0.146405 1 Zn fyzz 79 -0.115075 1 Zn fzzz
89 0.062257 1 Zn fzzz 66 -0.048866 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704400D+00
MO Center= -7.5D-01, -1.8D-16, -4.0D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.470337 1 Zn fxyz 84 -1.891854 1 Zn fxyz
73 1.542143 1 Zn fxyy 75 -1.538973 1 Zn fxzz
83 -0.842034 1 Zn fxyy 85 0.837632 1 Zn fxzz
64 0.180229 1 Zn fxyz 63 0.080053 1 Zn fxyy
65 -0.079962 1 Zn fxzz 155 0.061506 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704441D+00
MO Center= -7.5D-01, -2.1D-16, -4.2D-18, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.081122 1 Zn fxyz 73 -1.735212 1 Zn fxyy
75 1.735130 1 Zn fxzz 84 -1.679753 1 Zn fxyz
83 0.946027 1 Zn fxyy 85 -0.945914 1 Zn fxzz
64 0.160016 1 Zn fxyz 63 -0.090116 1 Zn fxyy
65 0.090114 1 Zn fxzz 155 0.054837 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772690D+00
MO Center= -7.3D-01, 1.0D-16, -4.1D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.713594 1 Zn fxxy 81 -1.562793 1 Zn fxxy
72 1.176983 1 Zn fxxz 76 -0.688826 1 Zn fyyy
78 -0.691823 1 Zn fyzz 82 -0.677832 1 Zn fxxz
86 0.447768 1 Zn fyyy 88 0.449399 1 Zn fyzz
79 -0.301163 1 Zn fzzz 77 -0.292884 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.773374D+00
MO Center= -7.3D-01, 1.5D-16, -6.0D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713343 1 Zn fxxz 82 -1.561835 1 Zn fxxz
71 -1.176874 1 Zn fxxy 77 -0.687597 1 Zn fyyz
79 -0.690496 1 Zn fzzz 81 0.677432 1 Zn fxxy
87 0.447046 1 Zn fyyz 89 0.448626 1 Zn fzzz
78 0.305364 1 Zn fyzz 76 0.297117 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.984154D+00
MO Center= -6.7D-01, 2.1D-16, -3.3D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.720924 1 Zn fxyy 75 1.724419 1 Zn fxzz
83 -1.610369 1 Zn fxyy 85 -1.612359 1 Zn fxzz
48 1.401951 1 Zn dxx 70 -1.402986 1 Zn fxxx
125 -1.273744 2 S s 139 0.923696 2 S px
15 0.785140 1 Zn px 80 0.760347 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.008756D+00
MO Center= -7.5D-01, -4.4D-16, 7.3D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.697308 1 Zn dyz 40 -2.711503 1 Zn dyz
109 -2.391725 1 Zn gxxyz 116 -2.390407 1 Zn gyyyz
118 -2.390478 1 Zn gyzzz 33 -1.857589 1 Zn dyy
35 1.856809 1 Zn dzz 39 1.362518 1 Zn dyy
41 -1.361520 1 Zn dzz 108 1.201931 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.008779D+00
MO Center= -7.5D-01, -2.1D-16, 8.8D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.714332 1 Zn dyz 40 -2.723985 1 Zn dyz
109 -2.402795 1 Zn gxxyz 116 -2.402431 1 Zn gyyyz
118 -2.400461 1 Zn gyzzz 35 -1.862289 1 Zn dzz
33 1.834956 1 Zn dyy 41 1.372399 1 Zn dzz
39 -1.339056 1 Zn dyy 110 1.213331 1 Zn gxxzz
Vector 100 Occ=0.000000D+00 E= 6.039442D+00
MO Center= -7.6D-01, 1.4D-16, -4.3D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.923929 1 Zn dxy 37 -3.641234 1 Zn dxy
111 -3.163938 1 Zn gxyyy 113 -3.163759 1 Zn gxyzz
106 -3.129013 1 Zn gxxxy 32 2.136147 1 Zn dxz
38 -1.579676 1 Zn dxz 43 1.525150 1 Zn dxy
112 -1.372981 1 Zn gxyyz 114 -1.372460 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040734D+00
MO Center= -7.6D-01, 5.5D-16, -7.4D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.926644 1 Zn dxz 38 -3.644711 1 Zn dxz
112 -3.165055 1 Zn gxyyz 114 -3.164888 1 Zn gxzzz
107 -3.129824 1 Zn gxxxz 31 -2.137324 1 Zn dxy
37 1.581183 1 Zn dxy 44 1.526493 1 Zn dxz
111 1.373154 1 Zn gxyyy 113 1.372700 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119947D+00
MO Center= -8.0D-01, -1.7D-16, 3.7D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.282325 1 Zn dxx 36 -2.489907 1 Zn dxx
105 -2.048615 1 Zn gxxxx 117 2.017024 1 Zn gyyzz
33 -1.681354 1 Zn dyy 35 -1.664488 1 Zn dzz
7 1.639189 1 Zn s 132 -1.563043 2 S s
39 1.261766 1 Zn dyy 41 1.249163 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.110959D+00
MO Center= -7.5D-01, 9.0D-17, -5.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.528564 1 Zn gxxyz 108 2.520816 1 Zn gxxyy
110 -2.386449 1 Zn gxxzz 116 -1.066369 1 Zn gyyyz
94 -0.874107 1 Zn gxxyz 118 -0.776175 1 Zn gyzzz
115 -0.422712 1 Zn gyyyy 93 -0.407983 1 Zn gxxyy
119 0.395032 1 Zn gzzzz 95 0.367893 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.110980D+00
MO Center= -7.5D-01, 1.4D-16, -4.7D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.908458 1 Zn gxxyz 108 -2.771394 1 Zn gxxyy
110 2.759459 1 Zn gxxzz 118 -0.831482 1 Zn gyzzz
116 -0.804387 1 Zn gyyyz 94 -0.776062 1 Zn gxxyz
115 0.495809 1 Zn gyyyy 95 -0.438623 1 Zn gxxzz
93 0.435842 1 Zn gxxyy 119 -0.425836 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.111886D+00
MO Center= -7.5D-01, -2.5D-16, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.509711 1 Zn gxyyz 113 -2.344465 1 Zn gxyzz
114 -2.098749 1 Zn gxzzz 97 -1.029276 1 Zn gxyyz
111 0.953109 1 Zn gxyyy 98 0.370378 1 Zn gxyzz
99 0.331690 1 Zn gxzzz 106 -0.175674 1 Zn gxxxy
96 -0.150956 1 Zn gxyyy 107 -0.072839 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.111888D+00
MO Center= -7.5D-01, -3.5D-16, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.420199 1 Zn gxyzz 112 2.574994 1 Zn gxyyz
111 -2.193356 1 Zn gxyyy 98 -1.014935 1 Zn gxyzz
114 -0.724198 1 Zn gxzzz 97 -0.407293 1 Zn gxyyz
96 0.346838 1 Zn gxyyy 107 -0.137276 1 Zn gxxxz
99 0.114298 1 Zn gxzzz 106 0.054534 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.113845D+00
MO Center= -7.5D-01, -1.2D-16, 3.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.988846 1 Zn gyyzz 119 -0.784451 1 Zn gzzzz
115 -0.747206 1 Zn gyyyy 102 -0.730522 1 Zn gyyzz
4 -0.529549 1 Zn s 109 0.254521 1 Zn gxxyz
110 0.203539 1 Zn gxxzz 48 -0.201512 1 Zn dxx
51 -0.200297 1 Zn dyy 53 -0.200676 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.113880D+00
MO Center= -7.5D-01, -2.9D-16, 6.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.299028 1 Zn gyzzz 116 3.221927 1 Zn gyyyz
103 0.521052 1 Zn gyzzz 101 -0.509194 1 Zn gyyyz
109 0.226313 1 Zn gxxyz 108 0.123155 1 Zn gxxyy
110 -0.116349 1 Zn gxxzz 94 -0.035985 1 Zn gxxyz
115 -0.025033 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.116056D+00
MO Center= -7.5D-01, 5.5D-17, 2.4D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.226757 1 Zn gxxxy 113 -2.493218 1 Zn gxyzz
111 -2.326260 1 Zn gxyyy 107 1.399549 1 Zn gxxxz
114 -1.144456 1 Zn gxzzz 112 -0.674945 1 Zn gxyyz
91 -0.503379 1 Zn gxxxy 98 0.399552 1 Zn gxyzz
96 0.373121 1 Zn gxyyy 92 -0.218332 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117430D+00
MO Center= -7.5D-01, -1.5D-16, 3.6D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.228486 1 Zn gxxxz 114 -2.402210 1 Zn gxzzz
112 -2.271372 1 Zn gxyyz 106 -1.400328 1 Zn gxxxy
113 1.300857 1 Zn gxyzz 111 0.936714 1 Zn gxyyy
92 -0.503737 1 Zn gxxxz 99 0.385053 1 Zn gxzzz
97 0.364333 1 Zn gxyyz 91 0.218491 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.141832D+00
MO Center= -7.5D-01, -5.5D-17, 2.6D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.282057 1 Zn gxxzz 108 3.149439 1 Zn gxxyy
105 -1.206577 1 Zn gxxxx 117 -0.801952 1 Zn gyyzz
95 -0.534599 1 Zn gxxzz 93 -0.513413 1 Zn gxxyy
119 -0.415823 1 Zn gzzzz 48 -0.399473 1 Zn dxx
115 -0.392759 1 Zn gyyyy 3 0.303711 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.853534D+00
MO Center= -7.8D-01, 1.0D-14, -8.2D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.763678 1 Zn s 3 26.585199 1 Zn s
6 -24.040574 1 Zn s 48 19.584013 1 Zn dxx
51 19.440842 1 Zn dyy 53 19.444722 1 Zn dzz
108 -17.281676 1 Zn gxxyy 110 -17.273181 1 Zn gxxzz
117 -17.271931 1 Zn gyyzz 39 -11.731348 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.210040D+01
MO Center= 1.4D+00, -7.2D-17, 1.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.039343 2 S s 125 3.349564 2 S s
122 -3.192290 2 S s 145 -2.354498 2 S dxx
148 -2.352431 2 S dyy 150 -2.347003 2 S dzz
123 1.839338 2 S s 154 -1.665414 2 S dyy
156 -1.667877 2 S dzz 151 -1.631472 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553549D+01
MO Center= -7.9D-01, 7.2D-15, 7.4D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.278752 1 Zn pz 23 11.288521 1 Zn pz
72 -9.180428 1 Zn fxxz 77 -9.162581 1 Zn fyyz
79 -9.162775 1 Zn fzzz 17 6.851492 1 Zn pz
82 -6.003961 1 Zn fxxz 87 -6.010888 1 Zn fyyz
89 -6.010821 1 Zn fzzz 13 -5.660813 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553566D+01
MO Center= -7.9D-01, 2.7D-14, 8.3D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.270635 1 Zn py 22 11.281795 1 Zn py
71 -9.174062 1 Zn fxxy 76 -9.157438 1 Zn fyyy
78 -9.157618 1 Zn fyzz 16 6.847227 1 Zn py
81 -6.000486 1 Zn fxxy 86 -6.007055 1 Zn fyyy
88 -6.006991 1 Zn fyzz 14 5.657231 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, -1.0D-14, -1.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.146377 1 Zn gxxyz 116 2.145798 1 Zn gyyyz
118 2.145791 1 Zn gyzzz 40 1.989385 1 Zn dyz
94 -1.427135 1 Zn gxxyz 101 -1.425141 1 Zn gyyyz
103 -1.425131 1 Zn gyzzz 34 -1.002585 1 Zn dyz
108 -0.973340 1 Zn gxxyy 110 0.970137 1 Zn gxxzz
Vector 117 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, -1.4D-14, 5.6D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.943390 1 Zn gxxyz 116 1.943072 1 Zn gyyyz
118 1.942648 1 Zn gyzzz 40 1.801240 1 Zn dyz
94 -1.292169 1 Zn gxxyz 101 -1.290685 1 Zn gyyyz
103 -1.290025 1 Zn gyzzz 110 -1.092304 1 Zn gxxzz
119 -1.081947 1 Zn gzzzz 115 1.063774 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560447D+01
MO Center= -7.3D-01, -9.6D-14, -2.6D-14, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.335832 1 Zn px 21 12.237522 1 Zn px
73 -10.051350 1 Zn fxyy 75 -10.052505 1 Zn fxzz
70 -9.857136 1 Zn fxxx 15 7.370705 1 Zn px
80 -6.446544 1 Zn fxxx 83 -6.410090 1 Zn fxyy
85 -6.409691 1 Zn fxzz 18 5.044190 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, 8.8D-14, 4.3D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.596098 1 Zn gxxxy 111 2.594839 1 Zn gxyyy
113 2.594725 1 Zn gxyzz 37 2.443608 1 Zn dxy
91 -1.707850 1 Zn gxxxy 96 -1.712538 1 Zn gxyyy
98 -1.712377 1 Zn gxyzz 107 1.297697 1 Zn gxxxz
112 1.297326 1 Zn gxyyz 114 1.296942 1 Zn gxzzz
Vector 120 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, 8.1D-15, -1.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.598581 1 Zn gxxxz 112 2.597131 1 Zn gxyyz
114 2.597016 1 Zn gxzzz 38 2.445499 1 Zn dxz
92 -1.708769 1 Zn gxxxz 97 -1.713499 1 Zn gxyyz
99 -1.713337 1 Zn gxzzz 106 -1.298619 1 Zn gxxxy
111 -1.297964 1 Zn gxyyy 113 -1.297578 1 Zn gxyzz
Vector 121 Occ=0.000000D+00 E= 1.565767D+01
MO Center= -7.1D-01, -3.2D-15, 8.1D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.744289 1 Zn gxxxx 36 1.649096 1 Zn dxx
117 -1.607841 1 Zn gyyzz 102 1.105196 1 Zn gyyzz
90 -1.098092 1 Zn gxxxx 108 0.940785 1 Zn gxxyy
110 0.939924 1 Zn gxxzz 30 -0.930595 1 Zn dxx
39 -0.829657 1 Zn dyy 41 -0.830083 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, 1.7D-16, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.508014 1 Zn fyyz 77 -1.434007 1 Zn fyyz
69 -0.833110 1 Zn fzzz 68 -0.719052 1 Zn fyzz
87 0.579405 1 Zn fyyz 79 0.473695 1 Zn fzzz
78 0.406940 1 Zn fyzz 66 0.245351 1 Zn fyyy
89 -0.195338 1 Zn fzzz 88 -0.168567 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, 4.1D-16, 9.2D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.503711 1 Zn fyzz 78 -1.427872 1 Zn fyzz
66 -0.837415 1 Zn fyyy 67 0.727503 1 Zn fyyz
88 0.580555 1 Zn fyzz 76 0.479831 1 Zn fyyy
77 -0.419017 1 Zn fyyz 69 -0.236901 1 Zn fzzz
86 -0.194188 1 Zn fyyy 87 0.166289 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, 1.5D-16, 6.9D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.284429 1 Zn fxyz 74 -1.877379 1 Zn fxyz
63 1.358828 1 Zn fxyy 65 -1.352502 1 Zn fxzz
73 -0.777563 1 Zn fxyy 75 0.772232 1 Zn fxzz
84 0.765733 1 Zn fxyz 83 0.316984 1 Zn fxyy
85 -0.315135 1 Zn fxzz 108 -0.076708 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, 1.0D-16, 5.3D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.711476 1 Zn fxyz 63 -1.642478 1 Zn fxyy
65 1.642088 1 Zn fxzz 74 -1.549884 1 Zn fxyz
73 0.938874 1 Zn fxyy 75 -0.938588 1 Zn fxzz
84 0.632162 1 Zn fxyz 83 -0.382957 1 Zn fxyy
85 0.382816 1 Zn fxzz 116 -0.025269 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575950D+01
MO Center= -7.7D-01, -8.4D-15, -1.8D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.596585 1 Zn gyyzz 108 7.533762 1 Zn gxxyy
110 7.529044 1 Zn gxxzz 6 7.048093 1 Zn s
4 -4.399254 1 Zn s 33 -4.011155 1 Zn dyy
35 -4.008633 1 Zn dzz 30 -3.974991 1 Zn dxx
115 3.800896 1 Zn gyyyy 119 3.796326 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577570D+01
MO Center= -7.6D-01, 5.3D-16, 2.8D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473702 1 Zn fxxy 71 -1.278262 1 Zn fxxy
62 1.073311 1 Zn fxxz 81 0.715703 1 Zn fxxy
68 -0.614604 1 Zn fyzz 66 -0.606066 1 Zn fyyy
72 -0.554627 1 Zn fxxz 78 0.520365 1 Zn fyzz
76 0.515495 1 Zn fyyy 82 0.310525 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577626D+01
MO Center= -7.6D-01, -4.6D-16, 1.1D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474020 1 Zn fxxz 72 -1.277223 1 Zn fxxz
61 -1.073449 1 Zn fxxy 82 0.716353 1 Zn fxxz
69 -0.610223 1 Zn fzzz 67 -0.601866 1 Zn fyyz
71 0.554169 1 Zn fxxy 79 0.519089 1 Zn fzzz
77 0.514323 1 Zn fyyz 81 -0.310827 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590201D+01
MO Center= -8.0D-01, -3.4D-17, 1.4D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.138071 1 Zn px 70 -2.086044 1 Zn fxxx
65 -1.687861 1 Zn fxzz 21 1.674327 1 Zn px
63 -1.680921 1 Zn fxyy 83 -1.553680 1 Zn fxyy
85 -1.555297 1 Zn fxzz 15 1.341764 1 Zn px
60 1.004389 1 Zn fxxx 18 0.907448 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726729D+01
MO Center= 1.4D+00, 4.1D-17, -9.3D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.262084 2 S pz 128 -1.111741 2 S pz
138 -0.868284 2 S pz 130 -0.547611 2 S py
141 0.539094 2 S pz 127 0.482378 2 S py
137 0.376744 2 S py 144 -0.366824 2 S pz
140 -0.233909 2 S py 135 0.215538 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728901D+01
MO Center= 1.4D+00, 3.0D-17, 4.5D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261569 2 S py 127 -1.112046 2 S py
137 -0.868898 2 S py 131 0.547388 2 S pz
140 0.539646 2 S py 128 -0.482511 2 S pz
138 -0.377010 2 S pz 143 -0.367245 2 S py
141 0.234150 2 S pz 134 0.215985 2 S py
Vector 132 Occ=0.000000D+00 E= 1.747281D+01
MO Center= 1.4D+00, -8.0D-18, 1.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398714 2 S px 126 -1.213499 2 S px
136 -1.072859 2 S px 139 0.924563 2 S px
12 0.813942 1 Zn px 15 0.610676 1 Zn px
21 0.562740 1 Zn px 70 -0.549401 1 Zn fxxx
83 -0.487848 1 Zn fxyy 85 -0.487719 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943860D+01
MO Center= -7.5D-01, 3.5D-15, -7.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.314098 1 Zn gxxyz 101 -3.558617 1 Zn gyyyz
109 -2.334295 1 Zn gxxyz 103 2.120856 1 Zn gyzzz
93 2.024064 1 Zn gxxyy 116 1.926400 1 Zn gyyyz
95 -1.865844 1 Zn gxxzz 118 -1.147583 1 Zn gyzzz
108 -1.096854 1 Zn gxxyy 110 1.007919 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943860D+01
MO Center= -7.5D-01, 6.2D-15, -1.4D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.342477 1 Zn gyyzz 94 -3.798637 1 Zn gxxyz
117 -2.339194 1 Zn gyyzz 93 2.108011 1 Zn gxxyy
95 -2.102892 1 Zn gxxzz 109 2.055394 1 Zn gxxyz
110 1.148996 1 Zn gxxzz 108 -1.129470 1 Zn gxxyy
100 -1.073608 1 Zn gyyyy 103 0.879726 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, -5.8D-15, 1.5D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.649825 1 Zn gxyyz 112 -4.139677 1 Zn gxyyz
98 -2.698968 1 Zn gxyzz 99 -2.425483 1 Zn gxzzz
113 1.460918 1 Zn gxyzz 114 1.312722 1 Zn gxzzz
96 1.204695 1 Zn gxyyy 111 -0.651605 1 Zn gxyyy
91 -0.305910 1 Zn gxxxy 106 0.166203 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, -3.5D-15, 8.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.491811 1 Zn gxyzz 113 -4.054404 1 Zn gxyzz
97 3.115956 1 Zn gxyyz 96 -2.595182 1 Zn gxyyy
112 -1.685983 1 Zn gxyyz 111 1.404317 1 Zn gxyyy
99 -0.791622 1 Zn gxzzz 114 0.428660 1 Zn gxzzz
92 -0.247779 1 Zn gxxxz 107 0.134622 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943901D+01
MO Center= -7.5D-01, -7.2D-16, -2.5D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.783847 1 Zn gxxyz 103 -3.351240 1 Zn gyzzz
109 -2.588181 1 Zn gxxyz 93 2.260001 1 Zn gxxyy
95 -2.081308 1 Zn gxxzz 118 1.814410 1 Zn gyzzz
101 1.756697 1 Zn gyyyz 108 -1.222699 1 Zn gxxyy
110 1.126059 1 Zn gxxzz 116 -0.950187 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943902D+01
MO Center= -7.5D-01, 3.0D-17, 2.6D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.425167 1 Zn gxxyz 102 3.740379 1 Zn gyyzz
93 -2.439773 1 Zn gxxyy 95 2.439072 1 Zn gxxzz
109 -2.394131 1 Zn gxxyz 117 -2.014792 1 Zn gyyzz
108 1.329607 1 Zn gxxyy 110 -1.309978 1 Zn gxxzz
104 -1.028673 1 Zn gzzzz 101 -0.941911 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944218D+01
MO Center= -7.5D-01, -4.2D-17, 4.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.751258 1 Zn gxxxy 98 -3.027122 1 Zn gxyzz
96 -2.732751 1 Zn gxyyy 106 -2.036777 1 Zn gxxxy
92 1.626905 1 Zn gxxxz 113 1.634680 1 Zn gxyzz
111 1.475408 1 Zn gxyyy 99 -1.422572 1 Zn gxzzz
107 -0.883341 1 Zn gxxxz 114 0.768320 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944307D+01
MO Center= -7.5D-01, -5.6D-17, 7.9D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.755647 1 Zn gxxxz 99 -2.868588 1 Zn gxzzz
97 -2.632100 1 Zn gxyyz 107 -2.039042 1 Zn gxxxz
98 1.715786 1 Zn gxyzz 91 -1.628776 1 Zn gxxxy
114 1.549021 1 Zn gxzzz 112 1.421073 1 Zn gxyyz
96 1.052644 1 Zn gxyyy 113 -0.927007 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945791D+01
MO Center= -7.5D-01, -3.4D-17, 2.4D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.969109 1 Zn gxxzz 93 3.786116 1 Zn gxxyy
110 -2.154978 1 Zn gxxzz 108 -2.056084 1 Zn gxxyy
90 -1.304292 1 Zn gxxxx 102 -0.974056 1 Zn gyyzz
105 0.722558 1 Zn gxxxx 117 0.509698 1 Zn gyyzz
104 -0.502913 1 Zn gzzzz 100 -0.472367 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491709D+01
MO Center= -7.5D-01, 9.2D-16, 4.8D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.190122 1 Zn py 14 3.928667 1 Zn pz
71 -3.700263 1 Zn fxxy 76 -3.702703 1 Zn fyyy
78 -3.702690 1 Zn fyzz 61 -3.439984 1 Zn fxxy
66 -3.438911 1 Zn fyyy 68 -3.438932 1 Zn fyzz
22 2.646839 1 Zn py 10 1.615086 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491712D+01
MO Center= -7.5D-01, -5.9D-16, 6.9D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.189785 1 Zn pz 13 -3.928518 1 Zn py
72 -3.700036 1 Zn fxxz 77 -3.702475 1 Zn fyyz
79 -3.702423 1 Zn fzzz 62 -3.439930 1 Zn fxxz
67 -3.438884 1 Zn fyyz 69 -3.438918 1 Zn fzzz
23 2.646568 1 Zn pz 11 1.615063 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501140D+01
MO Center= -7.5D-01, -3.4D-17, 5.1D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124489 1 Zn px 70 -4.133333 1 Zn fxxx
73 -4.096683 1 Zn fxyy 75 -4.096607 1 Zn fxzz
60 -3.746211 1 Zn fxxx 63 -3.758078 1 Zn fxyy
65 -3.758128 1 Zn fxzz 21 2.974205 1 Zn px
15 1.794982 1 Zn px 9 1.766632 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150408D+01
MO Center= -7.5D-01, 8.5D-16, -3.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.879049 1 Zn dyz 34 -16.648154 1 Zn dyz
94 14.123628 1 Zn gxxyz 101 14.124031 1 Zn gyyyz
103 14.124054 1 Zn gyzzz 109 10.471507 1 Zn gxxyz
116 10.471353 1 Zn gyyyz 118 10.471321 1 Zn gyzzz
40 -9.243465 1 Zn dyz 47 2.829430 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150408D+01
MO Center= -7.5D-01, 4.7D-17, 1.1D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.959458 1 Zn dyy 47 -10.919563 1 Zn dzz
33 -8.338114 1 Zn dyy 35 8.310019 1 Zn dzz
93 7.046851 1 Zn gxxyy 95 -7.076759 1 Zn gxxzz
100 7.074464 1 Zn gyyyy 104 -7.049560 1 Zn gzzzz
46 5.633267 1 Zn dyz 108 5.223361 1 Zn gxxyy
Vector 147 Occ=0.000000D+00 E= 4.151349D+01
MO Center= -7.5D-01, -1.2D-15, -4.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.730548 1 Zn dxy 31 -15.804224 1 Zn dxy
91 13.384788 1 Zn gxxxy 96 13.387029 1 Zn gxyyy
98 13.387044 1 Zn gxyzz 106 9.939062 1 Zn gxxxy
111 9.936411 1 Zn gxyyy 113 9.936394 1 Zn gxyzz
44 8.969794 1 Zn dxz 37 -8.737110 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151404D+01
MO Center= -7.5D-01, 1.2D-16, -8.7D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.730501 1 Zn dxz 32 -15.804343 1 Zn dxz
92 13.384804 1 Zn gxxxz 97 13.387096 1 Zn gxyyz
99 13.387110 1 Zn gxzzz 107 9.939110 1 Zn gxxxz
112 9.936384 1 Zn gxyyz 114 9.936369 1 Zn gxzzz
43 -8.969773 1 Zn dxy 38 -8.737060 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153598D+01
MO Center= -7.5D-01, 4.1D-16, -4.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.040663 1 Zn dxx 30 -9.974054 1 Zn dxx
90 8.417417 1 Zn gxxxx 102 -8.429411 1 Zn gyyzz
47 -6.538416 1 Zn dzz 45 -6.480714 1 Zn dyy
105 6.269191 1 Zn gxxxx 117 -6.281807 1 Zn gyyzz
36 -5.472627 1 Zn dxx 35 5.024571 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650838D+01
MO Center= -7.5D-01, 6.9D-15, 1.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.116154 1 Zn gxxyy 110 28.115294 1 Zn gxxzz
117 28.118734 1 Zn gyyzz 30 -21.382655 1 Zn dxx
33 -21.391052 1 Zn dyy 35 -21.389773 1 Zn dzz
93 20.717804 1 Zn gxxyy 95 20.717102 1 Zn gxxzz
102 20.719354 1 Zn gyyzz 6 17.291854 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457112D+01
MO Center= -7.5D-01, 2.0D-14, 3.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877295 1 Zn s 30 -26.250292 1 Zn dxx
33 -26.230477 1 Zn dyy 35 -26.230172 1 Zn dzz
108 25.424045 1 Zn gxxyy 110 25.423835 1 Zn gxxzz
117 25.415840 1 Zn gyyzz 3 20.813689 1 Zn s
6 20.064823 1 Zn s 5 -15.674336 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945672D+02
MO Center= 1.4D+00, 2.8D-19, 2.2D-21, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948935 2 S s 122 -1.733971 2 S s
120 -1.553651 2 S s 124 1.171198 2 S s
123 0.862980 2 S s 125 0.799642 2 S s
145 -0.577950 2 S dxx 148 -0.576656 2 S dyy
150 -0.576587 2 S dzz 154 -0.391208 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=S1Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.422948 0.000000 0.000000 0.000022 -0.000000 -0.000000
2 S 2.713503 0.000000 0.000000 -0.000022 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 13.67 |
----------------------------------------
| WALL | 0.04 | 14.44 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -2177.26083400 -6.2D-06 0.00002 0.00002 0.00285 0.00494 1088.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.18892 -0.00002
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=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2608340052 7.42D-05 1.60D-05 1067.3
Total DFT energy = -2177.260834005207
One electron energy = -3252.127448497293
Coulomb energy = 1055.416570302319
Exchange-Corr. energy = -96.586557762804
Nuclear repulsion energy = 116.036601952572
Numeric. integr. density = 44.999999976001
Total iterative time = 8.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496838D+02
MO Center= -7.5D-01, 2.7D-19, 1.0D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028614 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015391D+01
MO Center= 1.4D+00, -1.5D-19, -1.3D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410784 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318007D+01
MO Center= -7.5D-01, -1.4D-17, 2.1D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980258 1 Zn s 3 -0.049766 1 Zn s
108 0.029618 1 Zn gxxyy 110 0.029597 1 Zn gxxzz
117 0.029601 1 Zn gyyzz 4 0.025763 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816270D+01
MO Center= -7.5D-01, -3.3D-16, -1.3D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915931 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816203D+01
MO Center= -7.5D-01, 1.4D-15, -3.1D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915930 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816162D+01
MO Center= -7.5D-01, -1.3D-15, 2.8D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998427 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.511824D+00
MO Center= 1.4D+00, -5.6D-17, 3.0D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594476 2 S s 122 0.519595 2 S s
121 -0.320898 2 S s 120 -0.119791 2 S s
124 0.028138 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442697D+00
MO Center= 1.4D+00, 1.0D-16, 3.0D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650105 2 S py 127 0.348698 2 S py
131 0.282068 2 S pz 128 0.151293 2 S pz
137 0.049192 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432379D+00
MO Center= 1.4D+00, -3.1D-17, -1.7D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708522 2 S px 126 0.379481 2 S px
136 0.055578 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425072D+00
MO Center= 1.4D+00, 3.3D-17, -9.6D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650425 2 S pz 128 0.348912 2 S pz
130 -0.282206 2 S py 127 -0.151386 2 S py
138 0.047939 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.382042D+00
MO Center= -7.6D-01, 3.0D-16, -3.4D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640146 1 Zn s 4 0.365928 1 Zn s
30 0.169492 1 Zn dxx 33 0.169606 1 Zn dyy
35 0.169275 1 Zn dzz 5 -0.115583 1 Zn s
48 0.097796 1 Zn dxx 51 0.097629 1 Zn dyy
53 0.097627 1 Zn dzz 2 -0.076082 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761891D+00
MO Center= -7.5D-01, 1.3D-15, 4.1D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892312 1 Zn py 14 0.387157 1 Zn pz
22 -0.035341 1 Zn py 19 -0.029035 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.761492D+00
MO Center= -7.5D-01, -1.4D-16, -2.6D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975014 1 Zn px 21 -0.036415 1 Zn px
18 -0.032375 1 Zn px 73 0.025074 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760327D+00
MO Center= -7.5D-01, -7.3D-16, 1.8D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892473 1 Zn pz 13 -0.387227 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029059 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022575D+00
MO Center= 9.2D-01, -1.2D-17, 2.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590713 2 S s 30 0.385788 1 Zn dxx
123 -0.327626 2 S s 125 0.249998 2 S s
33 -0.188186 1 Zn dyy 35 -0.188324 1 Zn dzz
122 -0.184573 2 S s 121 0.089909 2 S s
151 0.071789 2 S dxx 154 0.059600 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540864D-01
MO Center= -7.5D-01, -6.4D-17, 6.3D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532910 1 Zn dxy 32 0.665102 1 Zn dxz
49 0.181573 1 Zn dxy 50 0.078781 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523809D-01
MO Center= -7.5D-01, -2.0D-15, 4.5D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533336 1 Zn dxz 31 -0.665287 1 Zn dxy
50 0.180704 1 Zn dxz 49 -0.078404 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516936D-01
MO Center= -7.5D-01, 9.3D-16, -1.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222538 1 Zn dyz 33 0.596221 1 Zn dyy
35 -0.546889 1 Zn dzz 52 0.141827 1 Zn dyz
51 0.070121 1 Zn dyy 53 -0.062491 1 Zn dzz
30 -0.047583 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516544D-01
MO Center= -7.5D-01, 2.9D-16, 3.3D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144872 1 Zn dyz 33 -0.612227 1 Zn dyy
35 0.612194 1 Zn dzz 52 0.132720 1 Zn dyz
51 -0.070980 1 Zn dyy 53 0.070961 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393249D-01
MO Center= -3.6D-01, -1.9D-15, 7.5D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874338 1 Zn dxx 35 -0.475897 1 Zn dzz
33 -0.412957 1 Zn dyy 124 -0.284276 2 S s
123 0.154578 2 S s 125 -0.122538 2 S s
48 0.100434 1 Zn dxx 122 0.088051 2 S s
34 0.067283 1 Zn dyz 53 -0.062916 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146203D-01
MO Center= 8.3D-01, -4.4D-16, 5.1D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453758 2 S px 4 0.323125 1 Zn s
136 0.224686 2 S px 125 0.177768 2 S s
124 0.163134 2 S s 3 0.161686 1 Zn s
129 -0.157269 2 S px 142 0.121575 2 S px
35 -0.090639 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847927D-01
MO Center= 1.3D+00, 1.7D-15, 9.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564563 2 S py 137 0.274086 2 S py
141 0.244955 2 S pz 143 0.241546 2 S py
130 -0.185511 2 S py 31 -0.145495 1 Zn dxy
138 0.118921 2 S pz 144 0.104802 2 S pz
127 -0.095159 2 S py 131 -0.080490 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449256D-01
MO Center= 1.3D+00, 2.1D-15, -5.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548732 2 S pz 138 0.265439 2 S pz
144 0.256434 2 S pz 140 -0.238085 2 S py
131 -0.180378 2 S pz 32 -0.140685 1 Zn dxz
137 -0.115170 2 S py 143 -0.111263 2 S py
128 -0.093162 2 S pz 130 0.078263 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577125D-01
MO Center= -8.7D-01, 1.3D-14, -3.0D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408239 1 Zn s 139 -0.313913 2 S px
15 0.189305 1 Zn px 142 -0.183202 2 S px
18 0.162483 1 Zn px 30 -0.156050 1 Zn dxx
136 -0.153777 2 S px 3 0.149539 1 Zn s
129 0.103120 2 S px 51 -0.091234 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191077D-01
MO Center= -8.1D-01, 1.3D-14, -5.6D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470587 1 Zn py 16 0.361557 1 Zn py
19 0.301619 1 Zn py 26 0.204185 1 Zn pz
140 -0.158744 2 S py 17 0.156768 1 Zn pz
143 -0.144346 2 S py 20 0.130990 1 Zn pz
152 -0.101723 2 S dxy 137 -0.078997 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136590D-01
MO Center= -8.3D-01, 4.0D-14, -1.0D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494923 1 Zn pz 17 0.347717 1 Zn pz
20 0.290311 1 Zn pz 25 -0.214739 1 Zn py
141 -0.168401 2 S pz 144 -0.156670 2 S pz
16 -0.150975 1 Zn py 19 -0.125847 1 Zn py
56 -0.088646 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.355997D-01
MO Center= -7.6D-01, -2.1D-14, 1.3D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146604 2 S s 24 1.116913 1 Zn px
7 1.093914 1 Zn s 27 0.437828 1 Zn px
125 -0.381637 2 S s 133 0.334404 2 S px
142 0.258678 2 S px 124 -0.233693 2 S s
8 0.225602 1 Zn s 54 -0.201226 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200215D-01
MO Center= -1.3D+00, 7.1D-13, -1.8D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167702 1 Zn s 4 0.453166 1 Zn s
132 0.208177 2 S s 24 -0.205379 1 Zn px
133 -0.141822 2 S px 5 0.139423 1 Zn s
142 -0.137096 2 S px 48 -0.111784 1 Zn dxx
30 -0.107378 1 Zn dxx 51 -0.107159 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.827074D-02
MO Center= -2.5D-01, 1.0D-13, 3.6D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915352 1 Zn py 29 0.396970 1 Zn pz
134 0.294153 2 S py 25 -0.248565 1 Zn py
16 -0.216588 1 Zn py 19 -0.177003 1 Zn py
55 -0.160322 1 Zn dxy 135 0.127602 2 S pz
26 -0.107795 1 Zn pz 152 0.106205 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443437D-02
MO Center= -2.8D-01, -4.9D-13, 1.2D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.924013 1 Zn pz 28 -0.400761 1 Zn py
135 0.271982 2 S pz 26 -0.248754 1 Zn pz
17 -0.222077 1 Zn pz 20 -0.181636 1 Zn pz
56 -0.135506 1 Zn dxz 134 -0.117925 2 S py
25 0.107891 1 Zn py 16 0.096356 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736197D-02
MO Center= 1.5D+00, 5.6D-13, -1.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524815 1 Zn s 132 -2.075828 2 S s
24 1.638450 1 Zn px 142 0.838440 2 S px
27 -0.720414 1 Zn px 8 -0.349272 1 Zn s
133 -0.307464 2 S px 54 -0.263000 1 Zn dxx
15 0.148172 1 Zn px 57 -0.144599 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262345D-02
MO Center= -4.0D-01, 1.4D-12, -3.1D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144147 2 S px 27 -1.148734 1 Zn px
132 -1.068015 2 S s 24 0.977191 1 Zn px
59 0.608325 1 Zn dzz 57 0.598007 1 Zn dyy
54 0.413160 1 Zn dxx 8 0.350231 1 Zn s
142 -0.340900 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865942D-02
MO Center= 4.9D-01, -5.9D-14, -2.8D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009890 2 S py 143 -1.034842 2 S py
135 0.872243 2 S pz 28 -0.636581 1 Zn py
25 -0.490498 1 Zn py 55 0.485018 1 Zn dxy
144 -0.449094 2 S pz 29 -0.276275 1 Zn pz
26 -0.212861 1 Zn pz 56 0.210480 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468468D-02
MO Center= 5.0D-01, -1.4D-12, 3.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009300 2 S pz 144 -1.034837 2 S pz
134 -0.871989 2 S py 29 -0.662185 1 Zn pz
56 0.480501 1 Zn dxz 143 0.449097 2 S py
26 -0.440443 1 Zn pz 28 0.287360 1 Zn py
55 -0.208533 1 Zn dxy 17 0.192026 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.371761D-02
MO Center= -6.4D-01, -1.3D-14, 3.8D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197120 1 Zn dyz 57 -0.641690 1 Zn dyy
59 0.641559 1 Zn dzz 155 0.153148 2 S dyz
52 -0.104545 1 Zn dyz 40 -0.098740 1 Zn dyz
154 -0.082105 2 S dyy 156 0.082073 2 S dzz
34 -0.078494 1 Zn dyz 51 0.055985 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341205D-02
MO Center= -6.4D-01, 3.7D-14, -7.6D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277411 1 Zn dyz 7 -0.825213 1 Zn s
57 0.663875 1 Zn dyy 59 -0.527771 1 Zn dzz
132 0.417981 2 S s 133 -0.192287 2 S px
8 0.183556 1 Zn s 155 0.166844 2 S dyz
24 -0.124436 1 Zn px 52 -0.110503 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284963D-02
MO Center= -8.1D-03, 5.2D-14, 5.6D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844494 1 Zn s 8 -3.540313 1 Zn s
132 1.588252 2 S s 54 -1.479248 1 Zn dxx
59 -1.306874 1 Zn dzz 57 -1.269885 1 Zn dyy
133 0.866121 2 S px 142 -0.814449 2 S px
27 -0.542727 1 Zn px 48 -0.527504 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164795D-02
MO Center= -4.8D-02, 2.7D-13, -7.4D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256416 1 Zn s 132 -9.346949 2 S s
133 3.650487 2 S px 24 3.021335 1 Zn px
125 1.600487 2 S s 8 -0.911239 1 Zn s
27 0.881347 1 Zn px 59 -0.647652 1 Zn dzz
57 -0.559581 1 Zn dyy 54 -0.453843 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.787256D-03
MO Center= -5.7D-01, -8.1D-14, -2.9D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661405 1 Zn dxy 28 0.738724 1 Zn py
56 0.720784 1 Zn dxz 134 -0.558551 2 S py
25 -0.420145 1 Zn py 29 0.320483 1 Zn pz
152 -0.314168 2 S dxy 16 0.298596 1 Zn py
143 -0.275326 2 S py 135 -0.242316 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003773D-02
MO Center= -5.8D-01, -5.8D-13, 1.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721503 1 Zn dxz 55 -0.746842 1 Zn dxy
29 0.710115 1 Zn pz 135 -0.515663 2 S pz
26 -0.406347 1 Zn pz 144 -0.335826 2 S pz
17 0.317524 1 Zn pz 28 -0.308077 1 Zn py
153 -0.275794 2 S dxz 20 0.253045 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105307D-02
MO Center= -3.7D-01, -4.1D-13, 9.5D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071044 1 Zn pz 56 1.015525 1 Zn dxz
25 -0.897916 1 Zn py 29 -0.829868 1 Zn pz
17 -0.805936 1 Zn pz 20 -0.649605 1 Zn pz
144 -0.487316 2 S pz 55 -0.440306 1 Zn dxy
28 0.359779 1 Zn py 16 0.349461 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146117D-02
MO Center= -4.0D-01, -9.4D-14, -8.9D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059043 1 Zn py 55 0.990745 1 Zn dxy
26 0.892713 1 Zn pz 28 -0.838201 1 Zn py
16 -0.805238 1 Zn py 19 -0.649092 1 Zn py
143 -0.512824 2 S py 56 0.429523 1 Zn dxz
29 -0.363424 1 Zn pz 17 -0.349075 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554127D-02
MO Center= -6.1D-02, 7.6D-14, -9.8D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376889 2 S s 7 7.927984 1 Zn s
24 5.810307 1 Zn px 133 4.386282 2 S px
54 1.289325 1 Zn dxx 4 1.048973 1 Zn s
15 -0.999354 1 Zn px 18 -0.896992 1 Zn px
27 -0.821765 1 Zn px 5 0.708291 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152361D-01
MO Center= 8.4D-01, -2.0D-15, 8.5D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.525880 1 Zn s 132 -6.436276 2 S s
24 4.988837 1 Zn px 125 -4.008393 2 S s
142 3.169501 2 S px 59 -2.399201 1 Zn dzz
57 -2.371611 1 Zn dyy 5 -1.353606 1 Zn s
4 -1.340736 1 Zn s 8 -1.063294 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702140D-01
MO Center= -1.1D+00, -9.7D-14, 2.1D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439574 1 Zn s 54 -6.197447 1 Zn dxx
132 4.442804 2 S s 57 -3.932902 1 Zn dyy
59 -3.937975 1 Zn dzz 24 -2.723126 1 Zn px
8 -2.591330 1 Zn s 142 -2.200585 2 S px
5 -2.025327 1 Zn s 125 1.682541 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043353D-01
MO Center= 1.5D+00, -2.2D-14, -5.5D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519393 2 S py 134 -2.023562 2 S py
144 1.093094 2 S pz 135 -0.877969 2 S pz
140 -0.820340 2 S py 152 0.464938 2 S dxy
28 0.416476 1 Zn py 141 -0.355923 2 S pz
55 0.220471 1 Zn dxy 153 0.201729 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132556D-01
MO Center= 1.5D+00, 2.1D-14, -4.5D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616085 2 S pz 135 -2.067555 2 S pz
143 -1.135058 2 S py 134 0.897061 2 S py
141 -0.869820 2 S pz 29 0.428606 1 Zn pz
153 0.398432 2 S dxz 140 0.377393 2 S py
28 -0.185962 1 Zn py 152 -0.172864 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173824D-01
MO Center= 5.3D-01, 7.3D-15, -2.8D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053381 1 Zn s 132 -8.096029 2 S s
133 4.220895 2 S px 24 3.751662 1 Zn px
57 -2.591078 1 Zn dyy 59 -2.545289 1 Zn dzz
142 -1.869347 2 S px 125 1.609130 2 S s
8 -1.179869 1 Zn s 139 0.882828 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407082D-01
MO Center= 1.3D+00, -3.5D-15, 6.4D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122413 2 S dyz 156 -0.574629 2 S dzz
7 -0.506217 1 Zn s 133 -0.469060 2 S px
154 0.469640 2 S dyy 142 0.464123 2 S px
125 0.390541 2 S s 58 -0.383793 1 Zn dyz
24 -0.323989 1 Zn px 4 -0.234288 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417641D-01
MO Center= 1.3D+00, -2.0D-15, 6.7D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057595 2 S dyz 154 -0.568140 2 S dyy
156 0.568436 2 S dzz 58 -0.359614 1 Zn dyz
149 0.222180 2 S dyz 57 0.193362 1 Zn dyy
59 -0.193121 1 Zn dzz 148 -0.119356 2 S dyy
150 0.119414 2 S dzz 84 0.095089 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001885D-01
MO Center= 1.2D+00, 8.0D-15, -5.7D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960884 2 S s 132 -2.401606 2 S s
124 -2.085226 2 S s 7 1.831338 1 Zn s
151 -1.818029 2 S dxx 54 -1.807111 1 Zn dxx
154 -1.292128 2 S dyy 156 -1.171984 2 S dzz
24 -1.107498 1 Zn px 59 -0.793453 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045672D-01
MO Center= 8.2D-01, 1.0D-14, 6.0D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675221 1 Zn dxy 143 -1.525772 2 S py
152 1.242565 2 S dxy 49 -0.750843 1 Zn dxy
56 0.726858 1 Zn dxz 144 -0.662023 2 S pz
153 0.539135 2 S dxz 134 0.514888 2 S py
31 0.389144 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191861D-01
MO Center= 8.1D-01, 6.2D-15, -1.3D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652678 1 Zn dxz 144 -1.396094 2 S pz
153 1.258218 2 S dxz 50 -0.824516 1 Zn dxz
55 -0.717082 1 Zn dxy 143 0.605745 2 S py
152 -0.545928 2 S dxy 135 0.433374 2 S pz
32 0.428293 1 Zn dxz 49 0.357749 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885441D-01
MO Center= 6.9D-01, 8.5D-16, -1.8D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564173 2 S s 7 -3.747411 1 Zn s
4 3.525597 1 Zn s 142 -3.290073 2 S px
5 3.145319 1 Zn s 57 2.425315 1 Zn dyy
59 2.122088 1 Zn dzz 24 -2.022033 1 Zn px
124 -1.928099 2 S s 132 1.710790 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894598D-01
MO Center= -7.6D-01, -4.8D-15, 8.8D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878683 1 Zn dyz 58 -1.071704 1 Zn dyz
51 -1.001267 1 Zn dyy 53 1.000808 1 Zn dzz
34 -0.961690 1 Zn dyz 57 0.572118 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512112 1 Zn dyy
35 -0.512741 1 Zn dzz 40 0.488769 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896616D-01
MO Center= -6.4D-01, -3.2D-15, 7.5D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.366198 2 S s 52 1.917483 1 Zn dyz
59 1.141710 1 Zn dzz 58 -1.095591 1 Zn dyz
7 -1.062950 1 Zn s 53 -1.032523 1 Zn dzz
4 0.990412 1 Zn s 142 -0.987890 2 S px
34 -0.981679 1 Zn dyz 5 0.880566 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648118D-01
MO Center= -4.6D-01, 1.5D-15, 2.6D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580590 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240519 1 Zn dxy 50 1.119702 1 Zn dxz
152 0.707156 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617806 1 Zn dxz 32 -0.538254 1 Zn dxz
134 0.386578 2 S py 153 0.306831 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.720238D-01
MO Center= -4.3D-01, -1.0D-14, 2.5D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.555068 1 Zn dxz 56 -1.376385 1 Zn dxz
32 -1.228197 1 Zn dxz 49 -1.108628 1 Zn dxy
153 0.750054 2 S dxz 38 0.627545 1 Zn dxz
55 0.597205 1 Zn dxy 31 0.532907 1 Zn dxy
135 0.375868 2 S pz 152 -0.325443 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.174477D-01
MO Center= -8.3D-01, 2.3D-14, -1.6D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.448607 1 Zn s 5 -9.838838 1 Zn s
4 -9.136162 1 Zn s 54 -7.977517 1 Zn dxx
57 -7.496671 1 Zn dyy 59 -7.498170 1 Zn dzz
125 3.202978 2 S s 3 -3.135525 1 Zn s
6 -1.987354 1 Zn s 33 1.905837 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.489355D-01
MO Center= -4.7D-01, -4.0D-15, 3.3D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.546345 1 Zn s 132 -5.133488 2 S s
24 3.475995 1 Zn px 133 2.796847 2 S px
125 2.755034 2 S s 48 -2.584912 1 Zn dxx
15 -2.458238 1 Zn px 18 -1.887572 1 Zn px
142 -1.666757 2 S px 4 1.533148 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.616543D-01
MO Center= -7.7D-01, -1.6D-14, -1.1D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.379404 1 Zn fxxy 16 1.328590 1 Zn py
86 -1.244675 1 Zn fyyy 88 -1.244258 1 Zn fyzz
25 -1.073531 1 Zn py 19 0.815716 1 Zn py
13 0.714100 1 Zn py 82 -0.598793 1 Zn fxxz
17 0.576787 1 Zn pz 87 -0.541802 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.628541D-01
MO Center= -7.7D-01, -1.5D-14, 3.1D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.375717 1 Zn fxxz 17 1.328765 1 Zn pz
87 -1.246926 1 Zn fyyz 89 -1.245893 1 Zn fzzz
26 -1.075389 1 Zn pz 20 0.815873 1 Zn pz
14 0.714060 1 Zn pz 81 0.597203 1 Zn fxxy
16 -0.576764 1 Zn py 86 0.541461 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.116146D-01
MO Center= -4.3D-01, 1.1D-15, -1.8D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.960396 1 Zn dxx 4 2.445792 1 Zn s
132 -2.314023 2 S s 5 2.206003 1 Zn s
57 1.345295 1 Zn dyy 59 1.342708 1 Zn dzz
83 -1.092646 1 Zn fxyy 85 -1.088333 1 Zn fxzz
24 0.929605 1 Zn px 80 -0.908846 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.294412D+00
MO Center= 1.3D+00, 1.2D-14, 1.3D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.254875 2 S s 151 -3.797925 2 S dxx
154 -3.672438 2 S dyy 156 -3.648618 2 S dzz
132 -1.776703 2 S s 123 -1.550553 2 S s
4 1.316666 1 Zn s 142 -1.188699 2 S px
54 -0.930297 1 Zn dxx 7 0.818328 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.352726D+00
MO Center= 2.8D-01, -1.8D-14, -8.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.579073 1 Zn fxxy 140 1.127288 2 S py
143 -1.124660 2 S py 137 -1.054533 2 S py
82 0.685316 1 Zn fxxz 134 0.627223 2 S py
86 -0.510249 1 Zn fyyy 88 -0.486957 1 Zn fyzz
141 0.489133 2 S pz 144 -0.487992 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.366345D+00
MO Center= -7.1D-01, 6.4D-15, -3.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.685484 1 Zn fxyz 83 -1.497301 1 Zn fxyy
85 1.496470 1 Zn fxzz 74 -0.221902 1 Zn fxyz
149 -0.145521 2 S dyz 73 0.123711 1 Zn fxyy
75 -0.123664 1 Zn fxzz 148 0.081306 2 S dyy
150 -0.080907 2 S dzz 64 0.075479 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366355D+00
MO Center= -7.1D-01, 3.0D-14, -5.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.993453 1 Zn fxyz 83 1.362458 1 Zn fxyy
85 -1.322716 1 Zn fxzz 74 -0.247344 1 Zn fxyz
149 -0.161904 2 S dyz 4 0.135498 1 Zn s
73 -0.112083 1 Zn fxyy 75 0.109788 1 Zn fxzz
5 0.101047 1 Zn s 64 0.084134 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366879D+00
MO Center= -7.5D-01, -1.9D-14, 6.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.313302 1 Zn fyzz 87 0.865875 1 Zn fyyz
86 -0.794940 1 Zn fyyy 89 -0.256164 1 Zn fzzz
78 -0.192731 1 Zn fyzz 82 -0.088298 1 Zn fxxz
19 0.074684 1 Zn py 77 -0.071425 1 Zn fyyz
68 0.065400 1 Zn fyzz 76 0.064327 1 Zn fyyy
Vector 69 Occ=0.000000D+00 E= 1.366901D+00
MO Center= -7.5D-01, -2.1D-14, 3.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.322697 1 Zn fyyz 88 -0.851989 1 Zn fyzz
89 -0.788868 1 Zn fzzz 86 0.271348 1 Zn fyyy
77 -0.193656 1 Zn fyyz 20 0.072524 1 Zn pz
78 0.069896 1 Zn fyzz 67 0.065604 1 Zn fyyz
79 0.063683 1 Zn fzzz 17 -0.063104 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 1.372745D+00
MO Center= 1.4D-01, 3.2D-15, -3.1D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.693084 1 Zn fxxz 144 -1.016016 2 S pz
141 1.001491 2 S pz 138 -0.961375 2 S pz
81 -0.734951 1 Zn fxxy 135 0.562681 2 S pz
89 -0.549580 1 Zn fzzz 87 -0.490780 1 Zn fyyz
143 0.440817 2 S py 140 -0.434513 2 S py
Vector 71 Occ=0.000000D+00 E= 1.493161D+00
MO Center= 4.7D-01, 3.8D-15, 6.0D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.501859 1 Zn s 5 5.191999 1 Zn s
7 -3.133791 1 Zn s 57 3.101134 1 Zn dyy
59 3.100506 1 Zn dzz 3 3.062399 1 Zn s
54 2.805057 1 Zn dxx 48 2.554136 1 Zn dxx
51 2.151885 1 Zn dyy 53 2.154262 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.548780D+00
MO Center= 7.0D-01, -1.5D-15, 2.1D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.517336 1 Zn fxxy 140 -1.518737 2 S py
137 1.276609 2 S py 143 1.125425 2 S py
82 0.658384 1 Zn fxxz 134 -0.657313 2 S py
141 -0.658988 2 S pz 138 0.553927 2 S pz
144 0.488327 2 S pz 86 -0.435333 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.576176D+00
MO Center= 8.3D-01, 2.7D-16, 9.1D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.583987 2 S pz 82 -1.402334 1 Zn fxxz
138 -1.350639 2 S pz 144 -1.168119 2 S pz
140 -0.687301 2 S py 135 0.680465 2 S pz
81 0.608476 1 Zn fxxy 137 0.586049 2 S py
143 0.506854 2 S py 87 0.401279 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.607643D+00
MO Center= -4.5D-01, 1.7D-14, 8.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.934864 1 Zn s 5 10.469599 1 Zn s
7 -7.096899 1 Zn s 54 6.808428 1 Zn dxx
57 6.591041 1 Zn dyy 59 6.596240 1 Zn dzz
3 6.327965 1 Zn s 48 4.936607 1 Zn dxx
51 4.806976 1 Zn dyy 53 4.803864 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.868747D+00
MO Center= 6.1D-01, 8.6D-16, -6.9D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.944501 2 S px 4 1.594866 1 Zn s
48 1.550243 1 Zn dxx 85 -1.541143 1 Zn fxzz
83 -1.414431 1 Zn fxyy 136 -0.988025 2 S px
151 -0.964145 2 S dxx 15 0.894228 1 Zn px
3 0.847384 1 Zn s 5 0.788139 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.909848D+00
MO Center= 1.4D+00, 1.5D-16, -2.1D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.306755 2 S dyz 155 -0.824356 2 S dyz
148 -0.697345 2 S dyy 150 0.697460 2 S dzz
154 0.440250 2 S dyy 156 -0.439658 2 S dzz
84 0.361434 1 Zn fxyz 85 0.193406 1 Zn fxzz
83 -0.192387 1 Zn fxyy 58 0.093760 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.913764D+00
MO Center= 1.3D+00, 1.2D-15, -3.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.318440 2 S dyz 155 -0.830569 2 S dyz
139 -0.796365 2 S px 83 0.717859 1 Zn fxyy
156 0.708767 2 S dzz 148 0.690383 2 S dyy
151 0.567370 2 S dxx 48 -0.562157 1 Zn dxx
150 -0.545089 2 S dzz 124 -0.429731 2 S s
Vector 78 Occ=0.000000D+00 E= 2.027855D+00
MO Center= 1.3D+00, -1.2D-15, -6.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724173 2 S dxy 152 -1.466836 2 S dxy
147 0.748112 2 S dxz 81 -0.739540 1 Zn fxxy
153 -0.636454 2 S dxz 49 -0.503764 1 Zn dxy
37 -0.363589 1 Zn dxy 31 0.356527 1 Zn dxy
82 -0.320884 1 Zn fxxz 86 0.304352 1 Zn fyyy
Vector 79 Occ=0.000000D+00 E= 2.065583D+00
MO Center= 1.3D+00, -9.8D-18, 7.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.726778 2 S dxz 153 -1.462194 2 S dxz
146 -0.749242 2 S dxy 82 -0.709745 1 Zn fxxz
152 0.634440 2 S dxy 50 -0.593696 1 Zn dxz
38 -0.536612 1 Zn dxz 32 0.502328 1 Zn dxz
81 0.307955 1 Zn fxxy 87 0.295315 1 Zn fyyz
Vector 80 Occ=0.000000D+00 E= 2.108305D+00
MO Center= -7.5D-01, -6.7D-16, -1.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.228551 1 Zn dyz 34 -2.698734 1 Zn dyz
39 -1.759992 1 Zn dyy 41 1.759959 1 Zn dzz
52 1.583046 1 Zn dyz 33 1.471105 1 Zn dyy
35 -1.471209 1 Zn dzz 109 1.058276 1 Zn gxxyz
116 1.060981 1 Zn gyyyz 118 1.060891 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108383D+00
MO Center= -7.5D-01, -2.2D-15, 1.5D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.519886 1 Zn dyz 34 -2.942248 1 Zn dyz
52 1.725922 1 Zn dyz 39 1.615144 1 Zn dyy
41 -1.613347 1 Zn dzz 35 1.356298 1 Zn dzz
33 -1.342374 1 Zn dyy 109 1.153739 1 Zn gxxyz
116 1.156060 1 Zn gyyyz 118 1.157230 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.144598D+00
MO Center= -7.6D-01, 2.6D-15, 4.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.483695 1 Zn dxy 31 -3.778536 1 Zn dxy
49 2.380851 1 Zn dxy 38 1.945355 1 Zn dxz
32 -1.639405 1 Zn dxz 111 1.470629 1 Zn gxyyy
113 1.471189 1 Zn gxyzz 106 1.462142 1 Zn gxxxy
43 -1.353978 1 Zn dxy 50 1.032987 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.149444D+00
MO Center= -7.4D-01, -9.5D-16, 5.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.464455 1 Zn dxz 32 -3.760615 1 Zn dxz
50 2.359966 1 Zn dxz 37 -1.937007 1 Zn dxy
31 1.631630 1 Zn dxy 114 1.462905 1 Zn gxzzz
107 1.455498 1 Zn gxxxz 112 1.462337 1 Zn gxyyz
44 -1.347721 1 Zn dxz 49 -1.023926 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.208922D+00
MO Center= -3.8D-01, -1.4D-15, 4.1D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.798266 1 Zn dxx 132 2.482074 2 S s
4 -2.326346 1 Zn s 7 -2.266093 1 Zn s
36 2.202011 1 Zn dxx 139 2.137525 2 S px
5 -1.758551 1 Zn s 125 -1.762214 2 S s
24 -1.732777 1 Zn px 15 1.717781 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.360364D+00
MO Center= 5.0D-01, -1.0D-15, 3.5D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.419314 1 Zn s 125 -2.231084 2 S s
132 -2.022386 2 S s 36 -1.878847 1 Zn dxx
30 1.833402 1 Zn dxx 4 -1.566883 1 Zn s
24 1.264766 1 Zn px 124 1.261517 2 S s
139 1.138286 2 S px 151 -1.059782 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.585341D+00
MO Center= 1.4D+00, 3.9D-16, 3.9D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.750010 2 S s 125 7.534174 2 S s
151 -3.523753 2 S dxx 154 -3.488539 2 S dyy
156 -3.479690 2 S dzz 123 -3.043851 2 S s
145 -2.835452 2 S dxx 148 -2.822658 2 S dyy
150 -2.836118 2 S dzz 7 1.415305 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772329D+00
MO Center= -7.6D-01, 7.5D-15, 2.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351976 1 Zn fxxy 76 1.318287 1 Zn fyyy
78 1.316731 1 Zn fyzz 13 -1.170565 1 Zn py
81 -0.802032 1 Zn fxxy 86 -0.805142 1 Zn fyyy
88 -0.804613 1 Zn fyzz 72 0.586640 1 Zn fxxz
77 0.575101 1 Zn fyyz 79 0.570770 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774816D+00
MO Center= -7.6D-01, 6.5D-16, -1.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349986 1 Zn fxxz 77 1.318582 1 Zn fyyz
79 1.317023 1 Zn fzzz 14 -1.169731 1 Zn pz
82 -0.802798 1 Zn fxxz 87 -0.805149 1 Zn fyyz
89 -0.804610 1 Zn fzzz 71 -0.585775 1 Zn fxxy
76 -0.572742 1 Zn fyyy 78 -0.568341 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.891779D+00
MO Center= -6.5D-01, 3.5D-16, -4.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.541857 1 Zn fxyy 75 1.535190 1 Zn fxzz
70 1.368893 1 Zn fxxx 12 -1.279180 1 Zn px
80 -1.031744 1 Zn fxxx 7 -0.898254 1 Zn s
4 0.874311 1 Zn s 124 0.867128 2 S s
83 -0.828974 1 Zn fxyy 85 -0.827076 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.151011D+00
MO Center= -8.1D-01, 5.1D-14, 3.6D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.565594 1 Zn s 3 14.570157 1 Zn s
48 11.149115 1 Zn dxx 51 11.059843 1 Zn dyy
53 11.058211 1 Zn dzz 6 -10.774139 1 Zn s
5 9.082778 1 Zn s 57 5.948868 1 Zn dyy
59 5.949882 1 Zn dzz 54 5.911285 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.702881D+00
MO Center= -7.5D-01, -3.2D-16, -5.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645814 1 Zn fyzz 88 -1.430127 1 Zn fyzz
77 1.031433 1 Zn fyyz 76 -0.882268 1 Zn fyyy
87 -0.557590 1 Zn fyyz 86 0.481139 1 Zn fyyy
79 -0.341776 1 Zn fzzz 89 0.186318 1 Zn fzzz
68 0.137832 1 Zn fyzz 67 0.053681 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.702882D+00
MO Center= -7.5D-01, -2.4D-16, -4.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.646978 1 Zn fyyz 87 -1.430815 1 Zn fyyz
78 -1.028526 1 Zn fyzz 79 -0.881103 1 Zn fzzz
88 0.555872 1 Zn fyzz 89 0.480451 1 Zn fzzz
76 0.344682 1 Zn fyyy 86 -0.188035 1 Zn fyyy
67 0.137857 1 Zn fyyz 68 -0.053617 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706173D+00
MO Center= -7.5D-01, 5.6D-16, -1.2D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.080108 1 Zn fxyz 84 -2.222921 1 Zn fxyz
73 -1.104069 1 Zn fxyy 75 1.106227 1 Zn fxzz
83 0.600763 1 Zn fxyy 85 -0.603446 1 Zn fxzz
64 0.212410 1 Zn fxyz 155 0.072263 2 S dyz
63 -0.057510 1 Zn fxyy 65 0.057558 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706177D+00
MO Center= -7.5D-01, 5.7D-16, -1.0D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.210257 1 Zn fxyz 73 2.043276 1 Zn fxyy
75 -2.036813 1 Zn fxzz 84 -1.204196 1 Zn fxyz
83 -1.115476 1 Zn fxyy 85 1.107439 1 Zn fxzz
64 0.115066 1 Zn fxyz 63 0.106276 1 Zn fxyy
65 -0.106134 1 Zn fxzz 155 0.039143 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772025D+00
MO Center= -7.3D-01, -5.2D-17, -1.2D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712207 1 Zn fxxy 81 -1.557818 1 Zn fxxy
72 1.176826 1 Zn fxxz 78 -0.694113 1 Zn fyzz
76 -0.688993 1 Zn fyyy 82 -0.675922 1 Zn fxxz
88 0.450884 1 Zn fyzz 86 0.448151 1 Zn fyyy
79 -0.303069 1 Zn fzzz 77 -0.288825 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.774940D+00
MO Center= -7.3D-01, 2.1D-16, -7.7D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.712854 1 Zn fxxz 82 -1.559886 1 Zn fxxz
71 -1.177104 1 Zn fxxy 79 -0.690917 1 Zn fzzz
77 -0.685997 1 Zn fyyz 81 0.676847 1 Zn fxxy
89 0.449382 1 Zn fzzz 87 0.446758 1 Zn fyyz
78 0.309674 1 Zn fyzz 76 0.295783 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.983140D+00
MO Center= -6.7D-01, 3.1D-16, -1.0D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.730866 1 Zn fxzz 73 1.719783 1 Zn fxyy
83 -1.609312 1 Zn fxyy 85 -1.615541 1 Zn fxzz
48 1.403821 1 Zn dxx 70 -1.400257 1 Zn fxxx
125 -1.278466 2 S s 139 0.919194 2 S px
15 0.786838 1 Zn px 80 0.753775 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.010584D+00
MO Center= -7.5D-01, -9.5D-17, 7.4D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.642143 1 Zn dyz 40 -2.668920 1 Zn dyz
109 -2.355527 1 Zn gxxyz 116 -2.355283 1 Zn gyyyz
118 -2.355466 1 Zn gyzzz 33 -1.882197 1 Zn dyy
35 1.882540 1 Zn dzz 39 1.379054 1 Zn dyy
41 -1.379702 1 Zn dzz 108 1.217088 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.010633D+00
MO Center= -7.5D-01, -3.5D-16, 6.4D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.764768 1 Zn dyz 40 -2.758796 1 Zn dyz
109 -2.434819 1 Zn gxxyz 116 -2.436495 1 Zn gyyyz
118 -2.432824 1 Zn gyzzz 33 1.827162 1 Zn dyy
35 -1.815005 1 Zn dzz 39 -1.351173 1 Zn dyy
41 1.317782 1 Zn dzz 108 -1.196196 1 Zn gxxyy
Vector 100 Occ=0.000000D+00 E= 6.035699D+00
MO Center= -7.6D-01, 3.9D-16, 1.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.917563 1 Zn dxy 37 -3.632728 1 Zn dxy
111 -3.162159 1 Zn gxyyy 113 -3.160959 1 Zn gxyzz
106 -3.127393 1 Zn gxxxy 32 2.133819 1 Zn dxz
38 -1.576306 1 Zn dxz 43 1.521200 1 Zn dxy
112 -1.374526 1 Zn gxyyz 114 -1.371142 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039278D+00
MO Center= -7.6D-01, -9.1D-16, 2.0D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.918939 1 Zn dxz 38 -3.634301 1 Zn dxz
112 -3.162206 1 Zn gxyyz 114 -3.161002 1 Zn gxzzz
107 -3.128800 1 Zn gxxxz 31 -2.134416 1 Zn dxy
37 1.576988 1 Zn dxy 44 1.521795 1 Zn dxz
111 1.372585 1 Zn gxyyy 113 1.369228 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.116145D+00
MO Center= -8.0D-01, -8.0D-16, 5.8D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.284837 1 Zn dxx 36 -2.520810 1 Zn dxx
105 -2.080952 1 Zn gxxxx 117 1.947740 1 Zn gyyzz
33 -1.658354 1 Zn dyy 35 -1.664401 1 Zn dzz
7 1.606607 1 Zn s 132 -1.559554 2 S s
108 -1.217358 1 Zn gxxyy 39 1.210942 1 Zn dyy
Vector 103 Occ=0.000000D+00 E= 7.114041D+00
MO Center= -7.5D-01, 5.6D-16, -1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.442628 1 Zn gxxyz 108 2.606058 1 Zn gxxyy
110 -2.370643 1 Zn gxxzz 116 -1.155389 1 Zn gyyyz
94 -0.859369 1 Zn gxxyz 118 -0.656370 1 Zn gyzzz
115 -0.430637 1 Zn gyyyy 93 -0.418793 1 Zn gxxyy
119 0.397696 1 Zn gzzzz 95 0.367007 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.114089D+00
MO Center= -7.5D-01, 6.1D-16, -1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.979703 1 Zn gxxyz 108 -2.732366 1 Zn gxxyy
110 2.714548 1 Zn gxxzz 118 -0.848624 1 Zn gyzzz
116 -0.809056 1 Zn gyyyz 94 -0.786274 1 Zn gxxyz
115 0.513299 1 Zn gyyyy 95 -0.433197 1 Zn gxxzz
93 0.426848 1 Zn gxxyy 119 -0.393313 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.115415D+00
MO Center= -7.5D-01, -6.0D-16, 1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.608008 1 Zn gxyyz 114 -1.953518 1 Zn gxzzz
113 -1.837422 1 Zn gxyzz 111 1.182561 1 Zn gxyyy
97 -1.044030 1 Zn gxyyz 106 -0.584858 1 Zn gxxxy
99 0.307951 1 Zn gxzzz 98 0.288928 1 Zn gxyzz
107 -0.255612 1 Zn gxxxz 96 -0.187968 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.115457D+00
MO Center= -7.5D-01, -3.8D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.370801 1 Zn gxyzz 112 2.553977 1 Zn gxyyz
111 -2.279031 1 Zn gxyyy 98 -1.005682 1 Zn gxyzz
114 -0.497542 1 Zn gxzzz 97 -0.404105 1 Zn gxyyz
107 -0.363497 1 Zn gxxxz 96 0.360239 1 Zn gxyyy
106 0.159691 1 Zn gxxxy 99 0.077769 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.118064D+00
MO Center= -7.5D-01, -4.9D-16, 8.0D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982869 1 Zn gyyzz 119 -0.794921 1 Zn gzzzz
102 -0.726233 1 Zn gyyzz 115 -0.728232 1 Zn gyyyy
4 -0.538517 1 Zn s 109 0.425591 1 Zn gxxyz
110 0.293973 1 Zn gxxzz 48 -0.206132 1 Zn dxx
51 -0.204951 1 Zn dyy 53 -0.205196 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.118101D+00
MO Center= -7.5D-01, -5.0D-16, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.319790 1 Zn gyzzz 116 3.187389 1 Zn gyyyz
103 0.523569 1 Zn gyzzz 101 -0.503089 1 Zn gyyyz
109 0.390080 1 Zn gxxyz 108 0.216451 1 Zn gxxyy
110 -0.193184 1 Zn gxxzz 94 -0.061817 1 Zn gxxyz
117 0.044814 1 Zn gyyzz 115 -0.044047 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.118755D+00
MO Center= -7.5D-01, -1.3D-16, 2.6D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.177879 1 Zn gxxxy 113 -2.752183 1 Zn gxyzz
111 -2.192048 1 Zn gxyyy 114 -1.404926 1 Zn gxzzz
107 1.378472 1 Zn gxxxz 91 -0.495190 1 Zn gxxxy
98 0.440135 1 Zn gxyzz 96 0.351702 1 Zn gxyyy
99 0.224247 1 Zn gxzzz 92 -0.214799 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.120786D+00
MO Center= -7.5D-01, -2.0D-16, 5.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.209643 1 Zn gxxxz 114 -2.444461 1 Zn gxzzz
112 -2.094781 1 Zn gxyyz 113 1.755647 1 Zn gxyzz
106 -1.392371 1 Zn gxxxy 111 0.778124 1 Zn gxyyy
92 -0.500263 1 Zn gxxxz 99 0.391285 1 Zn gxzzz
97 0.336086 1 Zn gxyyz 98 -0.279488 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.144763D+00
MO Center= -7.5D-01, -6.4D-17, 2.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.272330 1 Zn gxxzz 108 3.066537 1 Zn gxxyy
105 -1.227428 1 Zn gxxxx 117 -0.844621 1 Zn gyyzz
95 -0.555607 1 Zn gxxzz 93 -0.523129 1 Zn gxxyy
119 -0.444825 1 Zn gzzzz 115 -0.410205 1 Zn gyyyy
3 0.372110 1 Zn s 48 -0.347750 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.835318D+00
MO Center= -7.9D-01, 1.2D-13, 7.3D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.723166 1 Zn s 3 26.552313 1 Zn s
6 -24.010924 1 Zn s 48 19.571777 1 Zn dxx
51 19.418041 1 Zn dyy 53 19.416217 1 Zn dzz
108 -17.274492 1 Zn gxxyy 110 -17.274248 1 Zn gxxzz
117 -17.268966 1 Zn gyyzz 39 -11.716958 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.204174D+01
MO Center= 1.4D+00, 7.0D-18, 8.1D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.030586 2 S s 125 3.353332 2 S s
122 -3.195033 2 S s 145 -2.351284 2 S dxx
148 -2.342285 2 S dyy 150 -2.344411 2 S dzz
123 1.840654 2 S s 154 -1.668688 2 S dyy
156 -1.667890 2 S dzz 151 -1.632103 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553835D+01
MO Center= -7.8D-01, -4.8D-14, -2.5D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.259316 1 Zn py 22 11.272468 1 Zn py
71 -9.169906 1 Zn fxxy 76 -9.149488 1 Zn fyyy
78 -9.148944 1 Zn fyzz 16 6.841116 1 Zn py
81 -5.994219 1 Zn fxxy 86 -6.001693 1 Zn fyyy
88 -6.001886 1 Zn fyzz 14 5.755099 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.553997D+01
MO Center= -7.8D-01, 1.7D-14, -5.5D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.245262 1 Zn pz 23 11.260510 1 Zn pz
72 -9.159743 1 Zn fxxz 77 -9.140236 1 Zn fyyz
79 -9.139708 1 Zn fzzz 17 6.833941 1 Zn pz
82 -5.987821 1 Zn fxxz 87 -5.995233 1 Zn fyyz
89 -5.995424 1 Zn fzzz 13 -5.748996 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.558998D+01
MO Center= -7.5D-01, -6.9D-15, 2.0D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.165419 1 Zn gxxyz 116 2.164945 1 Zn gyyyz
118 2.164548 1 Zn gyzzz 40 2.006203 1 Zn dyz
94 -1.439213 1 Zn gxxyz 101 -1.437359 1 Zn gyyyz
103 -1.436253 1 Zn gyzzz 108 1.017058 1 Zn gxxyy
34 -1.011942 1 Zn dyz 115 0.995045 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.559000D+01
MO Center= -7.5D-01, 5.1D-15, 4.0D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.922191 1 Zn gxxyz 116 1.921573 1 Zn gyyyz
118 1.921610 1 Zn gyzzz 40 1.780847 1 Zn dyz
94 -1.277546 1 Zn gxxyz 101 -1.275357 1 Zn gyyyz
103 -1.275460 1 Zn gyzzz 108 -1.084954 1 Zn gxxyy
110 1.081980 1 Zn gxxzz 115 -1.084098 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560383D+01
MO Center= -7.1D-01, 1.1D-13, -2.5D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.327022 1 Zn px 21 12.230393 1 Zn px
73 -10.041251 1 Zn fxyy 75 -10.036752 1 Zn fxzz
70 -9.856316 1 Zn fxxx 15 7.365350 1 Zn px
80 -6.440237 1 Zn fxxx 83 -6.406642 1 Zn fxyy
85 -6.408376 1 Zn fxzz 18 5.040031 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560620D+01
MO Center= -7.1D-01, 3.7D-15, 1.8D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.667467 1 Zn gxxxy 111 2.666088 1 Zn gxyyy
113 2.665938 1 Zn gxyzz 37 2.508210 1 Zn dxy
91 -1.753998 1 Zn gxxxy 96 -1.758348 1 Zn gxyyy
98 -1.757931 1 Zn gxyzz 31 -1.292352 1 Zn dxy
107 1.157545 1 Zn gxxxz 112 1.157244 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560829D+01
MO Center= -7.1D-01, -1.1D-13, 2.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.665660 1 Zn gxxxz 112 2.664193 1 Zn gxyyz
114 2.664045 1 Zn gxzzz 38 2.506610 1 Zn dxz
92 -1.752486 1 Zn gxxxz 97 -1.756632 1 Zn gxyyz
99 -1.756213 1 Zn gxzzz 32 -1.292188 1 Zn dxz
14 -1.159905 1 Zn pz 106 -1.156760 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565681D+01
MO Center= -7.3D-01, 1.7D-15, 6.1D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.833421 1 Zn gxxxx 36 1.690613 1 Zn dxx
117 -1.418510 1 Zn gyyzz 102 1.139222 1 Zn gyyzz
108 1.130270 1 Zn gxxyy 110 1.117663 1 Zn gxxzz
90 -1.076925 1 Zn gxxxx 30 -1.029405 1 Zn dxx
41 -0.787189 1 Zn dzz 7 -0.774563 1 Zn s
Vector 122 Occ=0.000000D+00 E= 1.573631D+01
MO Center= -7.5D-01, 2.1D-16, 6.1D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.101320 1 Zn fyyz 68 -1.540295 1 Zn fyzz
77 -1.199320 1 Zn fyyz 78 0.888021 1 Zn fyzz
69 -0.699493 1 Zn fzzz 66 0.520860 1 Zn fyyy
87 0.487091 1 Zn fyyz 79 0.400323 1 Zn fzzz
88 -0.351345 1 Zn fyzz 76 -0.289177 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573631D+01
MO Center= -7.5D-01, 6.3D-17, 9.5D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.100020 1 Zn fyzz 67 1.551327 1 Zn fyyz
78 -1.200528 1 Zn fyzz 77 -0.877791 1 Zn fyyz
66 -0.700798 1 Zn fyyy 69 -0.509828 1 Zn fzzz
88 0.485543 1 Zn fyzz 76 0.399119 1 Zn fyyy
87 0.364466 1 Zn fyyz 79 0.299408 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.573992D+01
MO Center= -7.5D-01, -4.4D-16, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.488583 1 Zn fxyz 74 -1.994540 1 Zn fxyz
63 1.229557 1 Zn fxyy 65 -1.213643 1 Zn fxzz
84 0.813479 1 Zn fxyz 75 0.725695 1 Zn fxzz
73 -0.671164 1 Zn fxyy 83 0.307772 1 Zn fxyy
85 -0.261942 1 Zn fxzz 108 -0.048649 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, -7.3D-16, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.443293 1 Zn fxyz 63 -1.745459 1 Zn fxyy
65 1.743199 1 Zn fxzz 74 -1.396913 1 Zn fxyz
75 -1.001156 1 Zn fxzz 73 0.993427 1 Zn fxyy
84 0.569735 1 Zn fxyz 83 -0.409998 1 Zn fxyy
85 0.403499 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576136D+01
MO Center= -7.7D-01, 2.9D-14, 4.6D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.635945 1 Zn gyyzz 108 7.497688 1 Zn gxxyy
110 7.511718 1 Zn gxxzz 6 7.043076 1 Zn s
4 -4.397912 1 Zn s 33 -4.015453 1 Zn dyy
35 -4.022475 1 Zn dzz 30 -3.947949 1 Zn dxx
115 3.811246 1 Zn gyyyy 119 3.825341 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577508D+01
MO Center= -7.6D-01, 3.4D-16, 8.7D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473551 1 Zn fxxy 71 -1.268932 1 Zn fxxy
62 1.073245 1 Zn fxxz 81 0.721220 1 Zn fxxy
68 -0.614251 1 Zn fyzz 66 -0.605360 1 Zn fyyy
72 -0.550577 1 Zn fxxz 78 0.529588 1 Zn fyzz
76 0.524505 1 Zn fyyy 82 0.312919 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577656D+01
MO Center= -7.6D-01, -8.1D-16, 2.2D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474090 1 Zn fxxz 72 -1.265324 1 Zn fxxz
61 -1.073478 1 Zn fxxy 82 0.724068 1 Zn fxxz
69 -0.609555 1 Zn fzzz 67 -0.601015 1 Zn fyyz
71 0.549007 1 Zn fxxy 79 0.531031 1 Zn fzzz
77 0.526149 1 Zn fyyz 81 -0.314174 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590177D+01
MO Center= -8.0D-01, 2.2D-17, -7.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.114678 1 Zn px 70 -2.069727 1 Zn fxxx
65 -1.690410 1 Zn fxzz 63 -1.676714 1 Zn fxyy
21 1.654252 1 Zn px 83 -1.542194 1 Zn fxyy
85 -1.545430 1 Zn fxzz 15 1.329733 1 Zn px
60 1.005147 1 Zn fxxx 18 0.899069 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723310D+01
MO Center= 1.4D+00, -2.5D-17, -4.7D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261491 2 S py 127 -1.111985 2 S py
137 -0.865996 2 S py 131 0.547341 2 S pz
140 0.538257 2 S py 128 -0.482472 2 S pz
138 -0.375742 2 S pz 143 -0.366867 2 S py
141 0.233541 2 S pz 134 0.215535 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725582D+01
MO Center= 1.4D+00, 4.5D-17, -5.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261865 2 S pz 128 -1.111825 2 S pz
138 -0.867070 2 S pz 130 -0.547503 2 S py
141 0.538581 2 S pz 127 0.482403 2 S py
137 0.376208 2 S py 144 -0.366619 2 S pz
140 -0.233682 2 S py 135 0.215390 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.745558D+01
MO Center= 1.4D+00, 6.3D-19, 3.4D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398327 2 S px 126 -1.213631 2 S px
136 -1.070661 2 S px 139 0.923008 2 S px
12 0.815585 1 Zn px 15 0.611435 1 Zn px
21 0.564171 1 Zn px 70 -0.550773 1 Zn fxxx
83 -0.488719 1 Zn fxyy 85 -0.488701 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943887D+01
MO Center= -7.5D-01, 1.7D-15, -3.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.105719 1 Zn gxxyz 109 -3.304427 1 Zn gxxyz
93 3.019347 1 Zn gxxyy 95 -2.676018 1 Zn gxxzz
101 -2.066217 1 Zn gyyyz 108 -1.635316 1 Zn gxxyy
110 1.447028 1 Zn gxxzz 116 1.118985 1 Zn gyyyz
100 -0.478466 1 Zn gyyyy 104 0.470852 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943891D+01
MO Center= -7.5D-01, 1.8D-15, -3.7D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.680707 1 Zn gxxyz 109 -3.074413 1 Zn gxxyz
93 -3.045711 1 Zn gxxyy 95 3.044261 1 Zn gxxzz
110 -1.651785 1 Zn gxxzz 102 -1.642117 1 Zn gyyzz
108 1.644124 1 Zn gxxyy 103 -1.021550 1 Zn gyzzz
117 0.884803 1 Zn gyyzz 101 -0.872191 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.943904D+01
MO Center= -7.5D-01, -1.7D-15, 3.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.758992 1 Zn gxyyz 112 -4.199625 1 Zn gxyyz
99 -2.342808 1 Zn gxzzz 98 -2.269520 1 Zn gxyzz
96 1.315985 1 Zn gxyyy 114 1.268448 1 Zn gxzzz
113 1.229157 1 Zn gxyzz 111 -0.711666 1 Zn gxyyy
91 -0.561353 1 Zn gxxxy 106 0.304952 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943906D+01
MO Center= -7.5D-01, -1.4D-15, 3.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.497366 1 Zn gxyzz 113 -4.058508 1 Zn gxyzz
97 2.991714 1 Zn gxyyz 96 -2.665626 1 Zn gxyyy
112 -1.618935 1 Zn gxyyz 111 1.442691 1 Zn gxyyy
99 -0.615675 1 Zn gxzzz 92 -0.383011 1 Zn gxxxz
114 0.333734 1 Zn gxzzz 107 0.208088 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943976D+01
MO Center= -7.5D-01, -2.5D-16, 3.8D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.967404 1 Zn gyzzz 101 -3.390531 1 Zn gyyyz
118 -2.148222 1 Zn gyzzz 116 1.835349 1 Zn gyyyz
94 -1.728850 1 Zn gxxyz 109 0.935493 1 Zn gxxyz
93 -0.869402 1 Zn gxxyy 95 0.766496 1 Zn gxxzz
108 0.469847 1 Zn gxxyy 110 -0.415349 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.943977D+01
MO Center= -7.5D-01, -4.4D-16, 1.3D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.500617 1 Zn gyyzz 117 -2.963870 1 Zn gyyzz
94 1.708331 1 Zn gxxyz 104 -1.066066 1 Zn gzzzz
109 -0.924398 1 Zn gxxyz 93 -0.901932 1 Zn gxxyy
95 0.905612 1 Zn gxxzz 100 -0.764512 1 Zn gyyyy
119 0.584383 1 Zn gzzzz 101 -0.509905 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944203D+01
MO Center= -7.5D-01, -7.6D-17, 1.9D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.720798 1 Zn gxxxy 98 -3.191535 1 Zn gxyzz
96 -2.648393 1 Zn gxyyy 106 -2.020660 1 Zn gxxxy
113 1.723962 1 Zn gxyzz 92 1.614474 1 Zn gxxxz
99 -1.588913 1 Zn gxzzz 111 1.429944 1 Zn gxyyy
107 -0.876775 1 Zn gxxxz 114 0.858516 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944342D+01
MO Center= -7.5D-01, -5.8D-17, 7.2D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.743305 1 Zn gxxxz 99 -2.893853 1 Zn gxzzz
97 -2.522915 1 Zn gxyyz 107 -2.032801 1 Zn gxxxz
98 1.995078 1 Zn gxyzz 91 -1.624258 1 Zn gxxxy
114 1.563051 1 Zn gxzzz 112 1.362246 1 Zn gxyyz
113 -1.078496 1 Zn gxyzz 96 0.955552 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945799D+01
MO Center= -7.5D-01, -3.3D-17, 3.5D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.012328 1 Zn gxxzz 93 3.737540 1 Zn gxxyy
110 -2.180986 1 Zn gxxzz 108 -2.032244 1 Zn gxxyy
90 -1.303639 1 Zn gxxxx 102 -0.974487 1 Zn gyyzz
105 0.721247 1 Zn gxxxx 104 -0.510589 1 Zn gzzzz
117 0.507929 1 Zn gyyzz 100 -0.464780 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491699D+01
MO Center= -7.5D-01, -5.5D-16, -1.5D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169686 1 Zn py 14 3.979262 1 Zn pz
71 -3.692268 1 Zn fxxy 76 -3.694827 1 Zn fyyy
78 -3.694846 1 Zn fyzz 61 -3.431985 1 Zn fxxy
66 -3.430877 1 Zn fyyy 68 -3.430883 1 Zn fyzz
22 2.641556 1 Zn py 10 1.611361 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491839D+01
MO Center= -7.5D-01, 2.7D-16, -2.6D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169882 1 Zn pz 13 -3.979347 1 Zn py
72 -3.692435 1 Zn fxxz 77 -3.694975 1 Zn fyyz
79 -3.694956 1 Zn fzzz 62 -3.431974 1 Zn fxxz
67 -3.430877 1 Zn fyyz 69 -3.430895 1 Zn fzzz
23 2.641717 1 Zn pz 11 1.611374 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500988D+01
MO Center= -7.5D-01, -8.3D-17, -4.3D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124563 1 Zn px 70 -4.133280 1 Zn fxxx
73 -4.096814 1 Zn fxyy 75 -4.096836 1 Zn fxzz
60 -3.746255 1 Zn fxxx 63 -3.758027 1 Zn fxyy
65 -3.758048 1 Zn fxzz 21 2.974291 1 Zn px
15 1.795035 1 Zn px 9 1.766630 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150601D+01
MO Center= -7.5D-01, -5.4D-16, -2.5D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.060382 1 Zn dyz 34 -16.785339 1 Zn dyz
94 14.240762 1 Zn gxxyz 101 14.241014 1 Zn gyyyz
103 14.241011 1 Zn gyzzz 109 10.557600 1 Zn gxxyz
116 10.557631 1 Zn gyyyz 118 10.557623 1 Zn gyzzz
40 -9.320638 1 Zn dyz 45 2.525587 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150602D+01
MO Center= -7.5D-01, 4.4D-16, -3.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.085484 1 Zn dyy 47 -10.975734 1 Zn dzz
33 -8.436206 1 Zn dyy 35 8.349769 1 Zn dzz
95 -7.153900 1 Zn gxxzz 100 7.156558 1 Zn gyyyy
93 7.087402 1 Zn gxxyy 104 -7.084994 1 Zn gzzzz
110 -5.302639 1 Zn gxxzz 115 5.306218 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151387D+01
MO Center= -7.5D-01, 4.5D-17, 7.0D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.720479 1 Zn dxy 31 -15.795916 1 Zn dxy
91 13.378396 1 Zn gxxxy 96 13.380549 1 Zn gxyyy
98 13.380540 1 Zn gxyzz 106 9.933613 1 Zn gxxxy
111 9.931085 1 Zn gxyyy 113 9.931090 1 Zn gxyzz
44 8.993375 1 Zn dxz 37 -8.733410 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151534D+01
MO Center= -7.5D-01, -3.5D-16, 3.3D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.720497 1 Zn dxz 32 -15.795859 1 Zn dxz
92 13.378384 1 Zn gxxxz 97 13.380569 1 Zn gxyyz
99 13.380560 1 Zn gxzzz 107 9.933602 1 Zn gxxxz
112 9.931036 1 Zn gxyyz 114 9.931040 1 Zn gxzzz
43 -8.993383 1 Zn dxy 38 -8.733480 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153662D+01
MO Center= -7.5D-01, 7.0D-18, -3.4D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.042301 1 Zn dxx 30 -9.980160 1 Zn dxx
90 8.420287 1 Zn gxxxx 102 -8.420680 1 Zn gyyzz
47 -6.631244 1 Zn dzz 45 -6.380104 1 Zn dyy
105 6.273712 1 Zn gxxxx 117 -6.269391 1 Zn gyyzz
36 -5.473436 1 Zn dxx 35 5.089446 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651029D+01
MO Center= -7.6D-01, -9.5D-15, -5.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.109287 1 Zn gxxyy 110 28.110528 1 Zn gxxzz
117 28.116813 1 Zn gyyzz 30 -21.375990 1 Zn dxx
33 -21.388813 1 Zn dyy 35 -21.390762 1 Zn dzz
93 20.713466 1 Zn gxxyy 95 20.715050 1 Zn gxxzz
102 20.720166 1 Zn gyyzz 6 17.286183 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457254D+01
MO Center= -7.5D-01, -1.7D-14, -8.3D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877739 1 Zn s 30 -26.250139 1 Zn dxx
33 -26.230978 1 Zn dyy 35 -26.230970 1 Zn dzz
108 25.424250 1 Zn gxxyy 110 25.424250 1 Zn gxxzz
117 25.416672 1 Zn gyyzz 3 20.814338 1 Zn s
6 20.064605 1 Zn s 5 -15.675158 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945497D+02
MO Center= 1.4D+00, 4.0D-19, 4.3D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948908 2 S s 122 -1.733900 2 S s
120 -1.553666 2 S s 124 1.171044 2 S s
123 0.862879 2 S s 125 0.799642 2 S s
145 -0.577860 2 S dxx 148 -0.576493 2 S dyy
150 -0.576509 2 S dzz 154 -0.391231 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496840D+02
MO Center= -7.5D-01, 4.2D-20, 8.7D-20, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028597 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014398D+01
MO Center= 1.4D+00, 1.6D-18, -2.5D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410869 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318014D+01
MO Center= -7.5D-01, 1.4D-16, 1.1D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980284 1 Zn s 3 -0.049756 1 Zn s
108 0.029558 1 Zn gxxyy 110 0.029543 1 Zn gxxzz
117 0.029551 1 Zn gyyzz 4 0.025794 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816240D+01
MO Center= -7.5D-01, -1.2D-16, -3.1D-17, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915930 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816214D+01
MO Center= -7.5D-01, 2.6D-16, -5.3D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915931 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816128D+01
MO Center= -7.5D-01, -3.3D-16, 4.6D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509199D+00
MO Center= 1.4D+00, 8.8D-17, -1.8D-17, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595030 2 S s 122 0.518043 2 S s
121 -0.320582 2 S s 120 -0.119684 2 S s
124 0.030785 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427243D+00
MO Center= 1.4D+00, -4.9D-17, 8.9D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708858 2 S px 126 0.379033 2 S px
136 0.055506 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421574D+00
MO Center= 1.4D+00, -2.2D-17, 1.4D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650626 2 S pz 128 0.348609 2 S pz
130 -0.282286 2 S py 127 -0.151250 2 S py
138 0.048073 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418407D+00
MO Center= 1.4D+00, -5.2D-17, -4.3D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650495 2 S py 127 0.346834 2 S py
131 0.282229 2 S pz 128 0.150480 2 S pz
137 0.051504 2 S py
Vector 11 Occ=1.000000D+00 E=-5.382622D+00
MO Center= -7.6D-01, 4.5D-16, -4.8D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639298 1 Zn s 4 0.364609 1 Zn s
30 0.168662 1 Zn dxx 33 0.168936 1 Zn dyy
35 0.168652 1 Zn dzz 5 -0.116069 1 Zn s
48 0.097192 1 Zn dxx 51 0.096775 1 Zn dyy
53 0.096733 1 Zn dzz 2 -0.075998 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761574D+00
MO Center= -7.5D-01, 9.7D-16, 2.5D-17, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891427 1 Zn py 14 0.386775 1 Zn pz
22 -0.035959 1 Zn py 19 -0.029133 1 Zn py
71 0.025220 1 Zn fxxy 76 0.025177 1 Zn fyyy
78 0.025120 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.761038D+00
MO Center= -7.5D-01, 2.7D-15, -7.9D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974040 1 Zn px 21 -0.037130 1 Zn px
18 -0.032430 1 Zn px 73 0.025816 1 Zn fxyy
75 0.025675 1 Zn fxzz 70 0.025366 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760756D+00
MO Center= -7.5D-01, -3.6D-15, 8.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891476 1 Zn pz 13 -0.386796 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025275 1 Zn fxxz 77 0.025208 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832122D-01
MO Center= 1.7D-01, -8.3D-16, -2.4D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.691006 1 Zn dxx 124 0.444051 2 S s
33 -0.356531 1 Zn dyy 35 -0.337676 1 Zn dzz
123 -0.239932 2 S s 125 0.205668 2 S s
122 -0.140080 2 S s 48 0.088216 1 Zn dxx
121 0.066378 2 S s 7 -0.059919 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522780D-01
MO Center= -7.5D-01, -5.2D-15, 1.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531521 1 Zn dxz 31 -0.664498 1 Zn dxy
50 0.182715 1 Zn dxz 49 -0.079276 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517300D-01
MO Center= -7.5D-01, 1.9D-16, 1.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157695 1 Zn dyz 33 -0.605692 1 Zn dyy
35 0.605595 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069939 1 Zn dyy 53 0.069941 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, 1.1D-15, -3.0D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211143 1 Zn dyz 35 -0.582413 1 Zn dzz
33 0.575150 1 Zn dyy 52 0.139783 1 Zn dyz
51 0.067636 1 Zn dyy 53 -0.065964 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515961D-01
MO Center= -7.5D-01, -5.8D-16, 1.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532792 1 Zn dxy 32 0.665049 1 Zn dxz
49 0.183958 1 Zn dxy 50 0.079816 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180761D-01
MO Center= 3.6D-01, 5.0D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660558 1 Zn dxx 124 -0.498160 2 S s
35 -0.342605 1 Zn dzz 33 -0.334495 1 Zn dyy
123 0.265691 2 S s 125 -0.237273 2 S s
122 0.156213 2 S s 121 -0.073864 2 S s
48 0.070918 1 Zn dxx 151 -0.054053 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955981D-01
MO Center= 6.5D-01, -4.2D-15, 8.7D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405544 2 S px 4 0.355559 1 Zn s
125 0.203009 2 S s 136 0.197317 2 S px
124 0.182841 2 S s 3 0.178573 1 Zn s
129 -0.140766 2 S px 142 0.124453 2 S px
123 -0.097348 2 S s 6 -0.081502 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231340D-01
MO Center= 1.3D+00, 3.7D-15, -7.9D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533782 2 S pz 144 0.279205 2 S pz
138 0.254088 2 S pz 140 -0.231601 2 S py
131 -0.174743 2 S pz 32 -0.133198 1 Zn dxz
143 -0.121139 2 S py 137 -0.110241 2 S py
128 -0.091124 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552832D-01
MO Center= -6.6D-01, -8.2D-15, -3.3D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351101 2 S px 4 0.331681 1 Zn s
15 0.204333 1 Zn px 142 -0.187556 2 S px
18 0.177853 1 Zn px 136 -0.164892 2 S px
30 -0.139896 1 Zn dxx 3 0.133272 1 Zn s
129 0.114345 2 S px 24 0.106452 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449176D-01
MO Center= 1.1D+00, 1.2D-14, 1.4D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441060 2 S py 143 0.361410 2 S py
137 0.208012 2 S py 141 0.191364 2 S pz
144 0.156812 2 S pz 130 -0.150748 2 S py
16 0.113887 1 Zn py 31 -0.105208 1 Zn dxy
19 0.098320 1 Zn py 138 0.090254 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117921D-01
MO Center= -7.8D-01, -8.9D-14, 2.0D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489747 1 Zn pz 17 0.351061 1 Zn pz
20 0.294372 1 Zn pz 25 -0.212509 1 Zn py
141 -0.182920 2 S pz 144 -0.181509 2 S pz
16 -0.152415 1 Zn py 19 -0.127635 1 Zn py
138 -0.083881 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079458D-01
MO Center= -6.0D-01, 2.6D-15, 2.9D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522460 1 Zn py 16 0.331282 1 Zn py
19 0.277246 1 Zn py 143 -0.266568 2 S py
140 -0.238050 2 S py 26 0.226704 1 Zn pz
17 0.143671 1 Zn pz 20 0.120389 1 Zn pz
144 -0.115662 2 S pz 141 -0.103291 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362812D-01
MO Center= 1.2D-01, 4.6D-13, -4.1D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130792 1 Zn s 24 1.075221 1 Zn px
132 -0.843818 2 S s 8 0.408679 1 Zn s
125 -0.393484 2 S s 27 0.377496 1 Zn px
133 0.258156 2 S px 124 -0.239451 2 S s
142 0.149035 2 S px 139 0.120726 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232753D-01
MO Center= -2.2D+00, -1.7D-12, 3.9D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859454 1 Zn s 132 0.690456 2 S s
4 0.602902 1 Zn s 24 -0.584935 1 Zn px
142 -0.285800 2 S px 5 0.260090 1 Zn s
27 -0.242462 1 Zn px 133 -0.214623 2 S px
30 -0.171920 1 Zn dxx 125 0.152496 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592248D-02
MO Center= -4.0D-01, 7.4D-13, -1.7D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.936951 1 Zn pz 28 -0.404048 1 Zn py
17 -0.240556 1 Zn pz 26 -0.207105 1 Zn pz
135 0.198609 2 S pz 20 -0.195902 1 Zn pz
56 -0.138759 1 Zn dxz 16 0.103584 1 Zn py
25 0.089352 1 Zn py 134 -0.084905 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560869D-02
MO Center= -1.7D-01, -1.4D-13, -4.7D-15, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.837932 1 Zn py 29 0.360518 1 Zn pz
16 -0.279871 1 Zn py 134 0.280306 2 S py
19 -0.226785 1 Zn py 25 -0.135686 1 Zn py
55 -0.123476 1 Zn dxy 135 0.121415 2 S pz
17 -0.120590 1 Zn pz 20 -0.097804 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456425D-02
MO Center= 2.1D+00, 2.0D-12, -1.3D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029457 1 Zn s 132 -2.667390 2 S s
24 1.794560 1 Zn px 142 0.957212 2 S px
133 -0.513404 2 S px 27 -0.327120 1 Zn px
8 -0.321440 1 Zn s 59 -0.291844 1 Zn dzz
54 -0.227399 1 Zn dxx 57 -0.223163 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880734D-02
MO Center= -7.0D-01, -5.9D-12, 1.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749362 2 S s 133 -2.304567 2 S px
24 -1.827673 1 Zn px 7 -1.640045 1 Zn s
27 1.121025 1 Zn px 59 -0.493527 1 Zn dzz
57 -0.401391 1 Zn dyy 8 -0.320936 1 Zn s
54 -0.276606 1 Zn dxx 51 -0.236479 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, -5.0D-13, -2.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862445 2 S py 143 -0.847432 2 S py
135 0.813190 2 S pz 28 -0.755926 1 Zn py
55 0.406566 1 Zn dxy 144 -0.370231 2 S pz
29 -0.329718 1 Zn pz 25 -0.321694 1 Zn py
140 -0.229450 2 S py 56 0.177314 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424882D-02
MO Center= 6.7D-01, 3.5D-12, -8.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030765 2 S pz 144 -0.993324 2 S pz
134 -0.885692 2 S py 29 -0.651502 1 Zn pz
26 -0.469259 1 Zn pz 143 0.432995 2 S py
56 0.365700 1 Zn dxz 28 0.284485 1 Zn py
25 0.204240 1 Zn py 17 0.187216 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179147D-02
MO Center= 3.9D-01, 4.7D-13, -1.5D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.041369 2 S s 8 -2.158849 1 Zn s
24 -1.443084 1 Zn px 27 -1.006248 1 Zn px
142 -0.802698 2 S px 133 -0.734795 2 S px
59 -0.694932 1 Zn dzz 125 -0.677701 2 S s
58 0.653063 1 Zn dyz 54 -0.608831 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892801D-02
MO Center= -6.7D-01, -3.3D-14, 6.7D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210027 1 Zn dyz 57 -0.647316 1 Zn dyy
59 0.647053 1 Zn dzz 155 0.120971 2 S dyz
52 -0.108618 1 Zn dyz 40 -0.105128 1 Zn dyz
34 -0.072781 1 Zn dyz 154 -0.064671 2 S dyy
156 0.064727 2 S dzz 51 0.058046 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834793D-02
MO Center= -2.7D-01, -1.0D-13, 3.6D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.867970 2 S s 8 -1.451535 1 Zn s
58 -1.112104 1 Zn dyz 57 -1.050189 1 Zn dyy
24 -0.905855 1 Zn px 7 0.731429 1 Zn s
54 -0.693147 1 Zn dxx 133 -0.631461 2 S px
125 -0.444784 2 S s 27 -0.425900 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439455D-02
MO Center= -1.2D+00, -1.3D-12, 2.4D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073126 1 Zn s 132 -6.892267 2 S s
133 3.367361 2 S px 8 -2.654189 1 Zn s
24 2.170918 1 Zn px 59 -1.300995 1 Zn dzz
57 -1.239252 1 Zn dyy 54 -1.189866 1 Zn dxx
125 0.984900 2 S s 27 0.588568 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546245D-02
MO Center= -6.0D-01, 2.4D-13, 9.1D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892745 1 Zn dxy 56 0.820854 1 Zn dxz
28 0.584255 1 Zn py 143 -0.564653 2 S py
134 -0.318796 2 S py 16 0.258685 1 Zn py
29 0.253313 1 Zn pz 144 -0.244891 2 S pz
152 -0.245115 2 S dxy 25 -0.237384 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024460D-02
MO Center= -7.0D-01, 1.3D-12, -3.1D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708730 1 Zn dxz 55 -0.740848 1 Zn dxy
29 0.706501 1 Zn pz 26 -0.541878 1 Zn pz
144 -0.404257 2 S pz 17 0.375971 1 Zn pz
135 -0.374580 2 S pz 28 -0.306463 1 Zn py
20 0.296558 1 Zn pz 153 -0.263303 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.981848D-02
MO Center= -3.2D-01, 6.2D-14, -1.2D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127737 1 Zn py 26 0.923271 1 Zn pz
28 -0.895438 1 Zn py 55 0.853974 1 Zn dxy
16 -0.835085 1 Zn py 19 -0.672680 1 Zn py
29 -0.388644 1 Zn pz 56 0.370411 1 Zn dxz
17 -0.362316 1 Zn pz 134 -0.317651 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173747D-02
MO Center= -3.4D-01, 1.0D-12, -2.3D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040963 1 Zn pz 56 1.089298 1 Zn dxz
25 -0.885626 1 Zn py 29 -0.820187 1 Zn pz
17 -0.781184 1 Zn pz 20 -0.630415 1 Zn pz
144 -0.495951 2 S pz 55 -0.472723 1 Zn dxy
28 0.355860 1 Zn py 16 0.339016 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.812071D-02
MO Center= 4.0D-02, -2.2D-13, 4.0D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798839 2 S s 7 8.688003 1 Zn s
24 6.065621 1 Zn px 133 4.594462 2 S px
54 1.350424 1 Zn dxx 4 1.048110 1 Zn s
15 -1.023376 1 Zn px 18 -0.921644 1 Zn px
27 -0.840238 1 Zn px 5 0.716718 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212136D-01
MO Center= 1.1D+00, 4.1D-14, -7.0D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.917552 1 Zn s 132 -5.259738 2 S s
24 4.205483 1 Zn px 125 -3.738808 2 S s
142 3.193449 2 S px 57 -2.584783 1 Zn dyy
59 -2.592209 1 Zn dzz 4 -1.559666 1 Zn s
5 -1.546033 1 Zn s 8 -1.160554 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756100D-01
MO Center= -1.1D+00, 8.8D-13, -2.7D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109139 1 Zn s 54 -6.368867 1 Zn dxx
132 4.715363 2 S s 57 -3.893928 1 Zn dyy
59 -3.909687 1 Zn dzz 24 -2.937927 1 Zn px
8 -2.567690 1 Zn s 142 -2.492001 2 S px
5 -2.075105 1 Zn s 125 2.041109 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862475D-01
MO Center= 1.4D+00, -6.5D-13, -2.8D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834705 2 S py 134 -2.269842 2 S py
144 1.230918 2 S pz 135 -0.985527 2 S pz
140 -0.983728 2 S py 28 0.509132 1 Zn py
141 -0.427164 2 S pz 29 0.221101 1 Zn pz
152 0.208368 2 S dxy 49 -0.184442 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110504D-01
MO Center= 1.5D+00, -6.9D-14, 1.6D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695455 2 S pz 135 -2.107901 2 S pz
143 -1.170547 2 S py 134 0.915486 2 S py
141 -0.909367 2 S pz 29 0.446609 1 Zn pz
140 0.394909 2 S py 153 0.327467 2 S dxz
28 -0.193934 1 Zn py 50 -0.154967 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220230D-01
MO Center= 4.5D-01, -4.7D-15, -6.6D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152774 1 Zn s 132 -8.167938 2 S s
133 4.232198 2 S px 24 3.925964 1 Zn px
57 -2.611803 1 Zn dyy 59 -2.593033 1 Zn dzz
142 -1.820634 2 S px 125 1.408514 2 S s
8 -1.193360 1 Zn s 139 0.914595 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766968D-01
MO Center= 1.3D+00, 2.5D-15, -3.8D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075474 2 S dyz 154 -0.574818 2 S dyy
156 0.574815 2 S dzz 58 -0.321498 1 Zn dyz
149 0.206311 2 S dyz 57 0.171895 1 Zn dyy
59 -0.171771 1 Zn dzz 148 -0.110273 2 S dyy
150 0.110267 2 S dzz 84 0.101061 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892495D-01
MO Center= 1.3D+00, -4.0D-15, -3.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156243 2 S s 155 1.124722 2 S dyz
156 -0.871298 2 S dzz 124 -0.540676 2 S s
132 -0.456354 2 S s 151 -0.412848 2 S dxx
54 -0.380745 1 Zn dxx 58 -0.323575 1 Zn dyz
24 -0.304984 1 Zn px 149 0.211249 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999367D-01
MO Center= 1.2D+00, -9.6D-14, 3.9D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417507 2 S s 132 -2.699621 2 S s
124 -2.189401 2 S s 7 2.149309 1 Zn s
151 -1.874833 2 S dxx 54 -1.842621 1 Zn dxx
154 -1.449207 2 S dyy 156 -1.221656 2 S dzz
24 -0.979969 1 Zn px 59 -0.808011 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203332D-01
MO Center= 7.9D-01, -9.1D-15, -6.4D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611272 1 Zn dxy 152 1.316114 2 S dxy
143 -1.086966 2 S py 49 -0.846292 1 Zn dxy
56 0.698989 1 Zn dxz 153 0.570949 2 S dxz
144 -0.471483 2 S pz 31 0.443553 1 Zn dxy
50 -0.367137 1 Zn dxz 146 0.266968 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314892D-01
MO Center= 7.7D-01, 4.4D-16, 4.0D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677722 1 Zn dxz 144 -1.267467 2 S pz
153 1.273249 2 S dxz 50 -0.877297 1 Zn dxz
55 -0.727810 1 Zn dxy 143 0.549890 2 S py
152 -0.552345 2 S dxy 32 0.454918 1 Zn dxz
49 0.380573 1 Zn dxy 135 0.335971 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827330D-01
MO Center= -1.4D-01, 5.9D-16, -6.4D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.913393 2 S s 7 -2.867798 1 Zn s
4 2.601517 1 Zn s 5 2.456784 1 Zn s
57 2.188015 1 Zn dyy 142 -2.081669 2 S px
52 -1.564095 1 Zn dyz 59 1.360428 1 Zn dzz
24 -1.330990 1 Zn px 124 -1.195212 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899084D-01
MO Center= -7.6D-01, 5.4D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876204 1 Zn dyz 58 -1.070713 1 Zn dyz
51 -1.002929 1 Zn dyy 53 1.002858 1 Zn dzz
34 -0.960289 1 Zn dyz 57 0.572471 1 Zn dyy
59 -0.572191 1 Zn dzz 33 0.513258 1 Zn dyy
35 -0.513355 1 Zn dzz 40 0.489122 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, 1.8D-15, -2.6D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938826 2 S s 7 -3.535362 1 Zn s
4 3.212351 1 Zn s 5 2.905856 1 Zn s
142 -2.592833 2 S px 59 2.480609 1 Zn dzz
57 1.808828 1 Zn dyy 24 -1.616900 1 Zn px
124 -1.467530 2 S s 132 1.470586 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623629D-01
MO Center= -4.3D-01, -1.6D-15, -1.7D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551976 1 Zn dxy 55 -1.355365 1 Zn dxy
31 -1.234722 1 Zn dxy 50 1.107087 1 Zn dxz
152 0.779082 2 S dxy 37 0.631612 1 Zn dxy
56 -0.587975 1 Zn dxz 32 -0.535640 1 Zn dxz
153 0.337981 2 S dxz 134 0.315266 2 S py
Vector 58 Occ=0.000000D+00 E= 5.728370D-01
MO Center= -4.0D-01, 4.7D-15, -6.7D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.534636 1 Zn dxz 56 -1.351167 1 Zn dxz
32 -1.211360 1 Zn dxz 49 -1.099574 1 Zn dxy
153 0.780273 2 S dxz 38 0.615059 1 Zn dxz
55 0.586166 1 Zn dxy 31 0.525513 1 Zn dxy
135 0.367469 2 S pz 152 -0.338494 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.223203D-01
MO Center= -7.2D-01, 5.8D-14, -4.4D-14, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.647221 1 Zn s 7 -9.615835 1 Zn s
4 9.024512 1 Zn s 54 7.839647 1 Zn dxx
57 7.223510 1 Zn dyy 59 7.249910 1 Zn dzz
125 -3.235956 2 S s 3 3.092458 1 Zn s
6 1.902300 1 Zn s 33 -1.892935 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.482556D-01
MO Center= -5.3D-01, 2.9D-15, -3.3D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.248463 1 Zn s 132 -5.377287 2 S s
24 3.577653 1 Zn px 133 2.835508 2 S px
125 2.778593 2 S s 48 -2.761328 1 Zn dxx
15 -2.393399 1 Zn px 18 -1.855819 1 Zn px
142 -1.600311 2 S px 80 1.460158 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.698454D-01
MO Center= -7.7D-01, -2.1D-14, -1.2D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.365401 1 Zn fxxy 16 1.318975 1 Zn py
86 -1.243222 1 Zn fyyy 88 -1.242675 1 Zn fyzz
25 -1.067965 1 Zn py 19 0.808610 1 Zn py
13 0.713445 1 Zn py 82 -0.592544 1 Zn fxxz
17 0.572457 1 Zn pz 87 -0.541306 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.734806D-01
MO Center= -7.7D-01, -1.6D-14, 3.7D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.369842 1 Zn fxxz 17 1.323342 1 Zn pz
87 -1.243096 1 Zn fyyz 89 -1.242353 1 Zn fzzz
26 -1.071689 1 Zn pz 20 0.812111 1 Zn pz
14 0.713980 1 Zn pz 81 0.594473 1 Zn fxxy
16 -0.574261 1 Zn py 86 0.539519 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.319391D-01
MO Center= -4.8D-01, -7.3D-15, 7.1D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.015575 1 Zn dxx 4 2.627710 1 Zn s
5 2.361706 1 Zn s 132 -1.951876 2 S s
57 1.530367 1 Zn dyy 59 1.531238 1 Zn dzz
83 -1.165959 1 Zn fxyy 85 -1.164900 1 Zn fxzz
7 -1.039753 1 Zn s 3 0.980284 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.290079D+00
MO Center= 1.3D+00, 1.4D-14, -2.2D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.086108 2 S s 151 -3.827414 2 S dxx
154 -3.654469 2 S dyy 156 -3.661863 2 S dzz
132 -1.830757 2 S s 123 -1.591955 2 S s
142 -1.060067 2 S px 124 1.047897 2 S s
4 1.028102 1 Zn s 54 -1.007595 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369042D+00
MO Center= -7.5D-01, 8.7D-15, -2.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.950625 1 Zn fyyz 88 1.550480 1 Zn fyzz
89 -0.626326 1 Zn fzzz 86 -0.520049 1 Zn fyyy
77 -0.160578 1 Zn fyyz 78 -0.128442 1 Zn fyzz
82 -0.078976 1 Zn fxxz 17 -0.057210 1 Zn pz
67 0.055041 1 Zn fyyz 20 0.053178 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 1.369044D+00
MO Center= -7.5D-01, 6.9D-15, -2.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.906799 1 Zn fyzz 87 -1.544798 1 Zn fyyz
86 -0.670049 1 Zn fyyy 89 0.526450 1 Zn fzzz
78 -0.158864 1 Zn fyzz 77 0.128245 1 Zn fyyz
19 0.065138 1 Zn py 81 0.062475 1 Zn fxxy
68 0.053904 1 Zn fyzz 76 0.053373 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.370464D+00
MO Center= -7.1D-01, -1.1D-14, 2.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.766855 1 Zn fxyz 83 -1.463567 1 Zn fxyy
85 1.463566 1 Zn fxzz 74 -0.226895 1 Zn fxyz
149 -0.130169 2 S dyz 73 0.120015 1 Zn fxyy
75 -0.120022 1 Zn fxzz 64 0.077757 1 Zn fxyz
148 0.068964 2 S dyy 150 -0.068731 2 S dzz
Vector 68 Occ=0.000000D+00 E= 1.370467D+00
MO Center= -7.1D-01, -8.3D-15, 2.3D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.925772 1 Zn fxyz 83 1.381697 1 Zn fxyy
85 -1.383899 1 Zn fxzz 125 -0.269748 2 S s
74 -0.239931 1 Zn fxyz 149 -0.138659 2 S dyz
73 -0.114094 1 Zn fxyy 75 0.112702 1 Zn fxzz
156 0.109140 2 S dzz 151 0.100696 2 S dxx
Vector 69 Occ=0.000000D+00 E= 1.384258D+00
MO Center= 8.2D-02, -1.1D-14, 2.4D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.747320 1 Zn fxxz 144 -0.967493 2 S pz
141 0.940442 2 S pz 138 -0.917556 2 S pz
81 -0.758757 1 Zn fxxy 89 -0.562438 1 Zn fzzz
135 0.533179 2 S pz 87 -0.516607 1 Zn fyyz
143 0.419969 2 S py 140 -0.408228 2 S py
Vector 70 Occ=0.000000D+00 E= 1.389202D+00
MO Center= 1.3D-02, -4.4D-15, -4.5D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.801820 1 Zn fxxy 143 -0.891244 2 S py
137 -0.867899 2 S py 140 0.858246 2 S py
82 0.781861 1 Zn fxxz 88 -0.593012 1 Zn fyzz
86 -0.554883 1 Zn fyyy 134 0.492536 2 S py
144 -0.386853 2 S pz 138 -0.376715 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.510246D+00
MO Center= 3.3D-01, 4.4D-15, 8.7D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.408311 1 Zn s 5 5.831048 1 Zn s
7 -3.466416 1 Zn s 57 3.483462 1 Zn dyy
59 3.480383 1 Zn dzz 3 3.420028 1 Zn s
54 3.174204 1 Zn dxx 48 2.777141 1 Zn dxx
51 2.430988 1 Zn dyy 53 2.433995 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.587155D+00
MO Center= 8.9D-01, -2.1D-15, 6.5D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.607313 2 S pz 138 -1.382568 2 S pz
82 -1.347264 1 Zn fxxz 144 -1.181975 2 S pz
140 -0.698081 2 S py 135 0.688581 2 S pz
137 0.600482 2 S py 81 0.585137 1 Zn fxxy
143 0.513346 2 S py 87 0.383848 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.599527D+00
MO Center= 9.4D-01, -2.7D-15, 9.9D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.623886 2 S py 137 -1.422279 2 S py
81 -1.282525 1 Zn fxxy 143 -1.186214 2 S py
141 0.705283 2 S pz 134 0.696400 2 S py
138 -0.617710 2 S pz 82 -0.557026 1 Zn fxxz
144 -0.515199 2 S pz 86 0.368105 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.618225D+00
MO Center= -3.9D-01, 1.5D-14, 9.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.554706 1 Zn s 5 10.189983 1 Zn s
7 -6.864022 1 Zn s 54 6.697787 1 Zn dxx
57 6.424097 1 Zn dyy 59 6.417759 1 Zn dzz
3 6.186170 1 Zn s 48 4.809525 1 Zn dxx
51 4.713502 1 Zn dyy 53 4.716207 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.891992D+00
MO Center= 5.4D-01, -3.5D-16, 2.0D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.166772 2 S px 48 1.678222 1 Zn dxx
83 -1.566657 1 Zn fxyy 85 -1.563269 1 Zn fxzz
4 1.526701 1 Zn s 151 -1.163214 2 S dxx
136 -1.119319 2 S px 15 0.989534 1 Zn px
3 0.847946 1 Zn s 124 0.811911 2 S s
Vector 76 Occ=0.000000D+00 E= 1.967176D+00
MO Center= 1.4D+00, -2.5D-16, -1.4D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401364 2 S dyz 155 -0.862198 2 S dyz
150 -0.722247 2 S dzz 148 0.587558 2 S dyy
154 -0.492248 2 S dyy 84 0.344691 1 Zn fxyz
156 0.313617 2 S dzz 125 0.217455 2 S s
85 -0.198102 1 Zn fxzz 124 0.152923 2 S s
Vector 77 Occ=0.000000D+00 E= 1.983234D+00
MO Center= 1.4D+00, 6.6D-16, -3.4D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.310047 2 S dyz 155 -0.808794 2 S dyz
148 -0.700792 2 S dyy 150 0.700832 2 S dzz
154 0.432626 2 S dyy 156 -0.432707 2 S dzz
84 0.319099 1 Zn fxyz 83 -0.170748 1 Zn fxyy
85 0.170652 1 Zn fxzz 58 0.089299 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.089668D+00
MO Center= 1.3D+00, 6.8D-16, -6.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731278 2 S dxz 153 -1.450819 2 S dxz
146 -0.751530 2 S dxy 82 -0.685867 1 Zn fxxz
152 0.629785 2 S dxy 50 -0.618925 1 Zn dxz
38 -0.593708 1 Zn dxz 32 0.548551 1 Zn dxz
81 0.297716 1 Zn fxxy 87 0.285578 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.105817D+00
MO Center= 1.2D+00, -2.9D-15, 5.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712967 2 S dxy 152 -1.441306 2 S dxy
37 -0.987336 1 Zn dxy 31 0.878353 1 Zn dxy
49 -0.816394 1 Zn dxy 147 0.743592 2 S dxz
81 -0.668877 1 Zn fxxy 153 -0.625664 2 S dxz
38 -0.428421 1 Zn dxz 32 0.381141 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.110962D+00
MO Center= -7.5D-01, 1.0D-15, -1.5D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.358429 1 Zn dyz 34 -2.805162 1 Zn dyz
41 -1.720627 1 Zn dzz 39 1.669930 1 Zn dyy
52 1.645604 1 Zn dyz 35 1.434367 1 Zn dzz
33 -1.397637 1 Zn dyy 109 1.100033 1 Zn gxxyz
116 1.101160 1 Zn gyyyz 118 1.101715 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.110981D+00
MO Center= -7.5D-01, 6.8D-16, -4.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.391042 1 Zn dyz 34 -2.832499 1 Zn dyz
39 -1.680456 1 Zn dyy 41 1.678535 1 Zn dzz
52 1.662047 1 Zn dyz 33 1.403559 1 Zn dyy
35 -1.402175 1 Zn dzz 109 1.110672 1 Zn gxxyz
116 1.112174 1 Zn gyyyz 118 1.112159 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.155491D+00
MO Center= -6.8D-01, 6.3D-16, -3.4D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.379440 1 Zn dxy 31 -3.680022 1 Zn dxy
49 2.282181 1 Zn dxy 38 1.899453 1 Zn dxz
32 -1.596101 1 Zn dxz 106 1.426057 1 Zn gxxxy
111 1.428085 1 Zn gxyyy 113 1.428541 1 Zn gxyzz
43 -1.322291 1 Zn dxy 50 0.989828 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.160133D+00
MO Center= -7.4D-01, -8.9D-16, 3.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.449751 1 Zn dxz 32 -3.744696 1 Zn dxz
50 2.352085 1 Zn dxz 37 -1.929944 1 Zn dxy
31 1.624148 1 Zn dxy 107 1.446364 1 Zn gxxxz
112 1.451640 1 Zn gxyyz 114 1.452110 1 Zn gxzzz
44 -1.343661 1 Zn dxz 49 -1.020143 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.227449D+00
MO Center= -4.8D-01, -4.3D-16, 1.6D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.880576 1 Zn dxx 132 2.571026 2 S s
7 -2.446705 1 Zn s 36 2.291032 1 Zn dxx
139 2.056109 2 S px 4 -2.014269 1 Zn s
30 -1.827469 1 Zn dxx 24 -1.780246 1 Zn px
15 1.642974 1 Zn px 125 -1.608391 2 S s
Vector 85 Occ=0.000000D+00 E= 2.385892D+00
MO Center= 6.0D-01, 4.5D-17, -2.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.338858 2 S s 7 2.287201 1 Zn s
132 -1.875747 2 S s 36 -1.745101 1 Zn dxx
30 1.727025 1 Zn dxx 4 -1.678599 1 Zn s
139 1.212838 2 S px 124 1.196741 2 S s
24 1.177044 1 Zn px 151 -1.082725 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.598310D+00
MO Center= 1.4D+00, -3.5D-16, 7.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.696705 2 S s 125 7.396474 2 S s
151 -3.482626 2 S dxx 154 -3.417417 2 S dyy
156 -3.427819 2 S dzz 123 -3.020688 2 S s
148 -2.822316 2 S dyy 145 -2.803953 2 S dxx
150 -2.805847 2 S dzz 7 1.463615 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772697D+00
MO Center= -7.6D-01, 4.1D-15, 1.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351965 1 Zn fxxy 76 1.322364 1 Zn fyyy
78 1.321930 1 Zn fyzz 13 -1.174764 1 Zn py
81 -0.801743 1 Zn fxxy 86 -0.805189 1 Zn fyyy
88 -0.805084 1 Zn fyzz 72 0.586842 1 Zn fxxz
77 0.574845 1 Zn fyyz 79 0.573646 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.773642D+00
MO Center= -7.6D-01, 6.5D-16, -1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353205 1 Zn fxxz 77 1.322955 1 Zn fyyz
79 1.322650 1 Zn fzzz 14 -1.175728 1 Zn pz
82 -0.801375 1 Zn fxxz 87 -0.805035 1 Zn fyyz
89 -0.804920 1 Zn fzzz 71 -0.587380 1 Zn fxxy
76 -0.574371 1 Zn fyyy 78 -0.573492 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.895877D+00
MO Center= -6.4D-01, -2.2D-16, 1.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.542879 1 Zn fxyy 75 1.543611 1 Zn fxzz
70 1.363255 1 Zn fxxx 12 -1.277598 1 Zn px
4 1.197306 1 Zn s 80 -1.030375 1 Zn fxxx
7 -0.965709 1 Zn s 124 0.950596 2 S s
83 -0.829331 1 Zn fxyy 85 -0.828715 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.163863D+00
MO Center= -8.2D-01, 5.4D-14, 3.6D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.421824 1 Zn s 3 14.471696 1 Zn s
48 11.083589 1 Zn dxx 51 10.986753 1 Zn dyy
53 10.990430 1 Zn dzz 6 -10.693914 1 Zn s
5 9.038948 1 Zn s 57 5.914551 1 Zn dyy
59 5.911575 1 Zn dzz 54 5.872108 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.700067D+00
MO Center= -7.5D-01, -8.5D-19, -6.7D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.819324 1 Zn fyyz 87 -1.524989 1 Zn fyyz
79 -0.938480 1 Zn fzzz 89 0.511627 1 Zn fzzz
78 -0.346894 1 Zn fyzz 88 0.187088 1 Zn fyzz
67 0.146414 1 Zn fyyz 76 0.116689 1 Zn fyyy
86 -0.064160 1 Zn fyyy 69 -0.048862 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700068D+00
MO Center= -7.5D-01, 1.2D-17, -8.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.818018 1 Zn fyzz 88 -1.523533 1 Zn fyzz
76 -0.939786 1 Zn fyyy 86 0.513084 1 Zn fyyy
77 0.348687 1 Zn fyyz 87 -0.189089 1 Zn fyyz
68 0.146409 1 Zn fyzz 79 -0.114896 1 Zn fzzz
89 0.062159 1 Zn fzzz 66 -0.048867 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704399D+00
MO Center= -7.5D-01, -3.2D-16, 5.4D-17, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.470255 1 Zn fxyz 84 -1.891805 1 Zn fxyz
73 1.542188 1 Zn fxyy 75 -1.539018 1 Zn fxzz
83 -0.842057 1 Zn fxyy 85 0.837655 1 Zn fxzz
64 0.180225 1 Zn fxyz 63 0.080056 1 Zn fxyy
65 -0.079964 1 Zn fxzz 155 0.061493 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704440D+00
MO Center= -7.5D-01, -2.3D-16, 1.3D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.081211 1 Zn fxyz 73 -1.735171 1 Zn fxyy
75 1.735089 1 Zn fxzz 84 -1.679798 1 Zn fxyz
83 0.946003 1 Zn fxyy 85 -0.945890 1 Zn fxzz
64 0.160021 1 Zn fxyz 63 -0.090114 1 Zn fxyy
65 0.090112 1 Zn fxzz 155 0.054828 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772678D+00
MO Center= -7.3D-01, -1.6D-17, -4.6D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.713584 1 Zn fxxy 81 -1.562762 1 Zn fxxy
72 1.176979 1 Zn fxxz 76 -0.688825 1 Zn fyyy
78 -0.691822 1 Zn fyzz 82 -0.677818 1 Zn fxxz
86 0.447754 1 Zn fyyy 88 0.449386 1 Zn fyzz
79 -0.301162 1 Zn fzzz 77 -0.292883 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.773361D+00
MO Center= -7.3D-01, 1.3D-16, -6.6D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713334 1 Zn fxxz 82 -1.561804 1 Zn fxxz
71 -1.176870 1 Zn fxxy 77 -0.687596 1 Zn fyyz
79 -0.690495 1 Zn fzzz 81 0.677418 1 Zn fxxy
87 0.447032 1 Zn fyyz 89 0.448613 1 Zn fzzz
78 0.305363 1 Zn fyzz 76 0.297117 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.984129D+00
MO Center= -6.7D-01, 2.3D-16, -2.0D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.720959 1 Zn fxyy 75 1.724454 1 Zn fxzz
83 -1.610329 1 Zn fxyy 85 -1.612319 1 Zn fxzz
48 1.401686 1 Zn dxx 70 -1.402935 1 Zn fxxx
125 -1.273531 2 S s 139 0.923573 2 S px
15 0.785042 1 Zn px 80 0.760280 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.008757D+00
MO Center= -7.5D-01, -5.0D-16, 1.1D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.697019 1 Zn dyz 40 -2.711291 1 Zn dyz
109 -2.391535 1 Zn gxxyz 116 -2.390220 1 Zn gyyyz
118 -2.390291 1 Zn gyzzz 33 -1.857733 1 Zn dyy
35 1.856955 1 Zn dzz 39 1.362622 1 Zn dyy
41 -1.361627 1 Zn dzz 108 1.202021 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.008779D+00
MO Center= -7.5D-01, 3.2D-17, 3.8D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.714621 1 Zn dyz 40 -2.724197 1 Zn dyz
109 -2.402978 1 Zn gxxyz 116 -2.402618 1 Zn gyyyz
118 -2.400648 1 Zn gyzzz 35 -1.862145 1 Zn dzz
33 1.834811 1 Zn dyy 41 1.372294 1 Zn dzz
39 -1.338949 1 Zn dyy 110 1.213233 1 Zn gxxzz
Vector 100 Occ=0.000000D+00 E= 6.039441D+00
MO Center= -7.6D-01, 3.1D-16, -1.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.923917 1 Zn dxy 37 -3.641222 1 Zn dxy
111 -3.163930 1 Zn gxyyy 113 -3.163750 1 Zn gxyzz
106 -3.129015 1 Zn gxxxy 32 2.136139 1 Zn dxz
38 -1.579669 1 Zn dxz 43 1.525146 1 Zn dxy
112 -1.372975 1 Zn gxyyz 114 -1.372455 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040733D+00
MO Center= -7.6D-01, 1.3D-16, 5.3D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.926633 1 Zn dxz 38 -3.644699 1 Zn dxz
112 -3.165046 1 Zn gxyyz 114 -3.164879 1 Zn gxzzz
107 -3.129826 1 Zn gxxxz 31 -2.137316 1 Zn dxy
37 1.581176 1 Zn dxy 44 1.526489 1 Zn dxz
111 1.373148 1 Zn gxyyy 113 1.372695 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119952D+00
MO Center= -8.0D-01, 3.5D-16, -4.6D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.282353 1 Zn dxx 36 -2.489934 1 Zn dxx
105 -2.048633 1 Zn gxxxx 117 2.016993 1 Zn gyyzz
33 -1.681341 1 Zn dyy 35 -1.664472 1 Zn dzz
7 1.639029 1 Zn s 132 -1.562870 2 S s
39 1.261754 1 Zn dyy 41 1.249148 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.110961D+00
MO Center= -7.5D-01, 2.9D-16, -4.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.528350 1 Zn gxxyz 108 2.520932 1 Zn gxxyy
110 -2.386567 1 Zn gxxzz 116 -1.066392 1 Zn gyyyz
94 -0.874073 1 Zn gxxyz 118 -0.776078 1 Zn gyzzz
115 -0.422729 1 Zn gyyyy 93 -0.407999 1 Zn gxxyy
119 0.395053 1 Zn gzzzz 95 0.367913 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.110981D+00
MO Center= -7.5D-01, 2.6D-16, -6.0D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.908691 1 Zn gxxyz 108 -2.771286 1 Zn gxxyy
110 2.759353 1 Zn gxxzz 118 -0.831519 1 Zn gyzzz
116 -0.804425 1 Zn gyyyz 94 -0.776098 1 Zn gxxyz
115 0.495804 1 Zn gyyyy 95 -0.438607 1 Zn gxxzz
93 0.435823 1 Zn gxxyy 119 -0.425804 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.111887D+00
MO Center= -7.5D-01, -5.3D-16, 1.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.509963 1 Zn gxyyz 113 -2.343830 1 Zn gxyzz
114 -2.098810 1 Zn gxzzz 97 -1.029315 1 Zn gxyyz
111 0.952915 1 Zn gxyyy 98 0.370278 1 Zn gxyzz
99 0.331700 1 Zn gxzzz 106 -0.175691 1 Zn gxxxy
96 -0.150925 1 Zn gxyyy 107 -0.072862 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.111890D+00
MO Center= -7.5D-01, -2.4D-16, 9.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.420421 1 Zn gxyzz 112 2.574376 1 Zn gxyyz
111 -2.193450 1 Zn gxyyy 98 -1.014969 1 Zn gxyzz
114 -0.723988 1 Zn gxzzz 97 -0.407195 1 Zn gxyyz
96 0.346853 1 Zn gxyyy 107 -0.137279 1 Zn gxxxz
99 0.114264 1 Zn gxzzz 106 0.054554 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.113845D+00
MO Center= -7.5D-01, -1.5D-16, 4.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.988840 1 Zn gyyzz 119 -0.784459 1 Zn gzzzz
115 -0.747199 1 Zn gyyyy 102 -0.730522 1 Zn gyyzz
4 -0.529545 1 Zn s 109 0.254625 1 Zn gxxyz
110 0.203586 1 Zn gxxzz 48 -0.201510 1 Zn dxx
51 -0.200295 1 Zn dyy 53 -0.200674 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.113881D+00
MO Center= -7.5D-01, -1.1D-16, 6.6D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.299041 1 Zn gyzzz 116 3.221909 1 Zn gyyyz
103 0.521053 1 Zn gyzzz 101 -0.509191 1 Zn gyyyz
109 0.226407 1 Zn gxxyz 108 0.123205 1 Zn gxxyy
110 -0.116397 1 Zn gxxzz 94 -0.036000 1 Zn gxxyz
115 -0.025043 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.116056D+00
MO Center= -7.5D-01, 2.8D-17, 5.5D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.226747 1 Zn gxxxy 113 -2.493240 1 Zn gxyzz
111 -2.326262 1 Zn gxyyy 107 1.399545 1 Zn gxxxz
114 -1.144475 1 Zn gxzzz 112 -0.674902 1 Zn gxyyz
91 -0.503379 1 Zn gxxxy 98 0.399554 1 Zn gxyzz
96 0.373120 1 Zn gxyyy 92 -0.218332 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117430D+00
MO Center= -7.5D-01, -2.1D-16, 3.3D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.228476 1 Zn gxxxz 114 -2.402221 1 Zn gxzzz
112 -2.271373 1 Zn gxyyz 106 -1.400324 1 Zn gxxxy
113 1.300881 1 Zn gxyzz 111 0.936711 1 Zn gxyyy
92 -0.503737 1 Zn gxxxz 99 0.385053 1 Zn gxzzz
97 0.364332 1 Zn gxyyz 91 0.218492 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.141828D+00
MO Center= -7.5D-01, -7.5D-17, 1.9D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.282110 1 Zn gxxzz 108 3.149498 1 Zn gxxyy
105 -1.206553 1 Zn gxxxx 117 -0.801894 1 Zn gyyzz
95 -0.534575 1 Zn gxxzz 93 -0.513390 1 Zn gxxyy
119 -0.415791 1 Zn gzzzz 48 -0.399450 1 Zn dxx
115 -0.392728 1 Zn gyyyy 3 0.303660 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.853547D+00
MO Center= -7.8D-01, 1.2D-13, 7.4D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.763776 1 Zn s 3 26.585279 1 Zn s
6 -24.040629 1 Zn s 48 19.584037 1 Zn dxx
51 19.440890 1 Zn dyy 53 19.444770 1 Zn dzz
108 -17.281691 1 Zn gxxyy 110 -17.273196 1 Zn gxxzz
117 -17.271976 1 Zn gyyzz 39 -11.731375 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.210040D+01
MO Center= 1.4D+00, -1.1D-17, 1.4D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.039343 2 S s 125 3.349471 2 S s
122 -3.192291 2 S s 145 -2.354490 2 S dxx
148 -2.352426 2 S dyy 150 -2.346999 2 S dzz
123 1.839344 2 S s 154 -1.665399 2 S dyy
156 -1.667861 2 S dzz 151 -1.631478 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553549D+01
MO Center= -7.9D-01, 1.8D-14, -4.3D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.278743 1 Zn pz 23 11.288513 1 Zn pz
72 -9.180426 1 Zn fxxz 77 -9.162574 1 Zn fyyz
79 -9.162767 1 Zn fzzz 17 6.851488 1 Zn pz
82 -6.003956 1 Zn fxxz 87 -6.010885 1 Zn fyyz
89 -6.010817 1 Zn fzzz 13 -5.660730 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553566D+01
MO Center= -7.9D-01, -5.8D-14, -1.0D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.270623 1 Zn py 22 11.281785 1 Zn py
71 -9.174059 1 Zn fxxy 76 -9.157428 1 Zn fyyy
78 -9.157609 1 Zn fyzz 16 6.847221 1 Zn py
81 -6.000480 1 Zn fxxy 86 -6.007050 1 Zn fyyy
88 -6.006985 1 Zn fyzz 14 5.657148 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, -1.2D-14, -1.6D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.146076 1 Zn gxxyz 116 2.145497 1 Zn gyyyz
118 2.145490 1 Zn gyzzz 40 1.989107 1 Zn dyz
94 -1.426935 1 Zn gxxyz 101 -1.424941 1 Zn gyyyz
103 -1.424931 1 Zn gyzzz 34 -1.002446 1 Zn dyz
108 -0.973504 1 Zn gxxyy 110 0.970306 1 Zn gxxzz
Vector 117 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, 2.7D-14, 1.7D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.943723 1 Zn gxxyz 116 1.943405 1 Zn gyyyz
118 1.942981 1 Zn gyzzz 40 1.801548 1 Zn dyz
94 -1.292389 1 Zn gxxyz 101 -1.290905 1 Zn gyyyz
103 -1.290245 1 Zn gyzzz 110 -1.092157 1 Zn gxxzz
119 -1.081799 1 Zn gzzzz 115 1.063622 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560446D+01
MO Center= -7.3D-01, 1.7D-14, -1.2D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.335937 1 Zn px 21 12.237611 1 Zn px
73 -10.051374 1 Zn fxyy 75 -10.052529 1 Zn fxzz
70 -9.857237 1 Zn fxxx 15 7.370755 1 Zn px
80 -6.446597 1 Zn fxxx 83 -6.410159 1 Zn fxyy
85 -6.409759 1 Zn fxzz 18 5.044234 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, 3.4D-14, 1.6D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.587159 1 Zn gxxxy 111 2.585905 1 Zn gxyyy
113 2.585793 1 Zn gxyzz 37 2.435192 1 Zn dxy
91 -1.701972 1 Zn gxxxy 96 -1.706642 1 Zn gxyyy
98 -1.706485 1 Zn gxyzz 107 1.315421 1 Zn gxxxz
112 1.315039 1 Zn gxyyz 114 1.314655 1 Zn gxzzz
Vector 120 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, -5.0D-14, 9.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.589649 1 Zn gxxxz 112 2.588202 1 Zn gxyyz
114 2.588090 1 Zn gxzzz 38 2.437088 1 Zn dxz
92 -1.702893 1 Zn gxxxz 97 -1.707604 1 Zn gxyyz
99 -1.707446 1 Zn gxzzz 106 -1.316325 1 Zn gxxxy
111 -1.315662 1 Zn gxyyy 113 -1.315275 1 Zn gxyzz
Vector 121 Occ=0.000000D+00 E= 1.565767D+01
MO Center= -7.1D-01, -1.2D-15, -3.9D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.744333 1 Zn gxxxx 36 1.649101 1 Zn dxx
117 -1.607726 1 Zn gyyzz 102 1.105208 1 Zn gyyzz
90 -1.098074 1 Zn gxxxx 108 0.940883 1 Zn gxxyy
110 0.940024 1 Zn gxxzz 30 -0.930659 1 Zn dxx
39 -0.829640 1 Zn dyy 41 -0.830065 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, 5.5D-17, 1.1D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.508029 1 Zn fyyz 77 -1.434016 1 Zn fyyz
69 -0.833115 1 Zn fzzz 68 -0.719000 1 Zn fyzz
87 0.579408 1 Zn fyyz 79 0.473697 1 Zn fzzz
78 0.406910 1 Zn fyzz 66 0.245334 1 Zn fyyy
89 -0.195340 1 Zn fzzz 88 -0.168555 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, 2.0D-16, 8.7D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.503726 1 Zn fyzz 78 -1.427881 1 Zn fyzz
66 -0.837421 1 Zn fyyy 67 0.727451 1 Zn fyyz
88 0.580559 1 Zn fyzz 76 0.479834 1 Zn fyyy
77 -0.418988 1 Zn fyyz 69 -0.236884 1 Zn fzzz
86 -0.194189 1 Zn fyyy 87 0.166277 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, 8.5D-17, 2.4D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.284318 1 Zn fxyz 74 -1.877315 1 Zn fxyz
63 1.358895 1 Zn fxyy 65 -1.352569 1 Zn fxzz
73 -0.777605 1 Zn fxyy 75 0.772266 1 Zn fxzz
84 0.765705 1 Zn fxyz 83 0.316996 1 Zn fxyy
85 -0.315153 1 Zn fxzz 108 -0.076705 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, -1.3D-16, 8.2D-17, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.711610 1 Zn fxyz 63 -1.642422 1 Zn fxyy
65 1.642033 1 Zn fxzz 74 -1.549960 1 Zn fxyz
73 0.938842 1 Zn fxyy 75 -0.938556 1 Zn fxzz
84 0.632192 1 Zn fxyz 83 -0.382943 1 Zn fxyy
85 0.382802 1 Zn fxzz 116 -0.025282 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575950D+01
MO Center= -7.7D-01, 2.2D-14, 1.3D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.596634 1 Zn gyyzz 108 7.533753 1 Zn gxxyy
110 7.529034 1 Zn gxxzz 6 7.048108 1 Zn s
4 -4.399285 1 Zn s 33 -4.011165 1 Zn dyy
35 -4.008643 1 Zn dzz 30 -3.974968 1 Zn dxx
115 3.800921 1 Zn gyyyy 119 3.796350 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577568D+01
MO Center= -7.6D-01, 9.5D-16, 5.2D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473707 1 Zn fxxy 71 -1.278213 1 Zn fxxy
62 1.073313 1 Zn fxxz 81 0.715718 1 Zn fxxy
68 -0.614603 1 Zn fyzz 66 -0.606064 1 Zn fyyy
72 -0.554605 1 Zn fxxz 78 0.520408 1 Zn fyzz
76 0.515537 1 Zn fyyy 82 0.310532 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577625D+01
MO Center= -7.6D-01, -7.6D-16, 2.0D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474024 1 Zn fxxz 72 -1.277173 1 Zn fxxz
61 -1.073451 1 Zn fxxy 82 0.716369 1 Zn fxxz
69 -0.610221 1 Zn fzzz 67 -0.601864 1 Zn fyyz
71 0.554148 1 Zn fxxy 79 0.519132 1 Zn fzzz
77 0.514365 1 Zn fyyz 81 -0.310834 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590199D+01
MO Center= -8.0D-01, 8.8D-17, -3.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.137387 1 Zn px 70 -2.085572 1 Zn fxxx
65 -1.687838 1 Zn fxzz 21 1.673771 1 Zn px
63 -1.680898 1 Zn fxyy 83 -1.553355 1 Zn fxyy
85 -1.554972 1 Zn fxzz 15 1.341375 1 Zn px
60 1.004412 1 Zn fxxx 18 0.907177 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726729D+01
MO Center= 1.4D+00, 3.7D-17, -8.7D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.262083 2 S pz 128 -1.111741 2 S pz
138 -0.868282 2 S pz 130 -0.547611 2 S py
141 0.539089 2 S pz 127 0.482378 2 S py
137 0.376743 2 S py 144 -0.366821 2 S pz
140 -0.233907 2 S py 135 0.215535 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728902D+01
MO Center= 1.4D+00, -6.1D-17, -2.6D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261568 2 S py 127 -1.112046 2 S py
137 -0.868896 2 S py 131 0.547387 2 S pz
140 0.539642 2 S py 128 -0.482511 2 S pz
138 -0.377009 2 S pz 143 -0.367242 2 S py
141 0.234148 2 S pz 134 0.215982 2 S py
Vector 132 Occ=0.000000D+00 E= 1.747281D+01
MO Center= 1.4D+00, -1.7D-17, 1.6D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398712 2 S px 126 -1.213498 2 S px
136 -1.072848 2 S px 139 0.924501 2 S px
12 0.813815 1 Zn px 15 0.610576 1 Zn px
21 0.562662 1 Zn px 70 -0.549369 1 Zn fxxx
83 -0.487835 1 Zn fxyy 85 -0.487706 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943859D+01
MO Center= -7.5D-01, 5.1D-15, -1.2D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.311245 1 Zn gxxyz 101 -3.559565 1 Zn gyyyz
109 -2.332752 1 Zn gxxyz 103 2.122754 1 Zn gyzzz
93 2.022932 1 Zn gxxyy 116 1.926912 1 Zn gyyyz
95 -1.864808 1 Zn gxxzz 118 -1.148611 1 Zn gyzzz
108 -1.096241 1 Zn gxxyy 110 1.007359 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943860D+01
MO Center= -7.5D-01, 4.0D-15, -9.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.344527 1 Zn gyyzz 94 -3.796460 1 Zn gxxyz
117 -2.340298 1 Zn gyyzz 93 2.106580 1 Zn gxxyy
95 -2.101470 1 Zn gxxzz 109 2.054216 1 Zn gxxyz
110 1.148232 1 Zn gxxzz 108 -1.128691 1 Zn gxxyy
100 -1.073711 1 Zn gyyyy 103 0.879329 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, -4.0D-15, 9.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.649971 1 Zn gxyyz 112 -4.139756 1 Zn gxyyz
98 -2.698597 1 Zn gxyzz 99 -2.425501 1 Zn gxzzz
113 1.460718 1 Zn gxyzz 114 1.312732 1 Zn gxzzz
96 1.204613 1 Zn gxyyy 111 -0.651561 1 Zn gxyyy
91 -0.305951 1 Zn gxxxy 106 0.166225 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, -4.8D-15, 1.2D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.491920 1 Zn gxyzz 113 -4.054463 1 Zn gxyzz
97 3.115635 1 Zn gxyyz 96 -2.595242 1 Zn gxyyy
112 -1.685809 1 Zn gxyyz 111 1.404350 1 Zn gxyyy
99 -0.791493 1 Zn gxzzz 114 0.428589 1 Zn gxzzz
92 -0.247801 1 Zn gxxxz 107 0.134634 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943900D+01
MO Center= -7.5D-01, -3.0D-16, -6.3D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.786071 1 Zn gxxyz 103 -3.350048 1 Zn gyzzz
109 -2.589384 1 Zn gxxyz 93 2.261209 1 Zn gxxyy
95 -2.082425 1 Zn gxxzz 118 1.813765 1 Zn gyzzz
101 1.754764 1 Zn gyyyz 108 -1.223354 1 Zn gxxyy
110 1.126663 1 Zn gxxzz 116 -0.949141 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943901D+01
MO Center= -7.5D-01, -3.6D-16, -6.6D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.427410 1 Zn gxxyz 102 3.738030 1 Zn gyyzz
93 -2.440832 1 Zn gxxyy 95 2.440134 1 Zn gxxzz
109 -2.395345 1 Zn gxxyz 117 -2.013527 1 Zn gyyzz
108 1.330174 1 Zn gxxyy 110 -1.310559 1 Zn gxxzz
104 -1.028459 1 Zn gzzzz 101 -0.942068 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944218D+01
MO Center= -7.5D-01, -3.8D-17, 3.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.751253 1 Zn gxxxy 98 -3.027152 1 Zn gxyzz
96 -2.732739 1 Zn gxyyy 106 -2.036772 1 Zn gxxxy
92 1.626902 1 Zn gxxxz 113 1.634697 1 Zn gxyzz
111 1.475403 1 Zn gxyyy 99 -1.422602 1 Zn gxzzz
107 -0.883339 1 Zn gxxxz 114 0.768336 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944307D+01
MO Center= -7.5D-01, -5.0D-17, 6.9D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.755644 1 Zn gxxxz 99 -2.868594 1 Zn gxzzz
97 -2.632078 1 Zn gxyyz 107 -2.039038 1 Zn gxxxz
98 1.715841 1 Zn gxyzz 91 -1.628775 1 Zn gxxxy
114 1.549026 1 Zn gxzzz 112 1.421062 1 Zn gxyyz
96 1.052625 1 Zn gxyyy 113 -0.927037 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945791D+01
MO Center= -7.5D-01, -3.5D-17, 2.0D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.969111 1 Zn gxxzz 93 3.786114 1 Zn gxxyy
110 -2.154964 1 Zn gxxzz 108 -2.056067 1 Zn gxxyy
90 -1.304292 1 Zn gxxxx 102 -0.974054 1 Zn gyyzz
105 0.722564 1 Zn gxxxx 117 0.509707 1 Zn gyyzz
104 -0.502912 1 Zn gzzzz 100 -0.472365 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491709D+01
MO Center= -7.5D-01, -6.1D-16, -3.3D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.190148 1 Zn py 14 3.928608 1 Zn pz
71 -3.700273 1 Zn fxxy 76 -3.702714 1 Zn fyyy
78 -3.702701 1 Zn fyzz 61 -3.439993 1 Zn fxxy
66 -3.438920 1 Zn fyyy 68 -3.438941 1 Zn fyzz
22 2.646846 1 Zn py 10 1.615090 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491711D+01
MO Center= -7.5D-01, -5.0D-17, -4.7D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.189810 1 Zn pz 13 -3.928459 1 Zn py
72 -3.700046 1 Zn fxxz 77 -3.702485 1 Zn fyyz
79 -3.702433 1 Zn fzzz 62 -3.439940 1 Zn fxxz
67 -3.438893 1 Zn fyyz 69 -3.438928 1 Zn fzzz
23 2.646575 1 Zn pz 11 1.615068 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501137D+01
MO Center= -7.5D-01, 2.6D-17, 4.7D-17, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124448 1 Zn px 70 -4.133305 1 Zn fxxx
73 -4.096668 1 Zn fxyy 75 -4.096593 1 Zn fxzz
60 -3.746210 1 Zn fxxx 63 -3.758073 1 Zn fxyy
65 -3.758123 1 Zn fxzz 21 2.974186 1 Zn px
15 1.794945 1 Zn px 9 1.766629 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150407D+01
MO Center= -7.5D-01, 4.1D-16, 1.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.879790 1 Zn dyz 34 -16.648718 1 Zn dyz
94 14.124107 1 Zn gxxyz 101 14.124510 1 Zn gyyyz
103 14.124532 1 Zn gyzzz 109 10.471861 1 Zn gxxyz
116 10.471707 1 Zn gyyyz 118 10.471675 1 Zn gyzzz
40 -9.243778 1 Zn dyz 47 2.827991 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150408D+01
MO Center= -7.5D-01, -2.1D-16, -3.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.959821 1 Zn dyy 47 -10.919940 1 Zn dzz
33 -8.338390 1 Zn dyy 35 8.310306 1 Zn dzz
93 7.047094 1 Zn gxxyy 95 -7.076993 1 Zn gxxzz
100 7.074699 1 Zn gyyyy 104 -7.049803 1 Zn gzzzz
46 5.630390 1 Zn dyz 108 5.223541 1 Zn gxxyy
Vector 147 Occ=0.000000D+00 E= 4.151349D+01
MO Center= -7.5D-01, 3.1D-16, -4.1D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.730549 1 Zn dxy 31 -15.804221 1 Zn dxy
91 13.384789 1 Zn gxxxy 96 13.387029 1 Zn gxyyy
98 13.387044 1 Zn gxyzz 106 9.939061 1 Zn gxxxy
111 9.936410 1 Zn gxyyy 113 9.936393 1 Zn gxyzz
44 8.969793 1 Zn dxz 37 -8.737113 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151403D+01
MO Center= -7.5D-01, -2.0D-16, 2.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.730502 1 Zn dxz 32 -15.804340 1 Zn dxz
92 13.384804 1 Zn gxxxz 97 13.387096 1 Zn gxyyz
99 13.387110 1 Zn gxzzz 107 9.939108 1 Zn gxxxz
112 9.936382 1 Zn gxyyz 114 9.936368 1 Zn gxzzz
43 -8.969773 1 Zn dxy 38 -8.737063 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153598D+01
MO Center= -7.5D-01, -1.7D-16, 8.1D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.040669 1 Zn dxx 30 -9.974061 1 Zn dxx
90 8.417419 1 Zn gxxxx 102 -8.429407 1 Zn gyyzz
47 -6.538401 1 Zn dzz 45 -6.480714 1 Zn dyy
105 6.269192 1 Zn gxxxx 117 -6.281806 1 Zn gyyzz
36 -5.472632 1 Zn dxx 35 5.024560 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650838D+01
MO Center= -7.6D-01, -9.5D-15, -5.4D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.116156 1 Zn gxxyy 110 28.115296 1 Zn gxxzz
117 28.118744 1 Zn gyyzz 30 -21.382649 1 Zn dxx
33 -21.391055 1 Zn dyy 35 -21.389776 1 Zn dzz
93 20.717806 1 Zn gxxyy 95 20.717104 1 Zn gxxzz
102 20.719358 1 Zn gyyzz 6 17.291862 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457111D+01
MO Center= -7.5D-01, -1.7D-14, -8.6D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877293 1 Zn s 30 -26.250285 1 Zn dxx
33 -26.230471 1 Zn dyy 35 -26.230165 1 Zn dzz
108 25.424034 1 Zn gxxyy 110 25.423824 1 Zn gxxzz
117 25.415831 1 Zn gyyzz 3 20.813697 1 Zn s
6 20.064813 1 Zn s 5 -15.674338 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945672D+02
MO Center= 1.4D+00, 5.1D-19, 5.8D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948935 2 S s 122 -1.733970 2 S s
120 -1.553651 2 S s 124 1.171198 2 S s
123 0.862980 2 S s 125 0.799622 2 S s
145 -0.577948 2 S dxx 148 -0.576655 2 S dyy
150 -0.576586 2 S dzz 154 -0.391205 2 S dyy
Line search:
step= 1.00 grad=-3.8D-09 hess= 3.1D-09 energy= -2177.260834 mode=accept
new step= 1.00 predicted energy= -2177.260834
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 Zn 30.0000 -0.75303804 0.00000000 0.00000000
2 S 16.0000 1.43597021 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 116.0366019526
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7263770654 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2608340052 7.42D-05 1.60D-05 1079.1
Total DFT energy = -2177.260834005205
One electron energy = -3252.127448497295
Coulomb energy = 1055.416570302319
Exchange-Corr. energy = -96.586557762801
Nuclear repulsion energy = 116.036601952572
Numeric. integr. density = 44.999999975918
Total iterative time = 8.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496838D+02
MO Center= -7.5D-01, 3.3D-19, 1.1D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028614 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015391D+01
MO Center= 1.4D+00, -3.9D-19, -5.0D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410784 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318007D+01
MO Center= -7.5D-01, 3.6D-17, 9.1D-17, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980258 1 Zn s 3 -0.049766 1 Zn s
108 0.029618 1 Zn gxxyy 110 0.029597 1 Zn gxxzz
117 0.029601 1 Zn gyyzz 4 0.025763 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816270D+01
MO Center= -7.5D-01, -5.5D-17, -5.1D-18, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915931 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816203D+01
MO Center= -7.5D-01, -5.3D-18, 1.2D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915930 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816162D+01
MO Center= -7.5D-01, -1.9D-16, -3.9D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998427 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.511824D+00
MO Center= 1.4D+00, -8.1D-17, -1.8D-15, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594476 2 S s 122 0.519595 2 S s
121 -0.320898 2 S s 120 -0.119791 2 S s
124 0.028138 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442697D+00
MO Center= 1.4D+00, -3.5D-16, -1.7D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650105 2 S py 127 0.348698 2 S py
131 0.282068 2 S pz 128 0.151293 2 S pz
137 0.049192 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432379D+00
MO Center= 1.4D+00, 2.3D-16, -3.7D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708522 2 S px 126 0.379481 2 S px
136 0.055578 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425072D+00
MO Center= 1.4D+00, 1.9D-16, -4.4D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650425 2 S pz 128 0.348912 2 S pz
130 -0.282206 2 S py 127 -0.151386 2 S py
138 0.047939 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.382042D+00
MO Center= -7.6D-01, 4.2D-16, -5.9D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640146 1 Zn s 4 0.365928 1 Zn s
30 0.169492 1 Zn dxx 33 0.169606 1 Zn dyy
35 0.169275 1 Zn dzz 5 -0.115583 1 Zn s
48 0.097796 1 Zn dxx 51 0.097629 1 Zn dyy
53 0.097627 1 Zn dzz 2 -0.076082 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761891D+00
MO Center= -7.5D-01, 1.3D-14, 5.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892312 1 Zn py 14 0.387157 1 Zn pz
22 -0.035341 1 Zn py 19 -0.029035 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.761492D+00
MO Center= -7.5D-01, -9.6D-15, -1.3D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975014 1 Zn px 21 -0.036415 1 Zn px
18 -0.032375 1 Zn px 73 0.025074 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760327D+00
MO Center= -7.5D-01, -3.2D-15, 7.7D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892473 1 Zn pz 13 -0.387227 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029059 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022575D+00
MO Center= 9.2D-01, -5.2D-13, -9.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590713 2 S s 30 0.385788 1 Zn dxx
123 -0.327626 2 S s 125 0.249998 2 S s
33 -0.188186 1 Zn dyy 35 -0.188324 1 Zn dzz
122 -0.184573 2 S s 121 0.089909 2 S s
151 0.071789 2 S dxx 154 0.059600 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540864D-01
MO Center= -7.5D-01, 3.0D-15, 2.5D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532910 1 Zn dxy 32 0.665102 1 Zn dxz
49 0.181573 1 Zn dxy 50 0.078781 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523809D-01
MO Center= -7.5D-01, 3.3D-15, -5.2D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533336 1 Zn dxz 31 -0.665287 1 Zn dxy
50 0.180704 1 Zn dxz 49 -0.078404 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516936D-01
MO Center= -7.5D-01, -1.6D-14, 1.1D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222538 1 Zn dyz 33 0.596221 1 Zn dyy
35 -0.546889 1 Zn dzz 52 0.141827 1 Zn dyz
51 0.070121 1 Zn dyy 53 -0.062491 1 Zn dzz
30 -0.047583 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516544D-01
MO Center= -7.5D-01, -5.3D-16, -4.0D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144872 1 Zn dyz 33 -0.612227 1 Zn dyy
35 0.612194 1 Zn dzz 52 0.132720 1 Zn dyz
51 -0.070980 1 Zn dyy 53 0.070961 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393249D-01
MO Center= -3.6D-01, -1.4D-13, -2.7D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874338 1 Zn dxx 35 -0.475897 1 Zn dzz
33 -0.412957 1 Zn dyy 124 -0.284276 2 S s
123 0.154578 2 S s 125 -0.122538 2 S s
48 0.100434 1 Zn dxx 122 0.088051 2 S s
34 0.067283 1 Zn dyz 53 -0.062916 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146203D-01
MO Center= 8.3D-01, -1.8D-13, 8.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453758 2 S px 4 0.323125 1 Zn s
136 0.224686 2 S px 125 0.177768 2 S s
124 0.163134 2 S s 3 0.161686 1 Zn s
129 -0.157269 2 S px 142 0.121575 2 S px
35 -0.090639 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847927D-01
MO Center= 1.3D+00, 4.8D-12, 2.1D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564563 2 S py 137 0.274086 2 S py
141 0.244955 2 S pz 143 0.241546 2 S py
130 -0.185511 2 S py 31 -0.145495 1 Zn dxy
138 0.118921 2 S pz 144 0.104802 2 S pz
127 -0.095159 2 S py 131 -0.080490 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449256D-01
MO Center= 1.3D+00, -3.9D-12, 9.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548732 2 S pz 138 0.265439 2 S pz
144 0.256434 2 S pz 140 -0.238085 2 S py
131 -0.180378 2 S pz 32 -0.140685 1 Zn dxz
137 -0.115170 2 S py 143 -0.111263 2 S py
128 -0.093162 2 S pz 130 0.078263 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577125D-01
MO Center= -8.7D-01, 5.2D-13, -1.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408239 1 Zn s 139 -0.313913 2 S px
15 0.189305 1 Zn px 142 -0.183202 2 S px
18 0.162483 1 Zn px 30 -0.156050 1 Zn dxx
136 -0.153777 2 S px 3 0.149539 1 Zn s
129 0.103120 2 S px 51 -0.091234 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191077D-01
MO Center= -8.1D-01, -4.0D-11, -3.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470587 1 Zn py 16 0.361557 1 Zn py
19 0.301619 1 Zn py 26 0.204185 1 Zn pz
140 -0.158744 2 S py 17 0.156768 1 Zn pz
143 -0.144346 2 S py 20 0.130990 1 Zn pz
152 -0.101723 2 S dxy 137 -0.078997 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136590D-01
MO Center= -8.3D-01, 4.1D-11, -1.6D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494923 1 Zn pz 17 0.347717 1 Zn pz
20 0.290311 1 Zn pz 25 -0.214739 1 Zn py
141 -0.168401 2 S pz 144 -0.156670 2 S pz
16 -0.150975 1 Zn py 19 -0.125847 1 Zn py
56 -0.088646 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.355997D-01
MO Center= -7.6D-01, 1.7D-10, -3.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146604 2 S s 24 1.116913 1 Zn px
7 1.093914 1 Zn s 27 0.437828 1 Zn px
125 -0.381637 2 S s 133 0.334404 2 S px
142 0.258678 2 S px 124 -0.233693 2 S s
8 0.225602 1 Zn s 54 -0.201226 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200215D-01
MO Center= -1.3D+00, 1.2D-10, -6.7D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167702 1 Zn s 4 0.453166 1 Zn s
132 0.208177 2 S s 24 -0.205379 1 Zn px
133 -0.141822 2 S px 5 0.139423 1 Zn s
142 -0.137096 2 S px 48 -0.111784 1 Zn dxx
30 -0.107378 1 Zn dxx 51 -0.107159 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.827074D-02
MO Center= -2.5D-01, 3.2D-09, 1.3D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915352 1 Zn py 29 0.396970 1 Zn pz
134 0.294153 2 S py 25 -0.248565 1 Zn py
16 -0.216588 1 Zn py 19 -0.177003 1 Zn py
55 -0.160322 1 Zn dxy 135 0.127602 2 S pz
26 -0.107795 1 Zn pz 152 0.106205 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443437D-02
MO Center= -2.8D-01, -3.2D-09, 7.1D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.924013 1 Zn pz 28 -0.400761 1 Zn py
135 0.271982 2 S pz 26 -0.248754 1 Zn pz
17 -0.222077 1 Zn pz 20 -0.181636 1 Zn pz
56 -0.135506 1 Zn dxz 134 -0.117925 2 S py
25 0.107891 1 Zn py 16 0.096356 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736197D-02
MO Center= 1.5D+00, -1.7D-10, -8.1D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524815 1 Zn s 132 -2.075828 2 S s
24 1.638450 1 Zn px 142 0.838440 2 S px
27 -0.720414 1 Zn px 8 -0.349272 1 Zn s
133 -0.307464 2 S px 54 -0.263000 1 Zn dxx
15 0.148172 1 Zn px 57 -0.144599 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262345D-02
MO Center= -4.0D-01, -8.6D-10, -4.7D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144147 2 S px 27 -1.148734 1 Zn px
132 -1.068015 2 S s 24 0.977191 1 Zn px
59 0.608325 1 Zn dzz 57 0.598007 1 Zn dyy
54 0.413160 1 Zn dxx 8 0.350231 1 Zn s
142 -0.340900 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865942D-02
MO Center= 4.9D-01, 4.8D-09, 2.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009890 2 S py 143 -1.034842 2 S py
135 0.872243 2 S pz 28 -0.636581 1 Zn py
25 -0.490498 1 Zn py 55 0.485018 1 Zn dxy
144 -0.449094 2 S pz 29 -0.276275 1 Zn pz
26 -0.212861 1 Zn pz 56 0.210480 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468468D-02
MO Center= 5.0D-01, -3.7D-09, 8.2D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009300 2 S pz 144 -1.034837 2 S pz
134 -0.871989 2 S py 29 -0.662185 1 Zn pz
56 0.480501 1 Zn dxz 143 0.449097 2 S py
26 -0.440443 1 Zn pz 28 0.287360 1 Zn py
55 -0.208533 1 Zn dxy 17 0.192026 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.371761D-02
MO Center= -6.4D-01, 1.1D-10, 1.6D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197120 1 Zn dyz 57 -0.641690 1 Zn dyy
59 0.641559 1 Zn dzz 155 0.153148 2 S dyz
52 -0.104545 1 Zn dyz 40 -0.098740 1 Zn dyz
154 -0.082105 2 S dyy 156 0.082073 2 S dzz
34 -0.078494 1 Zn dyz 51 0.055985 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341205D-02
MO Center= -6.4D-01, -5.8D-11, 1.4D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277411 1 Zn dyz 7 -0.825213 1 Zn s
57 0.663875 1 Zn dyy 59 -0.527771 1 Zn dzz
132 0.417981 2 S s 133 -0.192287 2 S px
8 0.183556 1 Zn s 155 0.166844 2 S dyz
24 -0.124436 1 Zn px 52 -0.110503 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284963D-02
MO Center= -8.1D-03, -7.1D-11, 1.1D-09, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844494 1 Zn s 8 -3.540313 1 Zn s
132 1.588252 2 S s 54 -1.479248 1 Zn dxx
59 -1.306874 1 Zn dzz 57 -1.269885 1 Zn dyy
133 0.866121 2 S px 142 -0.814449 2 S px
27 -0.542727 1 Zn px 48 -0.527504 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164795D-02
MO Center= -4.8D-02, -2.2D-10, 3.1D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256416 1 Zn s 132 -9.346949 2 S s
133 3.650487 2 S px 24 3.021335 1 Zn px
125 1.600487 2 S s 8 -0.911239 1 Zn s
27 0.881347 1 Zn px 59 -0.647652 1 Zn dzz
57 -0.559581 1 Zn dyy 54 -0.453843 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.787256D-03
MO Center= -5.7D-01, -4.6D-10, -1.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661405 1 Zn dxy 28 0.738724 1 Zn py
56 0.720784 1 Zn dxz 134 -0.558551 2 S py
25 -0.420145 1 Zn py 29 0.320483 1 Zn pz
152 -0.314168 2 S dxy 16 0.298596 1 Zn py
143 -0.275326 2 S py 135 -0.242316 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003773D-02
MO Center= -5.8D-01, 4.0D-10, -9.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721503 1 Zn dxz 55 -0.746842 1 Zn dxy
29 0.710115 1 Zn pz 135 -0.515663 2 S pz
26 -0.406347 1 Zn pz 144 -0.335826 2 S pz
17 0.317524 1 Zn pz 28 -0.308077 1 Zn py
153 -0.275794 2 S dxz 20 0.253045 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105307D-02
MO Center= -3.7D-01, 2.2D-10, -3.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071044 1 Zn pz 56 1.015525 1 Zn dxz
25 -0.897916 1 Zn py 29 -0.829868 1 Zn pz
17 -0.805936 1 Zn pz 20 -0.649605 1 Zn pz
144 -0.487316 2 S pz 55 -0.440306 1 Zn dxy
28 0.359779 1 Zn py 16 0.349461 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146117D-02
MO Center= -4.0D-01, -2.3D-10, -6.4D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059043 1 Zn py 55 0.990745 1 Zn dxy
26 0.892713 1 Zn pz 28 -0.838201 1 Zn py
16 -0.805238 1 Zn py 19 -0.649092 1 Zn py
143 -0.512824 2 S py 56 0.429523 1 Zn dxz
29 -0.363424 1 Zn pz 17 -0.349076 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554127D-02
MO Center= -6.1D-02, -7.8D-11, 5.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376889 2 S s 7 7.927984 1 Zn s
24 5.810307 1 Zn px 133 4.386282 2 S px
54 1.289325 1 Zn dxx 4 1.048973 1 Zn s
15 -0.999354 1 Zn px 18 -0.896992 1 Zn px
27 -0.821765 1 Zn px 5 0.708291 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152361D-01
MO Center= 8.4D-01, 1.5D-11, 2.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.525880 1 Zn s 132 -6.436276 2 S s
24 4.988837 1 Zn px 125 -4.008393 2 S s
142 3.169501 2 S px 59 -2.399201 1 Zn dzz
57 -2.371611 1 Zn dyy 5 -1.353606 1 Zn s
4 -1.340736 1 Zn s 8 -1.063294 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702140D-01
MO Center= -1.1D+00, 5.0D-13, -2.3D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439574 1 Zn s 54 -6.197447 1 Zn dxx
132 4.442804 2 S s 57 -3.932902 1 Zn dyy
59 -3.937975 1 Zn dzz 24 -2.723126 1 Zn px
8 -2.591330 1 Zn s 142 -2.200585 2 S px
5 -2.025327 1 Zn s 125 1.682541 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043353D-01
MO Center= 1.5D+00, 6.3D-10, 2.5D-10, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519393 2 S py 134 -2.023562 2 S py
144 1.093094 2 S pz 135 -0.877969 2 S pz
140 -0.820340 2 S py 152 0.464938 2 S dxy
28 0.416476 1 Zn py 141 -0.355923 2 S pz
55 0.220471 1 Zn dxy 153 0.201729 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132556D-01
MO Center= 1.5D+00, -7.0D-10, 1.6D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616085 2 S pz 135 -2.067555 2 S pz
143 -1.135058 2 S py 134 0.897061 2 S py
141 -0.869820 2 S pz 29 0.428606 1 Zn pz
153 0.398432 2 S dxz 140 0.377393 2 S py
28 -0.185962 1 Zn py 152 -0.172864 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173824D-01
MO Center= 5.3D-01, -9.9D-11, 1.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053381 1 Zn s 132 -8.096029 2 S s
133 4.220895 2 S px 24 3.751662 1 Zn px
57 -2.591078 1 Zn dyy 59 -2.545289 1 Zn dzz
142 -1.869347 2 S px 125 1.609130 2 S s
8 -1.179869 1 Zn s 139 0.882828 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407082D-01
MO Center= 1.3D+00, -3.1D-11, 3.8D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122413 2 S dyz 156 -0.574629 2 S dzz
7 -0.506217 1 Zn s 133 -0.469060 2 S px
154 0.469640 2 S dyy 142 0.464123 2 S px
125 0.390541 2 S s 58 -0.383793 1 Zn dyz
24 -0.323989 1 Zn px 4 -0.234288 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417641D-01
MO Center= 1.3D+00, 1.7D-11, 2.3D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057595 2 S dyz 154 -0.568140 2 S dyy
156 0.568436 2 S dzz 58 -0.359614 1 Zn dyz
149 0.222180 2 S dyz 57 0.193362 1 Zn dyy
59 -0.193121 1 Zn dzz 148 -0.119356 2 S dyy
150 0.119414 2 S dzz 84 0.095089 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001885D-01
MO Center= 1.2D+00, 1.6D-09, 6.9D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960884 2 S s 132 -2.401606 2 S s
124 -2.085226 2 S s 7 1.831338 1 Zn s
151 -1.818029 2 S dxx 54 -1.807111 1 Zn dxx
154 -1.292128 2 S dyy 156 -1.171984 2 S dzz
24 -1.107498 1 Zn px 59 -0.793453 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045672D-01
MO Center= 8.2D-01, -1.8D-09, -7.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675221 1 Zn dxy 143 -1.525772 2 S py
152 1.242565 2 S dxy 49 -0.750843 1 Zn dxy
56 0.726858 1 Zn dxz 144 -0.662023 2 S pz
153 0.539135 2 S dxz 134 0.514888 2 S py
31 0.389144 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191861D-01
MO Center= 8.1D-01, 3.5D-10, -8.0D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652678 1 Zn dxz 144 -1.396094 2 S pz
153 1.258218 2 S dxz 50 -0.824516 1 Zn dxz
55 -0.717082 1 Zn dxy 143 0.605745 2 S py
152 -0.545928 2 S dxy 135 0.433374 2 S pz
32 0.428293 1 Zn dxz 49 0.357749 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885441D-01
MO Center= 6.9D-01, 2.9D-11, -3.1D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564173 2 S s 7 -3.747411 1 Zn s
4 3.525597 1 Zn s 142 -3.290073 2 S px
5 3.145319 1 Zn s 57 2.425315 1 Zn dyy
59 2.122088 1 Zn dzz 24 -2.022033 1 Zn px
124 -1.928099 2 S s 132 1.710790 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894598D-01
MO Center= -7.6D-01, 1.5D-11, 2.4D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878683 1 Zn dyz 58 -1.071704 1 Zn dyz
51 -1.001267 1 Zn dyy 53 1.000808 1 Zn dzz
34 -0.961690 1 Zn dyz 57 0.572118 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512112 1 Zn dyy
35 -0.512741 1 Zn dzz 40 0.488769 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896616D-01
MO Center= -6.4D-01, -1.8D-11, -1.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.366198 2 S s 52 1.917483 1 Zn dyz
59 1.141710 1 Zn dzz 58 -1.095591 1 Zn dyz
7 -1.062950 1 Zn s 53 -1.032523 1 Zn dzz
4 0.990412 1 Zn s 142 -0.987890 2 S px
34 -0.981679 1 Zn dyz 5 0.880566 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648118D-01
MO Center= -4.6D-01, -2.8D-11, -1.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580590 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240519 1 Zn dxy 50 1.119702 1 Zn dxz
152 0.707156 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617806 1 Zn dxz 32 -0.538254 1 Zn dxz
134 0.386578 2 S py 153 0.306831 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.720238D-01
MO Center= -4.3D-01, 2.3D-11, -5.1D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.555068 1 Zn dxz 56 -1.376385 1 Zn dxz
32 -1.228197 1 Zn dxz 49 -1.108628 1 Zn dxy
153 0.750054 2 S dxz 38 0.627545 1 Zn dxz
55 0.597205 1 Zn dxy 31 0.532907 1 Zn dxy
135 0.375868 2 S pz 152 -0.325443 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.174477D-01
MO Center= -8.3D-01, -8.1D-12, -6.8D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.448607 1 Zn s 5 -9.838838 1 Zn s
4 -9.136162 1 Zn s 54 -7.977517 1 Zn dxx
57 -7.496671 1 Zn dyy 59 -7.498170 1 Zn dzz
125 3.202978 2 S s 3 -3.135525 1 Zn s
6 -1.987354 1 Zn s 33 1.905837 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.489355D-01
MO Center= -4.7D-01, 1.6D-11, 2.6D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.546345 1 Zn s 132 -5.133488 2 S s
24 3.475995 1 Zn px 133 2.796847 2 S px
125 2.755034 2 S s 48 -2.584912 1 Zn dxx
15 -2.458238 1 Zn px 18 -1.887572 1 Zn px
142 -1.666757 2 S px 4 1.533148 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.616543D-01
MO Center= -7.7D-01, -2.0D-11, -8.3D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.379404 1 Zn fxxy 16 1.328590 1 Zn py
86 -1.244675 1 Zn fyyy 88 -1.244258 1 Zn fyzz
25 -1.073531 1 Zn py 19 0.815716 1 Zn py
13 0.714100 1 Zn py 82 -0.598793 1 Zn fxxz
17 0.576787 1 Zn pz 87 -0.541802 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.628541D-01
MO Center= -7.7D-01, 1.0D-11, -2.3D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.375717 1 Zn fxxz 17 1.328765 1 Zn pz
87 -1.246926 1 Zn fyyz 89 -1.245893 1 Zn fzzz
26 -1.075389 1 Zn pz 20 0.815873 1 Zn pz
14 0.714060 1 Zn pz 81 0.597203 1 Zn fxxy
16 -0.576764 1 Zn py 86 0.541461 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.116146D-01
MO Center= -4.3D-01, -2.8D-12, 3.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.960396 1 Zn dxx 4 2.445792 1 Zn s
132 -2.314023 2 S s 5 2.206003 1 Zn s
57 1.345295 1 Zn dyy 59 1.342708 1 Zn dzz
83 -1.092646 1 Zn fxyy 85 -1.088333 1 Zn fxzz
24 0.929605 1 Zn px 80 -0.908846 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.294412D+00
MO Center= 1.3D+00, -5.1D-11, -2.3D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.254875 2 S s 151 -3.797925 2 S dxx
154 -3.672438 2 S dyy 156 -3.648618 2 S dzz
132 -1.776703 2 S s 123 -1.550553 2 S s
4 1.316666 1 Zn s 142 -1.188699 2 S px
54 -0.930297 1 Zn dxx 7 0.818328 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.352726D+00
MO Center= 2.8D-01, 1.4D-10, 5.9D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.579073 1 Zn fxxy 140 1.127288 2 S py
143 -1.124660 2 S py 137 -1.054533 2 S py
82 0.685316 1 Zn fxxz 134 0.627223 2 S py
86 -0.510249 1 Zn fyyy 88 -0.486957 1 Zn fyzz
141 0.489133 2 S pz 144 -0.487992 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.366345D+00
MO Center= -7.1D-01, 2.6D-14, -5.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.685484 1 Zn fxyz 83 -1.497301 1 Zn fxyy
85 1.496470 1 Zn fxzz 74 -0.221902 1 Zn fxyz
149 -0.145521 2 S dyz 73 0.123711 1 Zn fxyy
75 -0.123664 1 Zn fxzz 148 0.081306 2 S dyy
150 -0.080907 2 S dzz 64 0.075479 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366355D+00
MO Center= -7.1D-01, 1.6D-12, -4.6D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.993453 1 Zn fxyz 83 1.362458 1 Zn fxyy
85 -1.322716 1 Zn fxzz 74 -0.247344 1 Zn fxyz
149 -0.161904 2 S dyz 4 0.135498 1 Zn s
73 -0.112083 1 Zn fxyy 75 0.109788 1 Zn fxzz
5 0.101047 1 Zn s 64 0.084134 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366879D+00
MO Center= -7.5D-01, -5.0D-13, 1.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.313302 1 Zn fyzz 87 0.865875 1 Zn fyyz
86 -0.794940 1 Zn fyyy 89 -0.256164 1 Zn fzzz
78 -0.192731 1 Zn fyzz 82 -0.088298 1 Zn fxxz
19 0.074684 1 Zn py 77 -0.071425 1 Zn fyyz
68 0.065400 1 Zn fyzz 76 0.064327 1 Zn fyyy
Vector 69 Occ=0.000000D+00 E= 1.366901D+00
MO Center= -7.5D-01, -7.5D-14, 5.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.322697 1 Zn fyyz 88 -0.851989 1 Zn fyzz
89 -0.788868 1 Zn fzzz 86 0.271348 1 Zn fyyy
77 -0.193656 1 Zn fyyz 20 0.072524 1 Zn pz
78 0.069896 1 Zn fyzz 67 0.065604 1 Zn fyyz
79 0.063683 1 Zn fzzz 17 -0.063104 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 1.372745D+00
MO Center= 1.4D-01, -9.0D-11, 2.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.693084 1 Zn fxxz 144 -1.016016 2 S pz
141 1.001491 2 S pz 138 -0.961375 2 S pz
81 -0.734951 1 Zn fxxy 135 0.562681 2 S pz
89 -0.549580 1 Zn fzzz 87 -0.490780 1 Zn fyyz
143 0.440817 2 S py 140 -0.434513 2 S py
Vector 71 Occ=0.000000D+00 E= 1.493161D+00
MO Center= 4.7D-01, -1.6D-12, -6.7D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.501859 1 Zn s 5 5.191999 1 Zn s
7 -3.133791 1 Zn s 57 3.101134 1 Zn dyy
59 3.100506 1 Zn dzz 3 3.062399 1 Zn s
54 2.805057 1 Zn dxx 48 2.554136 1 Zn dxx
51 2.151885 1 Zn dyy 53 2.154262 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.548780D+00
MO Center= 7.0D-01, 4.6D-11, 2.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.517336 1 Zn fxxy 140 -1.518737 2 S py
137 1.276609 2 S py 143 1.125425 2 S py
82 0.658384 1 Zn fxxz 134 -0.657313 2 S py
141 -0.658988 2 S pz 138 0.553927 2 S pz
144 0.488327 2 S pz 86 -0.435333 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.576176D+00
MO Center= 8.3D-01, -4.0D-11, 9.2D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.583987 2 S pz 82 -1.402334 1 Zn fxxz
138 -1.350639 2 S pz 144 -1.168119 2 S pz
140 -0.687301 2 S py 135 0.680465 2 S pz
81 0.608476 1 Zn fxxy 137 0.586049 2 S py
143 0.506854 2 S py 87 0.401279 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.607643D+00
MO Center= -4.5D-01, -1.2D-12, 4.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.934864 1 Zn s 5 10.469599 1 Zn s
7 -7.096899 1 Zn s 54 6.808428 1 Zn dxx
57 6.591041 1 Zn dyy 59 6.596240 1 Zn dzz
3 6.327965 1 Zn s 48 4.936607 1 Zn dxx
51 4.806976 1 Zn dyy 53 4.803864 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.868747D+00
MO Center= 6.1D-01, 6.3D-12, 2.6D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.944501 2 S px 4 1.594866 1 Zn s
48 1.550243 1 Zn dxx 85 -1.541143 1 Zn fxzz
83 -1.414431 1 Zn fxyy 136 -0.988025 2 S px
151 -0.964145 2 S dxx 15 0.894228 1 Zn px
3 0.847384 1 Zn s 5 0.788139 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.909848D+00
MO Center= 1.4D+00, -1.1D-13, -1.7D-13, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.306755 2 S dyz 155 -0.824356 2 S dyz
148 -0.697345 2 S dyy 150 0.697460 2 S dzz
154 0.440250 2 S dyy 156 -0.439658 2 S dzz
84 0.361434 1 Zn fxyz 85 0.193406 1 Zn fxzz
83 -0.192387 1 Zn fxyy 58 0.093760 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.913764D+00
MO Center= 1.3D+00, -1.4D-11, 2.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.318440 2 S dyz 155 -0.830569 2 S dyz
139 -0.796365 2 S px 83 0.717859 1 Zn fxyy
156 0.708767 2 S dzz 148 0.690383 2 S dyy
151 0.567370 2 S dxx 48 -0.562157 1 Zn dxx
150 -0.545089 2 S dzz 124 -0.429731 2 S s
Vector 78 Occ=0.000000D+00 E= 2.027855D+00
MO Center= 1.3D+00, -5.7D-13, -2.8D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724173 2 S dxy 152 -1.466836 2 S dxy
147 0.748112 2 S dxz 81 -0.739540 1 Zn fxxy
153 -0.636454 2 S dxz 49 -0.503764 1 Zn dxy
37 -0.363589 1 Zn dxy 31 0.356527 1 Zn dxy
82 -0.320884 1 Zn fxxz 86 0.304352 1 Zn fyyy
Vector 79 Occ=0.000000D+00 E= 2.065583D+00
MO Center= 1.3D+00, -3.9D-14, 7.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.726778 2 S dxz 153 -1.462194 2 S dxz
146 -0.749242 2 S dxy 82 -0.709745 1 Zn fxxz
152 0.634440 2 S dxy 50 -0.593696 1 Zn dxz
38 -0.536612 1 Zn dxz 32 0.502328 1 Zn dxz
81 0.307955 1 Zn fxxy 87 0.295315 1 Zn fyyz
Vector 80 Occ=0.000000D+00 E= 2.108305D+00
MO Center= -7.5D-01, 1.1D-12, 2.0D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.228551 1 Zn dyz 34 -2.698734 1 Zn dyz
39 -1.759992 1 Zn dyy 41 1.759959 1 Zn dzz
52 1.583046 1 Zn dyz 33 1.471105 1 Zn dyy
35 -1.471209 1 Zn dzz 109 1.058276 1 Zn gxxyz
116 1.060981 1 Zn gyyyz 118 1.060891 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108383D+00
MO Center= -7.5D-01, -1.2D-12, 1.9D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.519886 1 Zn dyz 34 -2.942248 1 Zn dyz
52 1.725922 1 Zn dyz 39 1.615144 1 Zn dyy
41 -1.613347 1 Zn dzz 35 1.356298 1 Zn dzz
33 -1.342374 1 Zn dyy 109 1.153739 1 Zn gxxyz
116 1.156060 1 Zn gyyyz 118 1.157230 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.144598D+00
MO Center= -7.6D-01, -2.0D-13, 1.5D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.483695 1 Zn dxy 31 -3.778536 1 Zn dxy
49 2.380851 1 Zn dxy 38 1.945355 1 Zn dxz
32 -1.639405 1 Zn dxz 111 1.470629 1 Zn gxyyy
113 1.471189 1 Zn gxyzz 106 1.462142 1 Zn gxxxy
43 -1.353978 1 Zn dxy 50 1.032987 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.149444D+00
MO Center= -7.4D-01, 2.9D-13, 1.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.464455 1 Zn dxz 32 -3.760615 1 Zn dxz
50 2.359966 1 Zn dxz 37 -1.937007 1 Zn dxy
31 1.631630 1 Zn dxy 114 1.462905 1 Zn gxzzz
107 1.455498 1 Zn gxxxz 112 1.462337 1 Zn gxyyz
44 -1.347721 1 Zn dxz 49 -1.023926 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.208922D+00
MO Center= -3.8D-01, 9.2D-13, -1.8D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.798266 1 Zn dxx 132 2.482074 2 S s
4 -2.326346 1 Zn s 7 -2.266093 1 Zn s
36 2.202011 1 Zn dxx 139 2.137525 2 S px
5 -1.758551 1 Zn s 125 -1.762214 2 S s
24 -1.732777 1 Zn px 15 1.717781 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.360364D+00
MO Center= 5.0D-01, 2.3D-13, -1.5D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.419314 1 Zn s 125 -2.231084 2 S s
132 -2.022386 2 S s 36 -1.878847 1 Zn dxx
30 1.833402 1 Zn dxx 4 -1.566883 1 Zn s
24 1.264766 1 Zn px 124 1.261517 2 S s
139 1.138286 2 S px 151 -1.059782 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.585341D+00
MO Center= 1.4D+00, -6.8D-12, 1.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.750010 2 S s 125 7.534174 2 S s
151 -3.523753 2 S dxx 154 -3.488539 2 S dyy
156 -3.479690 2 S dzz 123 -3.043851 2 S s
145 -2.835452 2 S dxx 148 -2.822658 2 S dyy
150 -2.836118 2 S dzz 7 1.415305 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772329D+00
MO Center= -7.6D-01, 1.4D-13, -4.3D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351976 1 Zn fxxy 76 1.318287 1 Zn fyyy
78 1.316731 1 Zn fyzz 13 -1.170565 1 Zn py
81 -0.802032 1 Zn fxxy 86 -0.805142 1 Zn fyyy
88 -0.804613 1 Zn fyzz 72 0.586640 1 Zn fxxz
77 0.575101 1 Zn fyyz 79 0.570770 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774816D+00
MO Center= -7.6D-01, -4.9D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349986 1 Zn fxxz 77 1.318582 1 Zn fyyz
79 1.317023 1 Zn fzzz 14 -1.169731 1 Zn pz
82 -0.802798 1 Zn fxxz 87 -0.805149 1 Zn fyyz
89 -0.804610 1 Zn fzzz 71 -0.585775 1 Zn fxxy
76 -0.572742 1 Zn fyyy 78 -0.568341 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.891779D+00
MO Center= -6.5D-01, -1.6D-13, 1.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.541857 1 Zn fxyy 75 1.535190 1 Zn fxzz
70 1.368893 1 Zn fxxx 12 -1.279180 1 Zn px
80 -1.031744 1 Zn fxxx 7 -0.898254 1 Zn s
4 0.874311 1 Zn s 124 0.867128 2 S s
83 -0.828974 1 Zn fxyy 85 -0.827076 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.151011D+00
MO Center= -8.1D-01, -2.2D-13, 3.5D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.565594 1 Zn s 3 14.570157 1 Zn s
48 11.149115 1 Zn dxx 51 11.059843 1 Zn dyy
53 11.058211 1 Zn dzz 6 -10.774139 1 Zn s
5 9.082778 1 Zn s 57 5.948868 1 Zn dyy
59 5.949882 1 Zn dzz 54 5.911285 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.702881D+00
MO Center= -7.5D-01, -6.1D-17, -4.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645814 1 Zn fyzz 88 -1.430127 1 Zn fyzz
77 1.031433 1 Zn fyyz 76 -0.882268 1 Zn fyyy
87 -0.557590 1 Zn fyyz 86 0.481139 1 Zn fyyy
79 -0.341776 1 Zn fzzz 89 0.186318 1 Zn fzzz
68 0.137832 1 Zn fyzz 67 0.053681 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.702882D+00
MO Center= -7.5D-01, -7.4D-16, -5.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.646977 1 Zn fyyz 87 -1.430815 1 Zn fyyz
78 -1.028526 1 Zn fyzz 79 -0.881103 1 Zn fzzz
88 0.555872 1 Zn fyzz 89 0.480451 1 Zn fzzz
76 0.344682 1 Zn fyyy 86 -0.188035 1 Zn fyyy
67 0.137857 1 Zn fyyz 68 -0.053617 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706173D+00
MO Center= -7.5D-01, -2.6D-15, -3.8D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.080108 1 Zn fxyz 84 -2.222921 1 Zn fxyz
73 -1.104069 1 Zn fxyy 75 1.106227 1 Zn fxzz
83 0.600763 1 Zn fxyy 85 -0.603446 1 Zn fxzz
64 0.212410 1 Zn fxyz 155 0.072263 2 S dyz
63 -0.057510 1 Zn fxyy 65 0.057558 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706177D+00
MO Center= -7.5D-01, -1.9D-15, 5.3D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.210257 1 Zn fxyz 73 2.043276 1 Zn fxyy
75 -2.036813 1 Zn fxzz 84 -1.204196 1 Zn fxyz
83 -1.115476 1 Zn fxyy 85 1.107439 1 Zn fxzz
64 0.115066 1 Zn fxyz 63 0.106276 1 Zn fxyy
65 -0.106134 1 Zn fxzz 155 0.039143 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772025D+00
MO Center= -7.3D-01, -5.6D-15, 5.4D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712207 1 Zn fxxy 81 -1.557818 1 Zn fxxy
72 1.176826 1 Zn fxxz 78 -0.694113 1 Zn fyzz
76 -0.688993 1 Zn fyyy 82 -0.675922 1 Zn fxxz
88 0.450884 1 Zn fyzz 86 0.448151 1 Zn fyyy
79 -0.303069 1 Zn fzzz 77 -0.288825 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.774940D+00
MO Center= -7.3D-01, 7.5D-15, -5.7D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.712854 1 Zn fxxz 82 -1.559886 1 Zn fxxz
71 -1.177104 1 Zn fxxy 79 -0.690917 1 Zn fzzz
77 -0.685997 1 Zn fyyz 81 0.676847 1 Zn fxxy
89 0.449382 1 Zn fzzz 87 0.446758 1 Zn fyyz
78 0.309674 1 Zn fyzz 76 0.295783 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.983140D+00
MO Center= -6.7D-01, 2.4D-14, -3.5D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.730866 1 Zn fxzz 73 1.719783 1 Zn fxyy
83 -1.609312 1 Zn fxyy 85 -1.615541 1 Zn fxzz
48 1.403821 1 Zn dxx 70 -1.400257 1 Zn fxxx
125 -1.278466 2 S s 139 0.919194 2 S px
15 0.786838 1 Zn px 80 0.753775 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.010584D+00
MO Center= -7.5D-01, 1.0D-13, 1.7D-13, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.642143 1 Zn dyz 40 -2.668920 1 Zn dyz
109 -2.355527 1 Zn gxxyz 116 -2.355283 1 Zn gyyyz
118 -2.355466 1 Zn gyzzz 33 -1.882197 1 Zn dyy
35 1.882540 1 Zn dzz 39 1.379054 1 Zn dyy
41 -1.379702 1 Zn dzz 108 1.217088 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.010633D+00
MO Center= -7.5D-01, -1.0D-13, 1.7D-13, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.764768 1 Zn dyz 40 -2.758796 1 Zn dyz
109 -2.434819 1 Zn gxxyz 116 -2.436495 1 Zn gyyyz
118 -2.432824 1 Zn gyzzz 33 1.827162 1 Zn dyy
35 -1.815005 1 Zn dzz 39 -1.351173 1 Zn dyy
41 1.317782 1 Zn dzz 108 -1.196196 1 Zn gxxyy
Vector 100 Occ=0.000000D+00 E= 6.035699D+00
MO Center= -7.6D-01, 1.1D-13, 7.3D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.917563 1 Zn dxy 37 -3.632728 1 Zn dxy
111 -3.162159 1 Zn gxyyy 113 -3.160959 1 Zn gxyzz
106 -3.127393 1 Zn gxxxy 32 2.133819 1 Zn dxz
38 -1.576306 1 Zn dxz 43 1.521200 1 Zn dxy
112 -1.374526 1 Zn gxyyz 114 -1.371142 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039278D+00
MO Center= -7.6D-01, -1.1D-13, 3.4D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.918939 1 Zn dxz 38 -3.634301 1 Zn dxz
112 -3.162206 1 Zn gxyyz 114 -3.161002 1 Zn gxzzz
107 -3.128800 1 Zn gxxxz 31 -2.134416 1 Zn dxy
37 1.576988 1 Zn dxy 44 1.521795 1 Zn dxz
111 1.372585 1 Zn gxyyy 113 1.369228 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.116145D+00
MO Center= -8.0D-01, 7.1D-15, -4.0D-14, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.284837 1 Zn dxx 36 -2.520810 1 Zn dxx
105 -2.080952 1 Zn gxxxx 117 1.947740 1 Zn gyyzz
33 -1.658354 1 Zn dyy 35 -1.664401 1 Zn dzz
7 1.606607 1 Zn s 132 -1.559554 2 S s
108 -1.217358 1 Zn gxxyy 39 1.210942 1 Zn dyy
Vector 103 Occ=0.000000D+00 E= 7.114041D+00
MO Center= -7.5D-01, 1.8D-15, -9.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.442628 1 Zn gxxyz 108 2.606058 1 Zn gxxyy
110 -2.370643 1 Zn gxxzz 116 -1.155389 1 Zn gyyyz
94 -0.859369 1 Zn gxxyz 118 -0.656370 1 Zn gyzzz
115 -0.430637 1 Zn gyyyy 93 -0.418793 1 Zn gxxyy
119 0.397696 1 Zn gzzzz 95 0.367007 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.114089D+00
MO Center= -7.5D-01, 1.1D-16, -1.6D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.979703 1 Zn gxxyz 108 -2.732366 1 Zn gxxyy
110 2.714548 1 Zn gxxzz 118 -0.848624 1 Zn gyzzz
116 -0.809056 1 Zn gyyyz 94 -0.786274 1 Zn gxxyz
115 0.513299 1 Zn gyyyy 95 -0.433197 1 Zn gxxzz
93 0.426848 1 Zn gxxyy 119 -0.393313 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.115415D+00
MO Center= -7.5D-01, -1.5D-15, 1.5D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.608008 1 Zn gxyyz 114 -1.953518 1 Zn gxzzz
113 -1.837422 1 Zn gxyzz 111 1.182561 1 Zn gxyyy
97 -1.044030 1 Zn gxyyz 106 -0.584858 1 Zn gxxxy
99 0.307951 1 Zn gxzzz 98 0.288928 1 Zn gxyzz
107 -0.255612 1 Zn gxxxz 96 -0.187968 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.115457D+00
MO Center= -7.5D-01, -8.4D-17, 1.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.370801 1 Zn gxyzz 112 2.553977 1 Zn gxyyz
111 -2.279031 1 Zn gxyyy 98 -1.005682 1 Zn gxyzz
114 -0.497542 1 Zn gxzzz 97 -0.404105 1 Zn gxyyz
107 -0.363497 1 Zn gxxxz 96 0.360239 1 Zn gxyyy
106 0.159691 1 Zn gxxxy 99 0.077769 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.118064D+00
MO Center= -7.5D-01, -3.5D-16, 1.3D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982869 1 Zn gyyzz 119 -0.794921 1 Zn gzzzz
102 -0.726233 1 Zn gyyzz 115 -0.728232 1 Zn gyyyy
4 -0.538517 1 Zn s 109 0.425591 1 Zn gxxyz
110 0.293973 1 Zn gxxzz 48 -0.206132 1 Zn dxx
51 -0.204951 1 Zn dyy 53 -0.205196 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.118101D+00
MO Center= -7.5D-01, -1.1D-15, 1.1D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.319790 1 Zn gyzzz 116 3.187389 1 Zn gyyyz
103 0.523569 1 Zn gyzzz 101 -0.503089 1 Zn gyyyz
109 0.390080 1 Zn gxxyz 108 0.216451 1 Zn gxxyy
110 -0.193184 1 Zn gxxzz 94 -0.061817 1 Zn gxxyz
117 0.044814 1 Zn gyyzz 115 -0.044047 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.118755D+00
MO Center= -7.5D-01, 1.0D-15, 5.0D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.177879 1 Zn gxxxy 113 -2.752183 1 Zn gxyzz
111 -2.192048 1 Zn gxyyy 114 -1.404926 1 Zn gxzzz
107 1.378472 1 Zn gxxxz 91 -0.495190 1 Zn gxxxy
98 0.440135 1 Zn gxyzz 96 0.351702 1 Zn gxyyy
99 0.224247 1 Zn gxzzz 92 -0.214799 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.120786D+00
MO Center= -7.5D-01, -1.3D-15, 2.6D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.209643 1 Zn gxxxz 114 -2.444461 1 Zn gxzzz
112 -2.094781 1 Zn gxyyz 113 1.755647 1 Zn gxyzz
106 -1.392371 1 Zn gxxxy 111 0.778124 1 Zn gxyyy
92 -0.500263 1 Zn gxxxz 99 0.391285 1 Zn gxzzz
97 0.336086 1 Zn gxyyz 98 -0.279488 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.144763D+00
MO Center= -7.5D-01, 3.0D-16, 1.8D-14, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.272330 1 Zn gxxzz 108 3.066537 1 Zn gxxyy
105 -1.227428 1 Zn gxxxx 117 -0.844621 1 Zn gyyzz
95 -0.555607 1 Zn gxxzz 93 -0.523129 1 Zn gxxyy
119 -0.444825 1 Zn gzzzz 115 -0.410205 1 Zn gyyyy
3 0.372110 1 Zn s 48 -0.347750 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.835318D+00
MO Center= -7.9D-01, 6.5D-14, 3.2D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.723166 1 Zn s 3 26.552313 1 Zn s
6 -24.010924 1 Zn s 48 19.571777 1 Zn dxx
51 19.418041 1 Zn dyy 53 19.416217 1 Zn dzz
108 -17.274492 1 Zn gxxyy 110 -17.274248 1 Zn gxxzz
117 -17.268966 1 Zn gyyzz 39 -11.716958 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.204174D+01
MO Center= 1.4D+00, -6.1D-13, 8.6D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.030586 2 S s 125 3.353332 2 S s
122 -3.195033 2 S s 145 -2.351284 2 S dxx
148 -2.342285 2 S dyy 150 -2.344411 2 S dzz
123 1.840654 2 S s 154 -1.668688 2 S dyy
156 -1.667890 2 S dzz 151 -1.632103 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553835D+01
MO Center= -7.8D-01, 1.8D-13, -3.0D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.259316 1 Zn py 22 11.272468 1 Zn py
71 -9.169906 1 Zn fxxy 76 -9.149488 1 Zn fyyy
78 -9.148944 1 Zn fyzz 16 6.841116 1 Zn py
81 -5.994219 1 Zn fxxy 86 -6.001693 1 Zn fyyy
88 -6.001886 1 Zn fyzz 14 5.755099 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.553997D+01
MO Center= -7.8D-01, -2.5D-13, -6.4D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.245262 1 Zn pz 23 11.260510 1 Zn pz
72 -9.159743 1 Zn fxxz 77 -9.140236 1 Zn fyyz
79 -9.139708 1 Zn fzzz 17 6.833941 1 Zn pz
82 -5.987821 1 Zn fxxz 87 -5.995233 1 Zn fyyz
89 -5.995424 1 Zn fzzz 13 -5.748996 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.558998D+01
MO Center= -7.5D-01, -2.7D-13, 4.8D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.165419 1 Zn gxxyz 116 2.164945 1 Zn gyyyz
118 2.164548 1 Zn gyzzz 40 2.006203 1 Zn dyz
94 -1.439213 1 Zn gxxyz 101 -1.437359 1 Zn gyyyz
103 -1.436253 1 Zn gyzzz 108 1.017058 1 Zn gxxyy
34 -1.011942 1 Zn dyz 115 0.995045 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.559000D+01
MO Center= -7.5D-01, 2.8D-13, 5.0D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.922191 1 Zn gxxyz 116 1.921573 1 Zn gyyyz
118 1.921610 1 Zn gyzzz 40 1.780847 1 Zn dyz
94 -1.277546 1 Zn gxxyz 101 -1.275357 1 Zn gyyyz
103 -1.275460 1 Zn gyzzz 108 -1.084954 1 Zn gxxyy
110 1.081980 1 Zn gxxzz 115 -1.084098 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560383D+01
MO Center= -7.1D-01, -3.2D-14, -2.3D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.327022 1 Zn px 21 12.230393 1 Zn px
73 -10.041251 1 Zn fxyy 75 -10.036752 1 Zn fxzz
70 -9.856316 1 Zn fxxx 15 7.365350 1 Zn px
80 -6.440237 1 Zn fxxx 83 -6.406642 1 Zn fxyy
85 -6.408376 1 Zn fxzz 18 5.040031 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560620D+01
MO Center= -7.1D-01, 8.1D-13, 3.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.667467 1 Zn gxxxy 111 2.666088 1 Zn gxyyy
113 2.665938 1 Zn gxyzz 37 2.508210 1 Zn dxy
91 -1.753998 1 Zn gxxxy 96 -1.758348 1 Zn gxyyy
98 -1.757931 1 Zn gxyzz 31 -1.292352 1 Zn dxy
107 1.157545 1 Zn gxxxz 112 1.157244 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560829D+01
MO Center= -7.1D-01, -7.7D-13, 1.9D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.665660 1 Zn gxxxz 112 2.664193 1 Zn gxyyz
114 2.664045 1 Zn gxzzz 38 2.506610 1 Zn dxz
92 -1.752486 1 Zn gxxxz 97 -1.756632 1 Zn gxyyz
99 -1.756213 1 Zn gxzzz 32 -1.292188 1 Zn dxz
14 -1.159905 1 Zn pz 106 -1.156760 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565681D+01
MO Center= -7.3D-01, 4.2D-14, -4.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.833421 1 Zn gxxxx 36 1.690613 1 Zn dxx
117 -1.418510 1 Zn gyyzz 102 1.139222 1 Zn gyyzz
108 1.130270 1 Zn gxxyy 110 1.117663 1 Zn gxxzz
90 -1.076925 1 Zn gxxxx 30 -1.029405 1 Zn dxx
41 -0.787189 1 Zn dzz 7 -0.774563 1 Zn s
Vector 122 Occ=0.000000D+00 E= 1.573631D+01
MO Center= -7.5D-01, 2.3D-16, 6.9D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.101319 1 Zn fyyz 68 -1.540295 1 Zn fyzz
77 -1.199320 1 Zn fyyz 78 0.888021 1 Zn fyzz
69 -0.699493 1 Zn fzzz 66 0.520860 1 Zn fyyy
87 0.487091 1 Zn fyyz 79 0.400323 1 Zn fzzz
88 -0.351345 1 Zn fyzz 76 -0.289177 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573631D+01
MO Center= -7.5D-01, 2.5D-16, 5.8D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.100020 1 Zn fyzz 67 1.551328 1 Zn fyyz
78 -1.200527 1 Zn fyzz 77 -0.877791 1 Zn fyyz
66 -0.700798 1 Zn fyyy 69 -0.509828 1 Zn fzzz
88 0.485543 1 Zn fyzz 76 0.399119 1 Zn fyyy
87 0.364466 1 Zn fyyz 79 0.299408 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.573992D+01
MO Center= -7.5D-01, -2.9D-16, 7.3D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.488583 1 Zn fxyz 74 -1.994540 1 Zn fxyz
63 1.229557 1 Zn fxyy 65 -1.213643 1 Zn fxzz
84 0.813479 1 Zn fxyz 75 0.725695 1 Zn fxzz
73 -0.671164 1 Zn fxyy 83 0.307772 1 Zn fxyy
85 -0.261942 1 Zn fxzz 108 -0.048649 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, -7.4D-16, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.443293 1 Zn fxyz 63 -1.745459 1 Zn fxyy
65 1.743199 1 Zn fxzz 74 -1.396913 1 Zn fxyz
75 -1.001156 1 Zn fxzz 73 0.993427 1 Zn fxyy
84 0.569735 1 Zn fxyz 83 -0.409998 1 Zn fxyy
85 0.403499 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576136D+01
MO Center= -7.7D-01, 3.4D-15, -3.5D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.635945 1 Zn gyyzz 108 7.497688 1 Zn gxxyy
110 7.511718 1 Zn gxxzz 6 7.043076 1 Zn s
4 -4.397912 1 Zn s 33 -4.015453 1 Zn dyy
35 -4.022475 1 Zn dzz 30 -3.947949 1 Zn dxx
115 3.811246 1 Zn gyyyy 119 3.825341 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577508D+01
MO Center= -7.6D-01, 3.6D-14, 1.5D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473551 1 Zn fxxy 71 -1.268932 1 Zn fxxy
62 1.073245 1 Zn fxxz 81 0.721220 1 Zn fxxy
68 -0.614251 1 Zn fyzz 66 -0.605360 1 Zn fyyy
72 -0.550577 1 Zn fxxz 78 0.529588 1 Zn fyzz
76 0.524505 1 Zn fyyy 82 0.312919 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577656D+01
MO Center= -7.6D-01, -4.0D-14, 8.9D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474090 1 Zn fxxz 72 -1.265324 1 Zn fxxz
61 -1.073478 1 Zn fxxy 82 0.724068 1 Zn fxxz
69 -0.609555 1 Zn fzzz 67 -0.601015 1 Zn fyyz
71 0.549007 1 Zn fxxy 79 0.531031 1 Zn fzzz
77 0.526149 1 Zn fyyz 81 -0.314174 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590177D+01
MO Center= -8.0D-01, -1.0D-15, 3.0D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.114678 1 Zn px 70 -2.069727 1 Zn fxxx
65 -1.690410 1 Zn fxzz 63 -1.676714 1 Zn fxyy
21 1.654252 1 Zn px 83 -1.542194 1 Zn fxyy
85 -1.545430 1 Zn fxzz 15 1.329733 1 Zn px
60 1.005147 1 Zn fxxx 18 0.899069 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723310D+01
MO Center= 1.4D+00, -1.2D-13, -5.4D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261491 2 S py 127 -1.111985 2 S py
137 -0.865996 2 S py 131 0.547341 2 S pz
140 0.538257 2 S py 128 -0.482472 2 S pz
138 -0.375742 2 S pz 143 -0.366867 2 S py
141 0.233541 2 S pz 134 0.215535 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725582D+01
MO Center= 1.4D+00, 1.3D-13, -3.0D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261865 2 S pz 128 -1.111825 2 S pz
138 -0.867070 2 S pz 130 -0.547503 2 S py
141 0.538581 2 S pz 127 0.482403 2 S py
137 0.376208 2 S py 144 -0.366619 2 S pz
140 -0.233682 2 S py 135 0.215390 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.745558D+01
MO Center= 1.4D+00, 2.1D-15, -5.1D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398327 2 S px 126 -1.213631 2 S px
136 -1.070661 2 S px 139 0.923008 2 S px
12 0.815585 1 Zn px 15 0.611435 1 Zn px
21 0.564171 1 Zn px 70 -0.550773 1 Zn fxxx
83 -0.488719 1 Zn fxyy 85 -0.488701 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943887D+01
MO Center= -7.5D-01, -5.3D-15, 7.7D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.105719 1 Zn gxxyz 109 -3.304427 1 Zn gxxyz
93 3.019347 1 Zn gxxyy 95 -2.676018 1 Zn gxxzz
101 -2.066217 1 Zn gyyyz 108 -1.635316 1 Zn gxxyy
110 1.447028 1 Zn gxxzz 116 1.118985 1 Zn gyyyz
100 -0.478466 1 Zn gyyyy 104 0.470852 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943891D+01
MO Center= -7.5D-01, 4.9D-15, 7.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.680707 1 Zn gxxyz 109 -3.074413 1 Zn gxxyz
93 -3.045711 1 Zn gxxyy 95 3.044261 1 Zn gxxzz
110 -1.651785 1 Zn gxxzz 102 -1.642117 1 Zn gyyzz
108 1.644124 1 Zn gxxyy 103 -1.021550 1 Zn gyzzz
117 0.884803 1 Zn gyyzz 101 -0.872191 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.943904D+01
MO Center= -7.5D-01, 4.4D-15, -2.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.758992 1 Zn gxyyz 112 -4.199625 1 Zn gxyyz
99 -2.342808 1 Zn gxzzz 98 -2.269520 1 Zn gxyzz
96 1.315985 1 Zn gxyyy 114 1.268448 1 Zn gxzzz
113 1.229157 1 Zn gxyzz 111 -0.711666 1 Zn gxyyy
91 -0.561353 1 Zn gxxxy 106 0.304952 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943906D+01
MO Center= -7.5D-01, -3.4D-15, -1.1D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.497366 1 Zn gxyzz 113 -4.058508 1 Zn gxyzz
97 2.991714 1 Zn gxyyz 96 -2.665626 1 Zn gxyyy
112 -1.618935 1 Zn gxyyz 111 1.442691 1 Zn gxyyy
99 -0.615675 1 Zn gxzzz 92 -0.383011 1 Zn gxxxz
114 0.333734 1 Zn gxzzz 107 0.208088 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943976D+01
MO Center= -7.5D-01, -1.3D-15, -4.7D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.967404 1 Zn gyzzz 101 -3.390531 1 Zn gyyyz
118 -2.148222 1 Zn gyzzz 116 1.835349 1 Zn gyyyz
94 -1.728850 1 Zn gxxyz 109 0.935493 1 Zn gxxyz
93 -0.869402 1 Zn gxxyy 95 0.766496 1 Zn gxxzz
108 0.469847 1 Zn gxxyy 110 -0.415349 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.943977D+01
MO Center= -7.5D-01, 1.8D-16, -4.9D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.500617 1 Zn gyyzz 117 -2.963870 1 Zn gyyzz
94 1.708331 1 Zn gxxyz 104 -1.066066 1 Zn gzzzz
109 -0.924398 1 Zn gxxyz 93 -0.901932 1 Zn gxxyy
95 0.905612 1 Zn gxxzz 100 -0.764512 1 Zn gyyyy
119 0.584383 1 Zn gzzzz 101 -0.509905 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944203D+01
MO Center= -7.5D-01, -2.7D-16, 1.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.720798 1 Zn gxxxy 98 -3.191535 1 Zn gxyzz
96 -2.648393 1 Zn gxyyy 106 -2.020660 1 Zn gxxxy
113 1.723962 1 Zn gxyzz 92 1.614474 1 Zn gxxxz
99 -1.588913 1 Zn gxzzz 111 1.429944 1 Zn gxyyy
107 -0.876775 1 Zn gxxxz 114 0.858516 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944342D+01
MO Center= -7.5D-01, 1.7D-16, -4.7D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.743305 1 Zn gxxxz 99 -2.893853 1 Zn gxzzz
97 -2.522915 1 Zn gxyyz 107 -2.032801 1 Zn gxxxz
98 1.995078 1 Zn gxyzz 91 -1.624258 1 Zn gxxxy
114 1.563051 1 Zn gxzzz 112 1.362246 1 Zn gxyyz
113 -1.078496 1 Zn gxyzz 96 0.955552 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945799D+01
MO Center= -7.5D-01, 8.1D-17, 9.4D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.012328 1 Zn gxxzz 93 3.737540 1 Zn gxxyy
110 -2.180986 1 Zn gxxzz 108 -2.032244 1 Zn gxxyy
90 -1.303639 1 Zn gxxxx 102 -0.974487 1 Zn gyyzz
105 0.721247 1 Zn gxxxx 104 -0.510589 1 Zn gzzzz
117 0.507929 1 Zn gyyzz 100 -0.464780 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491699D+01
MO Center= -7.5D-01, -6.1D-17, -2.6D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169686 1 Zn py 14 3.979262 1 Zn pz
71 -3.692268 1 Zn fxxy 76 -3.694827 1 Zn fyyy
78 -3.694846 1 Zn fyzz 61 -3.431985 1 Zn fxxy
66 -3.430877 1 Zn fyyy 68 -3.430883 1 Zn fyzz
22 2.641556 1 Zn py 10 1.611361 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491839D+01
MO Center= -7.5D-01, -9.0D-17, -8.8D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169882 1 Zn pz 13 -3.979347 1 Zn py
72 -3.692435 1 Zn fxxz 77 -3.694975 1 Zn fyyz
79 -3.694956 1 Zn fzzz 62 -3.431974 1 Zn fxxz
67 -3.430877 1 Zn fyyz 69 -3.430895 1 Zn fzzz
23 2.641717 1 Zn pz 11 1.611374 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500988D+01
MO Center= -7.5D-01, -9.6D-17, 1.4D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124563 1 Zn px 70 -4.133280 1 Zn fxxx
73 -4.096814 1 Zn fxyy 75 -4.096836 1 Zn fxzz
60 -3.746255 1 Zn fxxx 63 -3.758027 1 Zn fxyy
65 -3.758048 1 Zn fxzz 21 2.974291 1 Zn px
15 1.795035 1 Zn px 9 1.766630 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150601D+01
MO Center= -7.5D-01, -6.8D-16, -4.3D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.060382 1 Zn dyz 34 -16.785339 1 Zn dyz
94 14.240762 1 Zn gxxyz 101 14.241014 1 Zn gyyyz
103 14.241011 1 Zn gyzzz 109 10.557600 1 Zn gxxyz
116 10.557631 1 Zn gyyyz 118 10.557623 1 Zn gyzzz
40 -9.320638 1 Zn dyz 45 2.525588 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150602D+01
MO Center= -7.5D-01, 4.7D-16, 3.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.085484 1 Zn dyy 47 -10.975734 1 Zn dzz
33 -8.436206 1 Zn dyy 35 8.349768 1 Zn dzz
95 -7.153899 1 Zn gxxzz 100 7.156558 1 Zn gyyyy
93 7.087402 1 Zn gxxyy 104 -7.084994 1 Zn gzzzz
110 -5.302639 1 Zn gxxzz 115 5.306218 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151387D+01
MO Center= -7.5D-01, 9.7D-16, 4.7D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.720479 1 Zn dxy 31 -15.795916 1 Zn dxy
91 13.378396 1 Zn gxxxy 96 13.380549 1 Zn gxyyy
98 13.380540 1 Zn gxyzz 106 9.933613 1 Zn gxxxy
111 9.931085 1 Zn gxyyy 113 9.931090 1 Zn gxyzz
44 8.993375 1 Zn dxz 37 -8.733410 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151534D+01
MO Center= -7.5D-01, -1.1D-15, 1.6D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.720497 1 Zn dxz 32 -15.795859 1 Zn dxz
92 13.378384 1 Zn gxxxz 97 13.380569 1 Zn gxyyz
99 13.380560 1 Zn gxzzz 107 9.933602 1 Zn gxxxz
112 9.931036 1 Zn gxyyz 114 9.931040 1 Zn gxzzz
43 -8.993383 1 Zn dxy 38 -8.733480 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153662D+01
MO Center= -7.5D-01, -2.4D-16, -1.5D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.042301 1 Zn dxx 30 -9.980160 1 Zn dxx
90 8.420287 1 Zn gxxxx 102 -8.420680 1 Zn gyyzz
47 -6.631244 1 Zn dzz 45 -6.380104 1 Zn dyy
105 6.273712 1 Zn gxxxx 117 -6.269391 1 Zn gyyzz
36 -5.473436 1 Zn dxx 35 5.089446 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651029D+01
MO Center= -7.6D-01, -1.0D-14, -3.0D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.109287 1 Zn gxxyy 110 28.110528 1 Zn gxxzz
117 28.116813 1 Zn gyyzz 30 -21.375990 1 Zn dxx
33 -21.388813 1 Zn dyy 35 -21.390762 1 Zn dzz
93 20.713466 1 Zn gxxyy 95 20.715050 1 Zn gxxzz
102 20.720166 1 Zn gyyzz 6 17.286183 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457254D+01
MO Center= -7.5D-01, -1.7D-14, -8.3D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877739 1 Zn s 30 -26.250139 1 Zn dxx
33 -26.230978 1 Zn dyy 35 -26.230970 1 Zn dzz
108 25.424250 1 Zn gxxyy 110 25.424250 1 Zn gxxzz
117 25.416672 1 Zn gyyzz 3 20.814338 1 Zn s
6 20.064605 1 Zn s 5 -15.675158 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945497D+02
MO Center= 1.4D+00, -2.2D-15, 2.8D-14, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948908 2 S s 122 -1.733900 2 S s
120 -1.553666 2 S s 124 1.171044 2 S s
123 0.862879 2 S s 125 0.799642 2 S s
145 -0.577860 2 S dxx 148 -0.576493 2 S dyy
150 -0.576509 2 S dzz 154 -0.391231 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496840D+02
MO Center= -7.5D-01, 1.0D-19, 1.1D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028597 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014398D+01
MO Center= 1.4D+00, 3.3D-18, -6.3D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410869 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318014D+01
MO Center= -7.5D-01, 2.1D-16, 1.8D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980284 1 Zn s 3 -0.049756 1 Zn s
108 0.029558 1 Zn gxxyy 110 0.029543 1 Zn gxxzz
117 0.029551 1 Zn gyyzz 4 0.025794 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816240D+01
MO Center= -7.5D-01, -7.3D-16, -2.9D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915930 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816214D+01
MO Center= -7.5D-01, -1.4D-16, 4.0D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915931 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816128D+01
MO Center= -7.5D-01, 6.1D-16, -2.4D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509199D+00
MO Center= 1.4D+00, 9.2D-16, -2.5D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595030 2 S s 122 0.518043 2 S s
121 -0.320582 2 S s 120 -0.119684 2 S s
124 0.030785 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427243D+00
MO Center= 1.4D+00, -2.6D-16, 6.6D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708858 2 S px 126 0.379033 2 S px
136 0.055506 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421574D+00
MO Center= 1.4D+00, 5.3D-16, -1.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650626 2 S pz 128 0.348609 2 S pz
130 -0.282286 2 S py 127 -0.151250 2 S py
138 0.048073 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418407D+00
MO Center= 1.4D+00, -3.6D-16, -1.8D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650495 2 S py 127 0.346834 2 S py
131 0.282229 2 S pz 128 0.150480 2 S pz
137 0.051504 2 S py
Vector 11 Occ=1.000000D+00 E=-5.382622D+00
MO Center= -7.6D-01, 3.5D-16, -3.9D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639298 1 Zn s 4 0.364609 1 Zn s
30 0.168662 1 Zn dxx 33 0.168936 1 Zn dyy
35 0.168652 1 Zn dzz 5 -0.116069 1 Zn s
48 0.097192 1 Zn dxx 51 0.096775 1 Zn dyy
53 0.096733 1 Zn dzz 2 -0.075998 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761574D+00
MO Center= -7.5D-01, -3.3D-15, -1.7D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891427 1 Zn py 14 0.386775 1 Zn pz
22 -0.035959 1 Zn py 19 -0.029133 1 Zn py
71 0.025220 1 Zn fxxy 76 0.025177 1 Zn fyyy
78 0.025120 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.761038D+00
MO Center= -7.5D-01, -1.5D-15, 1.2D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974040 1 Zn px 21 -0.037130 1 Zn px
18 -0.032430 1 Zn px 73 0.025816 1 Zn fxyy
75 0.025675 1 Zn fxzz 70 0.025366 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760756D+00
MO Center= -7.5D-01, 4.2D-15, -1.0D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891476 1 Zn pz 13 -0.386796 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025275 1 Zn fxxz 77 0.025208 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832122D-01
MO Center= 1.7D-01, 2.6D-12, -6.1D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.691006 1 Zn dxx 124 0.444051 2 S s
33 -0.356531 1 Zn dyy 35 -0.337676 1 Zn dzz
123 -0.239932 2 S s 125 0.205668 2 S s
122 -0.140080 2 S s 48 0.088216 1 Zn dxx
121 0.066378 2 S s 7 -0.059919 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522780D-01
MO Center= -7.5D-01, 1.3D-15, 1.6D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531521 1 Zn dxz 31 -0.664498 1 Zn dxy
50 0.182715 1 Zn dxz 49 -0.079276 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517300D-01
MO Center= -7.5D-01, -4.7D-15, 7.8D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157695 1 Zn dyz 33 -0.605692 1 Zn dyy
35 0.605595 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069939 1 Zn dyy 53 0.069941 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, -9.0D-15, 1.7D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211143 1 Zn dyz 35 -0.582413 1 Zn dzz
33 0.575150 1 Zn dyy 52 0.139783 1 Zn dyz
51 0.067636 1 Zn dyy 53 -0.065964 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515961D-01
MO Center= -7.5D-01, -8.5D-16, -6.9D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532792 1 Zn dxy 32 0.665049 1 Zn dxz
49 0.183958 1 Zn dxy 50 0.079816 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180761D-01
MO Center= 3.6D-01, 4.1D-12, -9.4D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660558 1 Zn dxx 124 -0.498160 2 S s
35 -0.342605 1 Zn dzz 33 -0.334495 1 Zn dyy
123 0.265691 2 S s 125 -0.237273 2 S s
122 0.156213 2 S s 121 -0.073864 2 S s
48 0.070918 1 Zn dxx 151 -0.054053 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955981D-01
MO Center= 6.5D-01, -6.9D-13, 1.6D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405544 2 S px 4 0.355559 1 Zn s
125 0.203009 2 S s 136 0.197317 2 S px
124 0.182841 2 S s 3 0.178573 1 Zn s
129 -0.140766 2 S px 142 0.124453 2 S px
123 -0.097348 2 S s 6 -0.081502 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231340D-01
MO Center= 1.3D+00, -6.0D-12, 1.4D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533782 2 S pz 144 0.279205 2 S pz
138 0.254088 2 S pz 140 -0.231601 2 S py
131 -0.174743 2 S pz 32 -0.133198 1 Zn dxz
143 -0.121139 2 S py 137 -0.110241 2 S py
128 -0.091124 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552832D-01
MO Center= -6.6D-01, -1.2D-11, -1.5D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351101 2 S px 4 0.331681 1 Zn s
15 0.204333 1 Zn px 142 -0.187556 2 S px
18 0.177853 1 Zn px 136 -0.164892 2 S px
30 -0.139896 1 Zn dxx 3 0.133272 1 Zn s
129 0.114345 2 S px 24 0.106452 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449176D-01
MO Center= 1.1D+00, -3.4D-11, -2.1D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441060 2 S py 143 0.361410 2 S py
137 0.208012 2 S py 141 0.191364 2 S pz
144 0.156812 2 S pz 130 -0.150748 2 S py
16 0.113887 1 Zn py 31 -0.105208 1 Zn dxy
19 0.098320 1 Zn py 138 0.090254 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117921D-01
MO Center= -7.8D-01, 3.4D-11, -1.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489747 1 Zn pz 17 0.351061 1 Zn pz
20 0.294372 1 Zn pz 25 -0.212509 1 Zn py
141 -0.182920 2 S pz 144 -0.181509 2 S pz
16 -0.152415 1 Zn py 19 -0.127635 1 Zn py
138 -0.083881 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079458D-01
MO Center= -6.0D-01, -2.2D-11, -2.1D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522460 1 Zn py 16 0.331282 1 Zn py
19 0.277246 1 Zn py 143 -0.266568 2 S py
140 -0.238050 2 S py 26 0.226704 1 Zn pz
17 0.143671 1 Zn pz 20 0.120389 1 Zn pz
144 -0.115662 2 S pz 141 -0.103291 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362812D-01
MO Center= 1.2D-01, -8.7D-10, -8.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130792 1 Zn s 24 1.075221 1 Zn px
132 -0.843818 2 S s 8 0.408679 1 Zn s
125 -0.393484 2 S s 27 0.377496 1 Zn px
133 0.258156 2 S px 124 -0.239451 2 S s
142 0.149035 2 S px 139 0.120726 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232753D-01
MO Center= -2.2D+00, -3.9D-10, -3.5D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859454 1 Zn s 132 0.690456 2 S s
4 0.602902 1 Zn s 24 -0.584935 1 Zn px
142 -0.285800 2 S px 5 0.260090 1 Zn s
27 -0.242462 1 Zn px 133 -0.214623 2 S px
30 -0.171920 1 Zn dxx 125 0.152496 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592248D-02
MO Center= -4.0D-01, -3.5D-09, 7.6D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.936951 1 Zn pz 28 -0.404048 1 Zn py
17 -0.240556 1 Zn pz 26 -0.207105 1 Zn pz
135 0.198609 2 S pz 20 -0.195902 1 Zn pz
56 -0.138759 1 Zn dxz 16 0.103584 1 Zn py
25 0.089352 1 Zn py 134 -0.084905 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560869D-02
MO Center= -1.7D-01, 4.7D-09, 1.8D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.837932 1 Zn py 29 0.360518 1 Zn pz
16 -0.279871 1 Zn py 134 0.280306 2 S py
19 -0.226785 1 Zn py 25 -0.135686 1 Zn py
55 -0.123476 1 Zn dxy 135 0.121416 2 S pz
17 -0.120590 1 Zn pz 20 -0.097804 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456425D-02
MO Center= 2.1D+00, -1.8D-10, -1.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029457 1 Zn s 132 -2.667390 2 S s
24 1.794560 1 Zn px 142 0.957212 2 S px
133 -0.513404 2 S px 27 -0.327120 1 Zn px
8 -0.321440 1 Zn s 59 -0.291844 1 Zn dzz
54 -0.227399 1 Zn dxx 57 -0.223163 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880734D-02
MO Center= -7.0D-01, -1.6D-08, -3.6D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749362 2 S s 133 -2.304567 2 S px
24 -1.827673 1 Zn px 7 -1.640045 1 Zn s
27 1.121025 1 Zn px 59 -0.493527 1 Zn dzz
57 -0.401391 1 Zn dyy 8 -0.320936 1 Zn s
54 -0.276606 1 Zn dxx 51 -0.236479 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, 3.1D-08, 1.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862445 2 S py 143 -0.847432 2 S py
135 0.813190 2 S pz 28 -0.755926 1 Zn py
55 0.406566 1 Zn dxy 144 -0.370231 2 S pz
29 -0.329718 1 Zn pz 25 -0.321694 1 Zn py
140 -0.229450 2 S py 56 0.177314 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424882D-02
MO Center= 6.7D-01, -1.5D-08, 3.4D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030765 2 S pz 144 -0.993324 2 S pz
134 -0.885692 2 S py 29 -0.651502 1 Zn pz
26 -0.469259 1 Zn pz 143 0.432995 2 S py
56 0.365700 1 Zn dxz 28 0.284485 1 Zn py
25 0.204240 1 Zn py 17 0.187216 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179147D-02
MO Center= 3.9D-01, 1.0D-09, 1.3D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.041369 2 S s 8 -2.158849 1 Zn s
24 -1.443084 1 Zn px 27 -1.006248 1 Zn px
142 -0.802698 2 S px 133 -0.734795 2 S px
59 -0.694932 1 Zn dzz 125 -0.677701 2 S s
58 0.653063 1 Zn dyz 54 -0.608831 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892801D-02
MO Center= -6.7D-01, 1.3D-10, 4.0D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210027 1 Zn dyz 57 -0.647316 1 Zn dyy
59 0.647053 1 Zn dzz 155 0.120971 2 S dyz
52 -0.108618 1 Zn dyz 40 -0.105128 1 Zn dyz
34 -0.072781 1 Zn dyz 154 -0.064671 2 S dyy
156 0.064727 2 S dzz 51 0.058046 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834793D-02
MO Center= -2.7D-01, -5.1D-10, 1.6D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.867970 2 S s 8 -1.451535 1 Zn s
58 -1.112104 1 Zn dyz 57 -1.050189 1 Zn dyy
24 -0.905855 1 Zn px 7 0.731429 1 Zn s
54 -0.693147 1 Zn dxx 133 -0.631461 2 S px
125 -0.444784 2 S s 27 -0.425900 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439455D-02
MO Center= -1.2D+00, -2.8D-10, 2.0D-09, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073126 1 Zn s 132 -6.892267 2 S s
133 3.367361 2 S px 8 -2.654189 1 Zn s
24 2.170918 1 Zn px 59 -1.300995 1 Zn dzz
57 -1.239252 1 Zn dyy 54 -1.189866 1 Zn dxx
125 0.984900 2 S s 27 0.588568 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546245D-02
MO Center= -6.0D-01, -6.4D-10, -2.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892745 1 Zn dxy 56 0.820854 1 Zn dxz
28 0.584255 1 Zn py 143 -0.564653 2 S py
134 -0.318796 2 S py 16 0.258685 1 Zn py
29 0.253313 1 Zn pz 144 -0.244891 2 S pz
152 -0.245115 2 S dxy 25 -0.237384 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024460D-02
MO Center= -7.0D-01, 6.3D-10, -1.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708730 1 Zn dxz 55 -0.740848 1 Zn dxy
29 0.706501 1 Zn pz 26 -0.541878 1 Zn pz
144 -0.404257 2 S pz 17 0.375971 1 Zn pz
135 -0.374580 2 S pz 28 -0.306463 1 Zn py
20 0.296558 1 Zn pz 153 -0.263303 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.981848D-02
MO Center= -3.2D-01, -2.1D-10, -1.4D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127737 1 Zn py 26 0.923271 1 Zn pz
28 -0.895438 1 Zn py 55 0.853974 1 Zn dxy
16 -0.835085 1 Zn py 19 -0.672680 1 Zn py
29 -0.388644 1 Zn pz 56 0.370411 1 Zn dxz
17 -0.362316 1 Zn pz 134 -0.317651 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173747D-02
MO Center= -3.4D-01, 2.3D-10, -5.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040963 1 Zn pz 56 1.089298 1 Zn dxz
25 -0.885626 1 Zn py 29 -0.820187 1 Zn pz
17 -0.781184 1 Zn pz 20 -0.630415 1 Zn pz
144 -0.495951 2 S pz 55 -0.472723 1 Zn dxy
28 0.355860 1 Zn py 16 0.339016 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.812071D-02
MO Center= 4.0D-02, -2.5D-11, 7.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798839 2 S s 7 8.688003 1 Zn s
24 6.065621 1 Zn px 133 4.594462 2 S px
54 1.350424 1 Zn dxx 4 1.048110 1 Zn s
15 -1.023376 1 Zn px 18 -0.921644 1 Zn px
27 -0.840238 1 Zn px 5 0.716718 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212136D-01
MO Center= 1.1D+00, -9.6D-12, 3.0D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.917552 1 Zn s 132 -5.259738 2 S s
24 4.205483 1 Zn px 125 -3.738808 2 S s
142 3.193449 2 S px 57 -2.584783 1 Zn dyy
59 -2.592209 1 Zn dzz 4 -1.559666 1 Zn s
5 -1.546033 1 Zn s 8 -1.160554 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756100D-01
MO Center= -1.1D+00, -3.0D-09, -2.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109139 1 Zn s 54 -6.368867 1 Zn dxx
132 4.715363 2 S s 57 -3.893928 1 Zn dyy
59 -3.909687 1 Zn dzz 24 -2.937927 1 Zn px
8 -2.567690 1 Zn s 142 -2.492001 2 S px
5 -2.075105 1 Zn s 125 2.041109 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862475D-01
MO Center= 1.4D+00, 3.9D-09, 1.7D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834705 2 S py 134 -2.269842 2 S py
144 1.230918 2 S pz 135 -0.985527 2 S pz
140 -0.983728 2 S py 28 0.509132 1 Zn py
141 -0.427164 2 S pz 29 0.221101 1 Zn pz
152 0.208368 2 S dxy 49 -0.184442 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110504D-01
MO Center= 1.5D+00, -1.1D-09, 2.5D-09, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695455 2 S pz 135 -2.107901 2 S pz
143 -1.170547 2 S py 134 0.915486 2 S py
141 -0.909367 2 S pz 29 0.446609 1 Zn pz
140 0.394909 2 S py 153 0.327467 2 S dxz
28 -0.193934 1 Zn py 50 -0.154967 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220230D-01
MO Center= 4.5D-01, 1.7D-11, -1.5D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152774 1 Zn s 132 -8.167938 2 S s
133 4.232198 2 S px 24 3.925964 1 Zn px
57 -2.611803 1 Zn dyy 59 -2.593033 1 Zn dzz
142 -1.820634 2 S px 125 1.408514 2 S s
8 -1.193360 1 Zn s 139 0.914595 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766968D-01
MO Center= 1.3D+00, 1.0D-11, 1.5D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075474 2 S dyz 154 -0.574818 2 S dyy
156 0.574815 2 S dzz 58 -0.321498 1 Zn dyz
149 0.206311 2 S dyz 57 0.171895 1 Zn dyy
59 -0.171771 1 Zn dzz 148 -0.110273 2 S dyy
150 0.110267 2 S dzz 84 0.101061 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892495D-01
MO Center= 1.3D+00, -1.1D-11, -1.2D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156243 2 S s 155 1.124722 2 S dyz
156 -0.871298 2 S dzz 124 -0.540676 2 S s
132 -0.456354 2 S s 151 -0.412848 2 S dxx
54 -0.380745 1 Zn dxx 58 -0.323575 1 Zn dyz
24 -0.304984 1 Zn px 149 0.211249 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999367D-01
MO Center= 1.2D+00, 1.0D-10, -6.9D-11, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417507 2 S s 132 -2.699621 2 S s
124 -2.189401 2 S s 7 2.149309 1 Zn s
151 -1.874833 2 S dxx 54 -1.842621 1 Zn dxx
154 -1.449207 2 S dyy 156 -1.221656 2 S dzz
24 -0.979969 1 Zn px 59 -0.808011 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203332D-01
MO Center= 7.9D-01, -1.5D-10, -6.5D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611272 1 Zn dxy 152 1.316114 2 S dxy
143 -1.086966 2 S py 49 -0.846292 1 Zn dxy
56 0.698989 1 Zn dxz 153 0.570949 2 S dxz
144 -0.471483 2 S pz 31 0.443553 1 Zn dxy
50 -0.367137 1 Zn dxz 146 0.266968 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314892D-01
MO Center= 7.7D-01, 1.7D-10, -3.8D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677722 1 Zn dxz 144 -1.267467 2 S pz
153 1.273249 2 S dxz 50 -0.877297 1 Zn dxz
55 -0.727810 1 Zn dxy 143 0.549890 2 S py
152 -0.552345 2 S dxy 32 0.454918 1 Zn dxz
49 0.380573 1 Zn dxy 135 0.335971 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827330D-01
MO Center= -1.4D-01, 4.5D-13, -9.9D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.913393 2 S s 7 -2.867798 1 Zn s
4 2.601517 1 Zn s 5 2.456784 1 Zn s
57 2.188015 1 Zn dyy 142 -2.081669 2 S px
52 -1.564095 1 Zn dyz 59 1.360428 1 Zn dzz
24 -1.330990 1 Zn px 124 -1.195212 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899084D-01
MO Center= -7.6D-01, 1.5D-11, 3.0D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876204 1 Zn dyz 58 -1.070713 1 Zn dyz
51 -1.002929 1 Zn dyy 53 1.002858 1 Zn dzz
34 -0.960289 1 Zn dyz 57 0.572471 1 Zn dyy
59 -0.572191 1 Zn dzz 33 0.513258 1 Zn dyy
35 -0.513355 1 Zn dzz 40 0.489122 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, -1.2D-11, -1.7D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938826 2 S s 7 -3.535362 1 Zn s
4 3.212351 1 Zn s 5 2.905856 1 Zn s
142 -2.592833 2 S px 59 2.480609 1 Zn dzz
57 1.808828 1 Zn dyy 24 -1.616900 1 Zn px
124 -1.467530 2 S s 132 1.470586 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623629D-01
MO Center= -4.3D-01, -2.3D-11, -1.1D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551976 1 Zn dxy 55 -1.355365 1 Zn dxy
31 -1.234722 1 Zn dxy 50 1.107087 1 Zn dxz
152 0.779082 2 S dxy 37 0.631612 1 Zn dxy
56 -0.587975 1 Zn dxz 32 -0.535640 1 Zn dxz
153 0.337981 2 S dxz 134 0.315266 2 S py
Vector 58 Occ=0.000000D+00 E= 5.728370D-01
MO Center= -4.0D-01, 2.8D-11, -6.6D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.534636 1 Zn dxz 56 -1.351167 1 Zn dxz
32 -1.211360 1 Zn dxz 49 -1.099574 1 Zn dxy
153 0.780273 2 S dxz 38 0.615059 1 Zn dxz
55 0.586166 1 Zn dxy 31 0.525513 1 Zn dxy
135 0.367469 2 S pz 152 -0.338494 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.223203D-01
MO Center= -7.2D-01, 1.8D-11, 8.8D-12, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.647221 1 Zn s 7 -9.615835 1 Zn s
4 9.024512 1 Zn s 54 7.839647 1 Zn dxx
57 7.223510 1 Zn dyy 59 7.249910 1 Zn dzz
125 -3.235956 2 S s 3 3.092458 1 Zn s
6 1.902300 1 Zn s 33 -1.892935 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.482556D-01
MO Center= -5.3D-01, -6.1D-12, -1.9D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.248463 1 Zn s 132 -5.377287 2 S s
24 3.577653 1 Zn px 133 2.835508 2 S px
125 2.778593 2 S s 48 -2.761328 1 Zn dxx
15 -2.393399 1 Zn px 18 -1.855819 1 Zn px
142 -1.600311 2 S px 80 1.460158 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.698454D-01
MO Center= -7.7D-01, -9.3D-12, -3.8D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.365401 1 Zn fxxy 16 1.318975 1 Zn py
86 -1.243222 1 Zn fyyy 88 -1.242675 1 Zn fyzz
25 -1.067965 1 Zn py 19 0.808610 1 Zn py
13 0.713445 1 Zn py 82 -0.592544 1 Zn fxxz
17 0.572457 1 Zn pz 87 -0.541306 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.734806D-01
MO Center= -7.7D-01, 7.6D-12, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.369842 1 Zn fxxz 17 1.323342 1 Zn pz
87 -1.243096 1 Zn fyyz 89 -1.242353 1 Zn fzzz
26 -1.071689 1 Zn pz 20 0.812111 1 Zn pz
14 0.713980 1 Zn pz 81 0.594473 1 Zn fxxy
16 -0.574261 1 Zn py 86 0.539519 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.319391D-01
MO Center= -4.8D-01, 7.4D-13, 4.8D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.015575 1 Zn dxx 4 2.627710 1 Zn s
5 2.361706 1 Zn s 132 -1.951876 2 S s
57 1.530367 1 Zn dyy 59 1.531238 1 Zn dzz
83 -1.165959 1 Zn fxyy 85 -1.164900 1 Zn fxzz
7 -1.039753 1 Zn s 3 0.980284 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.290079D+00
MO Center= 1.3D+00, 3.3D-11, -2.2D-10, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.086108 2 S s 151 -3.827414 2 S dxx
154 -3.654469 2 S dyy 156 -3.661863 2 S dzz
132 -1.830757 2 S s 123 -1.591955 2 S s
142 -1.060067 2 S px 124 1.047897 2 S s
4 1.028102 1 Zn s 54 -1.007595 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369042D+00
MO Center= -7.5D-01, 9.5D-14, 8.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.950625 1 Zn fyyz 88 1.550480 1 Zn fyzz
89 -0.626326 1 Zn fzzz 86 -0.520049 1 Zn fyyy
77 -0.160578 1 Zn fyyz 78 -0.128442 1 Zn fyzz
82 -0.078976 1 Zn fxxz 17 -0.057210 1 Zn pz
67 0.055041 1 Zn fyyz 20 0.053178 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 1.369044D+00
MO Center= -7.5D-01, -1.5D-13, 2.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.906799 1 Zn fyzz 87 -1.544798 1 Zn fyyz
86 -0.670049 1 Zn fyyy 89 0.526450 1 Zn fzzz
78 -0.158864 1 Zn fyzz 77 0.128245 1 Zn fyyz
19 0.065138 1 Zn py 81 0.062475 1 Zn fxxy
68 0.053904 1 Zn fyzz 76 0.053373 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.370464D+00
MO Center= -7.1D-01, -1.4D-15, 3.8D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.766855 1 Zn fxyz 83 -1.463567 1 Zn fxyy
85 1.463566 1 Zn fxzz 74 -0.226895 1 Zn fxyz
149 -0.130169 2 S dyz 73 0.120015 1 Zn fxyy
75 -0.120022 1 Zn fxzz 64 0.077757 1 Zn fxyz
148 0.068964 2 S dyy 150 -0.068731 2 S dzz
Vector 68 Occ=0.000000D+00 E= 1.370467D+00
MO Center= -7.1D-01, -1.2D-12, -2.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.925772 1 Zn fxyz 83 1.381697 1 Zn fxyy
85 -1.383899 1 Zn fxzz 125 -0.269748 2 S s
74 -0.239931 1 Zn fxyz 149 -0.138659 2 S dyz
73 -0.114094 1 Zn fxyy 75 0.112702 1 Zn fxzz
156 0.109140 2 S dzz 151 0.100696 2 S dxx
Vector 69 Occ=0.000000D+00 E= 1.384258D+00
MO Center= 8.2D-02, -9.5D-11, 2.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.747320 1 Zn fxxz 144 -0.967493 2 S pz
141 0.940442 2 S pz 138 -0.917556 2 S pz
81 -0.758757 1 Zn fxxy 89 -0.562438 1 Zn fzzz
135 0.533179 2 S pz 87 -0.516607 1 Zn fyyz
143 0.419969 2 S py 140 -0.408228 2 S py
Vector 70 Occ=0.000000D+00 E= 1.389202D+00
MO Center= 1.3D-02, 7.3D-11, 3.2D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.801820 1 Zn fxxy 143 -0.891244 2 S py
137 -0.867899 2 S py 140 0.858246 2 S py
82 0.781861 1 Zn fxxz 88 -0.593012 1 Zn fyzz
86 -0.554883 1 Zn fyyy 134 0.492536 2 S py
144 -0.386853 2 S pz 138 -0.376715 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.510246D+00
MO Center= 3.3D-01, 4.1D-13, -8.3D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.408311 1 Zn s 5 5.831048 1 Zn s
7 -3.466416 1 Zn s 57 3.483462 1 Zn dyy
59 3.480383 1 Zn dzz 3 3.420028 1 Zn s
54 3.174204 1 Zn dxx 48 2.777141 1 Zn dxx
51 2.430988 1 Zn dyy 53 2.433995 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.587155D+00
MO Center= 8.9D-01, -6.2D-11, 1.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.607313 2 S pz 138 -1.382568 2 S pz
82 -1.347264 1 Zn fxxz 144 -1.181975 2 S pz
140 -0.698081 2 S py 135 0.688581 2 S pz
137 0.600482 2 S py 81 0.585137 1 Zn fxxy
143 0.513346 2 S py 87 0.383848 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.599527D+00
MO Center= 9.4D-01, 5.1D-11, 2.2D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.623886 2 S py 137 -1.422279 2 S py
81 -1.282525 1 Zn fxxy 143 -1.186214 2 S py
141 0.705283 2 S pz 134 0.696400 2 S py
138 -0.617710 2 S pz 82 -0.557026 1 Zn fxxz
144 -0.515199 2 S pz 86 0.368105 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.618225D+00
MO Center= -3.9D-01, 3.3D-13, 5.1D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.554706 1 Zn s 5 10.189983 1 Zn s
7 -6.864022 1 Zn s 54 6.697787 1 Zn dxx
57 6.424097 1 Zn dyy 59 6.417759 1 Zn dzz
3 6.186170 1 Zn s 48 4.809525 1 Zn dxx
51 4.713502 1 Zn dyy 53 4.716207 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.891992D+00
MO Center= 5.4D-01, -9.4D-13, 5.3D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.166772 2 S px 48 1.678222 1 Zn dxx
83 -1.566657 1 Zn fxyy 85 -1.563269 1 Zn fxzz
4 1.526701 1 Zn s 151 -1.163214 2 S dxx
136 -1.119319 2 S px 15 0.989534 1 Zn px
3 0.847946 1 Zn s 124 0.811911 2 S s
Vector 76 Occ=0.000000D+00 E= 1.967176D+00
MO Center= 1.4D+00, 5.5D-12, -4.8D-12, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401364 2 S dyz 155 -0.862198 2 S dyz
150 -0.722247 2 S dzz 148 0.587558 2 S dyy
154 -0.492248 2 S dyy 84 0.344691 1 Zn fxyz
156 0.313617 2 S dzz 125 0.217455 2 S s
85 -0.198102 1 Zn fxzz 124 0.152923 2 S s
Vector 77 Occ=0.000000D+00 E= 1.983234D+00
MO Center= 1.4D+00, -7.1D-14, -2.2D-13, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.310047 2 S dyz 155 -0.808794 2 S dyz
148 -0.700792 2 S dyy 150 0.700832 2 S dzz
154 0.432626 2 S dyy 156 -0.432707 2 S dzz
84 0.319099 1 Zn fxyz 83 -0.170748 1 Zn fxyy
85 0.170652 1 Zn fxzz 58 0.089299 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.089668D+00
MO Center= 1.3D+00, -1.4D-13, -7.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731278 2 S dxz 153 -1.450819 2 S dxz
146 -0.751530 2 S dxy 82 -0.685867 1 Zn fxxz
152 0.629785 2 S dxy 50 -0.618925 1 Zn dxz
38 -0.593708 1 Zn dxz 32 0.548551 1 Zn dxz
81 0.297716 1 Zn fxxy 87 0.285578 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.105817D+00
MO Center= 1.2D+00, 7.2D-13, -1.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712967 2 S dxy 152 -1.441306 2 S dxy
37 -0.987336 1 Zn dxy 31 0.878353 1 Zn dxy
49 -0.816394 1 Zn dxy 147 0.743592 2 S dxz
81 -0.668877 1 Zn fxxy 153 -0.625664 2 S dxz
38 -0.428421 1 Zn dxz 32 0.381141 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.110962D+00
MO Center= -7.5D-01, -9.6D-13, 1.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.358429 1 Zn dyz 34 -2.805162 1 Zn dyz
41 -1.720627 1 Zn dzz 39 1.669930 1 Zn dyy
52 1.645604 1 Zn dyz 35 1.434367 1 Zn dzz
33 -1.397637 1 Zn dyy 109 1.100033 1 Zn gxxyz
116 1.101160 1 Zn gyyyz 118 1.101715 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.110981D+00
MO Center= -7.5D-01, 9.4D-13, 3.9D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.391042 1 Zn dyz 34 -2.832499 1 Zn dyz
39 -1.680456 1 Zn dyy 41 1.678535 1 Zn dzz
52 1.662047 1 Zn dyz 33 1.403559 1 Zn dyy
35 -1.402175 1 Zn dzz 109 1.110672 1 Zn gxxyz
116 1.112174 1 Zn gyyyz 118 1.112159 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.155491D+00
MO Center= -6.8D-01, -1.4D-12, -6.5D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.379440 1 Zn dxy 31 -3.680022 1 Zn dxy
49 2.282181 1 Zn dxy 38 1.899453 1 Zn dxz
32 -1.596101 1 Zn dxz 106 1.426057 1 Zn gxxxy
111 1.428085 1 Zn gxyyy 113 1.428541 1 Zn gxyzz
43 -1.322291 1 Zn dxy 50 0.989828 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.160133D+00
MO Center= -7.4D-01, 1.4D-12, -3.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.449751 1 Zn dxz 32 -3.744696 1 Zn dxz
50 2.352085 1 Zn dxz 37 -1.929944 1 Zn dxy
31 1.624148 1 Zn dxy 107 1.446364 1 Zn gxxxz
112 1.451640 1 Zn gxyyz 114 1.452110 1 Zn gxzzz
44 -1.343661 1 Zn dxz 49 -1.020143 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.227449D+00
MO Center= -4.8D-01, -2.6D-14, -1.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.880576 1 Zn dxx 132 2.571026 2 S s
7 -2.446705 1 Zn s 36 2.291032 1 Zn dxx
139 2.056109 2 S px 4 -2.014269 1 Zn s
30 -1.827469 1 Zn dxx 24 -1.780246 1 Zn px
15 1.642974 1 Zn px 125 -1.608391 2 S s
Vector 85 Occ=0.000000D+00 E= 2.385892D+00
MO Center= 6.0D-01, 1.5D-12, -1.7D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.338858 2 S s 7 2.287201 1 Zn s
132 -1.875747 2 S s 36 -1.745101 1 Zn dxx
30 1.727025 1 Zn dxx 4 -1.678599 1 Zn s
139 1.212838 2 S px 124 1.196741 2 S s
24 1.177044 1 Zn px 151 -1.082725 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.598310D+00
MO Center= 1.4D+00, 3.6D-12, 1.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.696705 2 S s 125 7.396474 2 S s
151 -3.482626 2 S dxx 154 -3.417417 2 S dyy
156 -3.427819 2 S dzz 123 -3.020688 2 S s
148 -2.822316 2 S dyy 145 -2.803953 2 S dxx
150 -2.805847 2 S dzz 7 1.463615 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772697D+00
MO Center= -7.6D-01, -6.5D-13, -3.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351965 1 Zn fxxy 76 1.322364 1 Zn fyyy
78 1.321930 1 Zn fyzz 13 -1.174764 1 Zn py
81 -0.801743 1 Zn fxxy 86 -0.805189 1 Zn fyyy
88 -0.805084 1 Zn fyzz 72 0.586842 1 Zn fxxz
77 0.574845 1 Zn fyyz 79 0.573646 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.773642D+00
MO Center= -7.6D-01, 1.9D-13, -7.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353205 1 Zn fxxz 77 1.322955 1 Zn fyyz
79 1.322650 1 Zn fzzz 14 -1.175728 1 Zn pz
82 -0.801375 1 Zn fxxz 87 -0.805035 1 Zn fyyz
89 -0.804920 1 Zn fzzz 71 -0.587380 1 Zn fxxy
76 -0.574371 1 Zn fyyy 78 -0.573492 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.895877D+00
MO Center= -6.4D-01, 2.1D-13, 1.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.542879 1 Zn fxyy 75 1.543611 1 Zn fxzz
70 1.363255 1 Zn fxxx 12 -1.277598 1 Zn px
4 1.197306 1 Zn s 80 -1.030375 1 Zn fxxx
7 -0.965709 1 Zn s 124 0.950596 2 S s
83 -0.829331 1 Zn fxyy 85 -0.828715 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.163863D+00
MO Center= -8.2D-01, 5.6D-13, 1.1D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.421824 1 Zn s 3 14.471696 1 Zn s
48 11.083589 1 Zn dxx 51 10.986753 1 Zn dyy
53 10.990430 1 Zn dzz 6 -10.693914 1 Zn s
5 9.038948 1 Zn s 57 5.914551 1 Zn dyy
59 5.911575 1 Zn dzz 54 5.872108 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.700067D+00
MO Center= -7.5D-01, 4.8D-16, -4.8D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.819324 1 Zn fyyz 87 -1.524989 1 Zn fyyz
79 -0.938480 1 Zn fzzz 89 0.511627 1 Zn fzzz
78 -0.346894 1 Zn fyzz 88 0.187088 1 Zn fyzz
67 0.146414 1 Zn fyyz 76 0.116689 1 Zn fyyy
86 -0.064160 1 Zn fyyy 69 -0.048862 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700068D+00
MO Center= -7.5D-01, -8.8D-17, -1.0D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.818018 1 Zn fyzz 88 -1.523533 1 Zn fyzz
76 -0.939786 1 Zn fyyy 86 0.513084 1 Zn fyyy
77 0.348687 1 Zn fyyz 87 -0.189089 1 Zn fyyz
68 0.146409 1 Zn fyzz 79 -0.114896 1 Zn fzzz
89 0.062159 1 Zn fzzz 66 -0.048867 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704399D+00
MO Center= -7.5D-01, 1.4D-14, -1.4D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.470255 1 Zn fxyz 84 -1.891805 1 Zn fxyz
73 1.542188 1 Zn fxyy 75 -1.539018 1 Zn fxzz
83 -0.842057 1 Zn fxyy 85 0.837655 1 Zn fxzz
64 0.180225 1 Zn fxyz 63 0.080056 1 Zn fxyy
65 -0.079964 1 Zn fxzz 155 0.061493 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704440D+00
MO Center= -7.5D-01, -1.1D-15, -3.5D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.081211 1 Zn fxyz 73 -1.735171 1 Zn fxyy
75 1.735089 1 Zn fxzz 84 -1.679798 1 Zn fxyz
83 0.946003 1 Zn fxyy 85 -0.945890 1 Zn fxzz
64 0.160021 1 Zn fxyz 63 -0.090114 1 Zn fxyy
65 0.090112 1 Zn fxzz 155 0.054828 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772678D+00
MO Center= -7.3D-01, -2.8D-15, -2.8D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.713584 1 Zn fxxy 81 -1.562762 1 Zn fxxy
72 1.176979 1 Zn fxxz 76 -0.688825 1 Zn fyyy
78 -0.691822 1 Zn fyzz 82 -0.677818 1 Zn fxxz
86 0.447754 1 Zn fyyy 88 0.449386 1 Zn fyzz
79 -0.301162 1 Zn fzzz 77 -0.292883 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.773361D+00
MO Center= -7.3D-01, 2.1D-15, -2.3D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713334 1 Zn fxxz 82 -1.561804 1 Zn fxxz
71 -1.176870 1 Zn fxxy 77 -0.687596 1 Zn fyyz
79 -0.690495 1 Zn fzzz 81 0.677418 1 Zn fxxy
87 0.447032 1 Zn fyyz 89 0.448613 1 Zn fzzz
78 0.305363 1 Zn fyzz 76 0.297117 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.984129D+00
MO Center= -6.7D-01, -7.9D-15, -5.0D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.720959 1 Zn fxyy 75 1.724454 1 Zn fxzz
83 -1.610329 1 Zn fxyy 85 -1.612319 1 Zn fxzz
48 1.401686 1 Zn dxx 70 -1.402935 1 Zn fxxx
125 -1.273531 2 S s 139 0.923573 2 S px
15 0.785042 1 Zn px 80 0.760280 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.008757D+00
MO Center= -7.5D-01, 1.1D-13, 2.3D-13, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.697019 1 Zn dyz 40 -2.711291 1 Zn dyz
109 -2.391535 1 Zn gxxyz 116 -2.390220 1 Zn gyyyz
118 -2.390291 1 Zn gyzzz 33 -1.857733 1 Zn dyy
35 1.856955 1 Zn dzz 39 1.362622 1 Zn dyy
41 -1.361627 1 Zn dzz 108 1.202021 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.008779D+00
MO Center= -7.5D-01, -7.5D-14, 1.4D-13, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.714621 1 Zn dyz 40 -2.724197 1 Zn dyz
109 -2.402978 1 Zn gxxyz 116 -2.402618 1 Zn gyyyz
118 -2.400648 1 Zn gyzzz 35 -1.862145 1 Zn dzz
33 1.834811 1 Zn dyy 41 1.372294 1 Zn dzz
39 -1.338949 1 Zn dyy 110 1.213233 1 Zn gxxzz
Vector 100 Occ=0.000000D+00 E= 6.039441D+00
MO Center= -7.6D-01, 1.2D-13, 4.5D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.923917 1 Zn dxy 37 -3.641222 1 Zn dxy
111 -3.163930 1 Zn gxyyy 113 -3.163750 1 Zn gxyzz
106 -3.129015 1 Zn gxxxy 32 2.136139 1 Zn dxz
38 -1.579669 1 Zn dxz 43 1.525146 1 Zn dxy
112 -1.372975 1 Zn gxyyz 114 -1.372455 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040733D+00
MO Center= -7.6D-01, -1.4D-13, 3.5D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.926633 1 Zn dxz 38 -3.644699 1 Zn dxz
112 -3.165046 1 Zn gxyyz 114 -3.164879 1 Zn gxzzz
107 -3.129826 1 Zn gxxxz 31 -2.137316 1 Zn dxy
37 1.581176 1 Zn dxy 44 1.526489 1 Zn dxz
111 1.373148 1 Zn gxyyy 113 1.372695 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119952D+00
MO Center= -8.0D-01, -4.5D-15, 1.9D-14, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.282353 1 Zn dxx 36 -2.489934 1 Zn dxx
105 -2.048633 1 Zn gxxxx 117 2.016993 1 Zn gyyzz
33 -1.681341 1 Zn dyy 35 -1.664472 1 Zn dzz
7 1.639029 1 Zn s 132 -1.562870 2 S s
39 1.261754 1 Zn dyy 41 1.249148 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.110961D+00
MO Center= -7.5D-01, -1.8D-15, 1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.528350 1 Zn gxxyz 108 2.520932 1 Zn gxxyy
110 -2.386567 1 Zn gxxzz 116 -1.066392 1 Zn gyyyz
94 -0.874073 1 Zn gxxyz 118 -0.776078 1 Zn gyzzz
115 -0.422729 1 Zn gyyyy 93 -0.407999 1 Zn gxxyy
119 0.395053 1 Zn gzzzz 95 0.367913 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.110981D+00
MO Center= -7.5D-01, 1.8D-15, -5.8D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.908691 1 Zn gxxyz 108 -2.771286 1 Zn gxxyy
110 2.759353 1 Zn gxxzz 118 -0.831519 1 Zn gyzzz
116 -0.804425 1 Zn gyyyz 94 -0.776098 1 Zn gxxyz
115 0.495804 1 Zn gyyyy 95 -0.438607 1 Zn gxxzz
93 0.435823 1 Zn gxxyy 119 -0.425804 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.111887D+00
MO Center= -7.5D-01, -1.5D-15, 6.8D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.509963 1 Zn gxyyz 113 -2.343830 1 Zn gxyzz
114 -2.098810 1 Zn gxzzz 97 -1.029315 1 Zn gxyyz
111 0.952915 1 Zn gxyyy 98 0.370278 1 Zn gxyzz
99 0.331700 1 Zn gxzzz 106 -0.175691 1 Zn gxxxy
96 -0.150925 1 Zn gxyyy 107 -0.072862 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.111890D+00
MO Center= -7.5D-01, 3.3D-16, -1.6D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.420421 1 Zn gxyzz 112 2.574376 1 Zn gxyyz
111 -2.193450 1 Zn gxyyy 98 -1.014969 1 Zn gxyzz
114 -0.723988 1 Zn gxzzz 97 -0.407195 1 Zn gxyyz
96 0.346853 1 Zn gxyyy 107 -0.137279 1 Zn gxxxz
99 0.114264 1 Zn gxzzz 106 0.054554 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.113845D+00
MO Center= -7.5D-01, 6.2D-16, 4.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.988840 1 Zn gyyzz 119 -0.784459 1 Zn gzzzz
115 -0.747199 1 Zn gyyyy 102 -0.730522 1 Zn gyyzz
4 -0.529545 1 Zn s 109 0.254625 1 Zn gxxyz
110 0.203586 1 Zn gxxzz 48 -0.201510 1 Zn dxx
51 -0.200295 1 Zn dyy 53 -0.200674 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.113881D+00
MO Center= -7.5D-01, -3.4D-17, 9.9D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.299041 1 Zn gyzzz 116 3.221909 1 Zn gyyyz
103 0.521053 1 Zn gyzzz 101 -0.509191 1 Zn gyyyz
109 0.226407 1 Zn gxxyz 108 0.123205 1 Zn gxxyy
110 -0.116397 1 Zn gxxzz 94 -0.036000 1 Zn gxxyz
115 -0.025043 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.116056D+00
MO Center= -7.5D-01, 1.7D-15, 7.2D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.226747 1 Zn gxxxy 113 -2.493240 1 Zn gxyzz
111 -2.326262 1 Zn gxyyy 107 1.399545 1 Zn gxxxz
114 -1.144475 1 Zn gxzzz 112 -0.674902 1 Zn gxyyz
91 -0.503379 1 Zn gxxxy 98 0.399554 1 Zn gxyzz
96 0.373120 1 Zn gxyyy 92 -0.218332 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117430D+00
MO Center= -7.5D-01, -1.7D-15, 3.5D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.228476 1 Zn gxxxz 114 -2.402221 1 Zn gxzzz
112 -2.271373 1 Zn gxyyz 106 -1.400324 1 Zn gxxxy
113 1.300881 1 Zn gxyzz 111 0.936711 1 Zn gxyyy
92 -0.503737 1 Zn gxxxz 99 0.385053 1 Zn gxzzz
97 0.364332 1 Zn gxyyz 91 0.218492 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.141828D+00
MO Center= -7.5D-01, -2.3D-15, 1.9D-14, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.282110 1 Zn gxxzz 108 3.149498 1 Zn gxxyy
105 -1.206553 1 Zn gxxxx 117 -0.801894 1 Zn gyyzz
95 -0.534575 1 Zn gxxzz 93 -0.513390 1 Zn gxxyy
119 -0.415791 1 Zn gzzzz 48 -0.399450 1 Zn dxx
115 -0.392728 1 Zn gyyyy 3 0.303660 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.853547D+00
MO Center= -7.8D-01, 1.1D-13, 4.0D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.763776 1 Zn s 3 26.585279 1 Zn s
6 -24.040629 1 Zn s 48 19.584037 1 Zn dxx
51 19.440890 1 Zn dyy 53 19.444770 1 Zn dzz
108 -17.281691 1 Zn gxxyy 110 -17.273196 1 Zn gxxzz
117 -17.271976 1 Zn gyyzz 39 -11.731375 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.210040D+01
MO Center= 1.4D+00, 3.2D-13, 9.1D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.039343 2 S s 125 3.349471 2 S s
122 -3.192291 2 S s 145 -2.354490 2 S dxx
148 -2.352426 2 S dyy 150 -2.346999 2 S dzz
123 1.839344 2 S s 154 -1.665399 2 S dyy
156 -1.667861 2 S dzz 151 -1.631478 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553549D+01
MO Center= -7.9D-01, -3.2D-13, -5.3D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.278743 1 Zn pz 23 11.288513 1 Zn pz
72 -9.180426 1 Zn fxxz 77 -9.162574 1 Zn fyyz
79 -9.162767 1 Zn fzzz 17 6.851488 1 Zn pz
82 -6.003956 1 Zn fxxz 87 -6.010885 1 Zn fyyz
89 -6.010817 1 Zn fzzz 13 -5.660730 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553566D+01
MO Center= -7.9D-01, 2.5D-13, -3.7D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.270623 1 Zn py 22 11.281785 1 Zn py
71 -9.174059 1 Zn fxxy 76 -9.157428 1 Zn fyyy
78 -9.157608 1 Zn fyzz 16 6.847221 1 Zn py
81 -6.000480 1 Zn fxxy 86 -6.007050 1 Zn fyyy
88 -6.006985 1 Zn fyzz 14 5.657148 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, 3.0D-13, 5.7D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.146076 1 Zn gxxyz 116 2.145497 1 Zn gyyyz
118 2.145490 1 Zn gyzzz 40 1.989107 1 Zn dyz
94 -1.426935 1 Zn gxxyz 101 -1.424941 1 Zn gyyyz
103 -1.424931 1 Zn gyzzz 34 -1.002446 1 Zn dyz
108 -0.973504 1 Zn gxxyy 110 0.970306 1 Zn gxxzz
Vector 117 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, -2.0D-13, 4.3D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.943723 1 Zn gxxyz 116 1.943405 1 Zn gyyyz
118 1.942981 1 Zn gyzzz 40 1.801548 1 Zn dyz
94 -1.292389 1 Zn gxxyz 101 -1.290905 1 Zn gyyyz
103 -1.290245 1 Zn gyzzz 110 -1.092157 1 Zn gxxzz
119 -1.081799 1 Zn gzzzz 115 1.063622 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560446D+01
MO Center= -7.3D-01, -1.6D-13, -3.1D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.335937 1 Zn px 21 12.237611 1 Zn px
73 -10.051374 1 Zn fxyy 75 -10.052529 1 Zn fxzz
70 -9.857237 1 Zn fxxx 15 7.370755 1 Zn px
80 -6.446597 1 Zn fxxx 83 -6.410159 1 Zn fxyy
85 -6.409759 1 Zn fxzz 18 5.044234 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, 1.3D-12, 6.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.587159 1 Zn gxxxy 111 2.585905 1 Zn gxyyy
113 2.585793 1 Zn gxyzz 37 2.435192 1 Zn dxy
91 -1.701972 1 Zn gxxxy 96 -1.706642 1 Zn gxyyy
98 -1.706485 1 Zn gxyzz 107 1.315421 1 Zn gxxxz
112 1.315039 1 Zn gxyyz 114 1.314655 1 Zn gxzzz
Vector 120 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, -1.2D-12, 2.3D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.589649 1 Zn gxxxz 112 2.588202 1 Zn gxyyz
114 2.588090 1 Zn gxzzz 38 2.437089 1 Zn dxz
92 -1.702893 1 Zn gxxxz 97 -1.707604 1 Zn gxyyz
99 -1.707446 1 Zn gxzzz 106 -1.316325 1 Zn gxxxy
111 -1.315662 1 Zn gxyyy 113 -1.315275 1 Zn gxyzz
Vector 121 Occ=0.000000D+00 E= 1.565767D+01
MO Center= -7.1D-01, -5.5D-14, -3.9D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.744333 1 Zn gxxxx 36 1.649101 1 Zn dxx
117 -1.607726 1 Zn gyyzz 102 1.105208 1 Zn gyyzz
90 -1.098074 1 Zn gxxxx 108 0.940883 1 Zn gxxyy
110 0.940024 1 Zn gxxzz 30 -0.930659 1 Zn dxx
39 -0.829640 1 Zn dyy 41 -0.830065 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, 2.9D-18, 1.2D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.508029 1 Zn fyyz 77 -1.434016 1 Zn fyyz
69 -0.833115 1 Zn fzzz 68 -0.719000 1 Zn fyzz
87 0.579408 1 Zn fyyz 79 0.473697 1 Zn fzzz
78 0.406910 1 Zn fyzz 66 0.245334 1 Zn fyyy
89 -0.195340 1 Zn fzzz 88 -0.168555 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, -5.8D-16, 8.0D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.503726 1 Zn fyzz 78 -1.427881 1 Zn fyzz
66 -0.837421 1 Zn fyyy 67 0.727451 1 Zn fyyz
88 0.580559 1 Zn fyzz 76 0.479834 1 Zn fyyy
77 -0.418988 1 Zn fyyz 69 -0.236884 1 Zn fzzz
86 -0.194189 1 Zn fyyy 87 0.166277 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, -1.7D-15, 1.4D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.284318 1 Zn fxyz 74 -1.877315 1 Zn fxyz
63 1.358895 1 Zn fxyy 65 -1.352569 1 Zn fxzz
73 -0.777605 1 Zn fxyy 75 0.772266 1 Zn fxzz
84 0.765705 1 Zn fxyz 83 0.316996 1 Zn fxyy
85 -0.315153 1 Zn fxzz 108 -0.076705 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, 1.6D-15, 6.9D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.711610 1 Zn fxyz 63 -1.642422 1 Zn fxyy
65 1.642033 1 Zn fxzz 74 -1.549960 1 Zn fxyz
73 0.938842 1 Zn fxyy 75 -0.938556 1 Zn fxzz
84 0.632192 1 Zn fxyz 83 -0.382943 1 Zn fxyy
85 0.382802 1 Zn fxzz 116 -0.025282 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575950D+01
MO Center= -7.7D-01, 2.6D-14, -1.3D-13, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.596634 1 Zn gyyzz 108 7.533753 1 Zn gxxyy
110 7.529034 1 Zn gxxzz 6 7.048108 1 Zn s
4 -4.399285 1 Zn s 33 -4.011165 1 Zn dyy
35 -4.008643 1 Zn dzz 30 -3.974968 1 Zn dxx
115 3.800921 1 Zn gyyyy 119 3.796350 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577568D+01
MO Center= -7.6D-01, 4.0D-14, 1.6D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473707 1 Zn fxxy 71 -1.278213 1 Zn fxxy
62 1.073313 1 Zn fxxz 81 0.715718 1 Zn fxxy
68 -0.614603 1 Zn fyzz 66 -0.606064 1 Zn fyyy
72 -0.554605 1 Zn fxxz 78 0.520408 1 Zn fyzz
76 0.515537 1 Zn fyyy 82 0.310532 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577625D+01
MO Center= -7.6D-01, -4.4D-14, 9.7D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474024 1 Zn fxxz 72 -1.277173 1 Zn fxxz
61 -1.073451 1 Zn fxxy 82 0.716369 1 Zn fxxz
69 -0.610221 1 Zn fzzz 67 -0.601864 1 Zn fyyz
71 0.554148 1 Zn fxxy 79 0.519132 1 Zn fzzz
77 0.514365 1 Zn fyyz 81 -0.310834 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590199D+01
MO Center= -8.0D-01, -5.2D-16, 3.8D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.137387 1 Zn px 70 -2.085572 1 Zn fxxx
65 -1.687838 1 Zn fxzz 21 1.673771 1 Zn px
63 -1.680898 1 Zn fxyy 83 -1.553355 1 Zn fxyy
85 -1.554972 1 Zn fxzz 15 1.341375 1 Zn px
60 1.004412 1 Zn fxxx 18 0.907177 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726729D+01
MO Center= 1.4D+00, 1.7D-13, -3.9D-13, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.262083 2 S pz 128 -1.111741 2 S pz
138 -0.868282 2 S pz 130 -0.547611 2 S py
141 0.539089 2 S pz 127 0.482378 2 S py
137 0.376743 2 S py 144 -0.366821 2 S pz
140 -0.233907 2 S py 135 0.215535 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728902D+01
MO Center= 1.4D+00, -1.8D-13, -8.0D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261568 2 S py 127 -1.112046 2 S py
137 -0.868896 2 S py 131 0.547387 2 S pz
140 0.539642 2 S py 128 -0.482511 2 S pz
138 -0.377009 2 S pz 143 -0.367242 2 S py
141 0.234148 2 S pz 134 0.215982 2 S py
Vector 132 Occ=0.000000D+00 E= 1.747281D+01
MO Center= 1.4D+00, -4.5D-16, -4.6D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398712 2 S px 126 -1.213498 2 S px
136 -1.072848 2 S px 139 0.924501 2 S px
12 0.813815 1 Zn px 15 0.610576 1 Zn px
21 0.562662 1 Zn px 70 -0.549369 1 Zn fxxx
83 -0.487835 1 Zn fxyy 85 -0.487706 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943859D+01
MO Center= -7.5D-01, 1.0D-14, -3.1D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.311245 1 Zn gxxyz 101 -3.559565 1 Zn gyyyz
109 -2.332752 1 Zn gxxyz 103 2.122754 1 Zn gyzzz
93 2.022932 1 Zn gxxyy 116 1.926912 1 Zn gyyyz
95 -1.864808 1 Zn gxxzz 118 -1.148611 1 Zn gyzzz
108 -1.096241 1 Zn gxxyy 110 1.007359 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943860D+01
MO Center= -7.5D-01, 3.5D-15, -8.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.344527 1 Zn gyyzz 94 -3.796460 1 Zn gxxyz
117 -2.340298 1 Zn gyyzz 93 2.106580 1 Zn gxxyy
95 -2.101470 1 Zn gxxzz 109 2.054216 1 Zn gxxyz
110 1.148232 1 Zn gxxzz 108 -1.128691 1 Zn gxxyy
100 -1.073711 1 Zn gyyyy 103 0.879329 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, 1.9D-15, 1.2D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.649971 1 Zn gxyyz 112 -4.139756 1 Zn gxyyz
98 -2.698597 1 Zn gxyzz 99 -2.425501 1 Zn gxzzz
113 1.460718 1 Zn gxyzz 114 1.312732 1 Zn gxzzz
96 1.204613 1 Zn gxyyy 111 -0.651561 1 Zn gxyyy
91 -0.305951 1 Zn gxxxy 106 0.166225 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, -8.2D-15, 3.0D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.491920 1 Zn gxyzz 113 -4.054463 1 Zn gxyzz
97 3.115635 1 Zn gxyyz 96 -2.595242 1 Zn gxyyy
112 -1.685809 1 Zn gxyyz 111 1.404350 1 Zn gxyyy
99 -0.791493 1 Zn gxzzz 114 0.428590 1 Zn gxzzz
92 -0.247801 1 Zn gxxxz 107 0.134634 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943900D+01
MO Center= -7.5D-01, -3.3D-15, -1.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.786071 1 Zn gxxyz 103 -3.350048 1 Zn gyzzz
109 -2.589384 1 Zn gxxyz 93 2.261209 1 Zn gxxyy
95 -2.082425 1 Zn gxxzz 118 1.813765 1 Zn gyzzz
101 1.754764 1 Zn gyyyz 108 -1.223354 1 Zn gxxyy
110 1.126663 1 Zn gxxzz 116 -0.949141 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943901D+01
MO Center= -7.5D-01, -4.4D-15, -1.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.427410 1 Zn gxxyz 102 3.738030 1 Zn gyyzz
93 -2.440832 1 Zn gxxyy 95 2.440134 1 Zn gxxzz
109 -2.395345 1 Zn gxxyz 117 -2.013527 1 Zn gyyzz
108 1.330174 1 Zn gxxyy 110 -1.310559 1 Zn gxxzz
104 -1.028459 1 Zn gzzzz 101 -0.942068 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944218D+01
MO Center= -7.5D-01, -2.7D-16, -1.8D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.751253 1 Zn gxxxy 98 -3.027152 1 Zn gxyzz
96 -2.732739 1 Zn gxyyy 106 -2.036772 1 Zn gxxxy
92 1.626902 1 Zn gxxxz 113 1.634697 1 Zn gxyzz
111 1.475403 1 Zn gxyyy 99 -1.422602 1 Zn gxzzz
107 -0.883339 1 Zn gxxxz 114 0.768336 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944307D+01
MO Center= -7.5D-01, 2.3D-16, -5.6D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.755644 1 Zn gxxxz 99 -2.868594 1 Zn gxzzz
97 -2.632078 1 Zn gxyyz 107 -2.039038 1 Zn gxxxz
98 1.715841 1 Zn gxyzz 91 -1.628775 1 Zn gxxxy
114 1.549026 1 Zn gxzzz 112 1.421062 1 Zn gxyyz
96 1.052625 1 Zn gxyyy 113 -0.927037 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945791D+01
MO Center= -7.5D-01, -3.2D-16, 1.1D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.969111 1 Zn gxxzz 93 3.786114 1 Zn gxxyy
110 -2.154964 1 Zn gxxzz 108 -2.056067 1 Zn gxxyy
90 -1.304292 1 Zn gxxxx 102 -0.974054 1 Zn gyyzz
105 0.722564 1 Zn gxxxx 117 0.509707 1 Zn gyyzz
104 -0.502912 1 Zn gzzzz 100 -0.472365 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491709D+01
MO Center= -7.5D-01, -1.0D-15, -1.0D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.190148 1 Zn py 14 3.928608 1 Zn pz
71 -3.700273 1 Zn fxxy 76 -3.702714 1 Zn fyyy
78 -3.702701 1 Zn fyzz 61 -3.439993 1 Zn fxxy
66 -3.438920 1 Zn fyyy 68 -3.438941 1 Zn fyzz
22 2.646846 1 Zn py 10 1.615090 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491711D+01
MO Center= -7.5D-01, 4.3D-17, -1.9D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.189810 1 Zn pz 13 -3.928459 1 Zn py
72 -3.700046 1 Zn fxxz 77 -3.702485 1 Zn fyyz
79 -3.702433 1 Zn fzzz 62 -3.439940 1 Zn fxxz
67 -3.438893 1 Zn fyyz 69 -3.438928 1 Zn fzzz
23 2.646575 1 Zn pz 11 1.615068 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501137D+01
MO Center= -7.5D-01, -1.1D-17, 1.5D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124448 1 Zn px 70 -4.133305 1 Zn fxxx
73 -4.096668 1 Zn fxyy 75 -4.096593 1 Zn fxzz
60 -3.746210 1 Zn fxxx 63 -3.758073 1 Zn fxyy
65 -3.758123 1 Zn fxzz 21 2.974186 1 Zn px
15 1.794945 1 Zn px 9 1.766629 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150407D+01
MO Center= -7.5D-01, 5.5D-16, 4.5D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.879790 1 Zn dyz 34 -16.648718 1 Zn dyz
94 14.124107 1 Zn gxxyz 101 14.124510 1 Zn gyyyz
103 14.124532 1 Zn gyzzz 109 10.471861 1 Zn gxxyz
116 10.471707 1 Zn gyyyz 118 10.471675 1 Zn gyzzz
40 -9.243778 1 Zn dyz 47 2.827991 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150408D+01
MO Center= -7.5D-01, -3.8D-16, 4.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.959821 1 Zn dyy 47 -10.919940 1 Zn dzz
33 -8.338390 1 Zn dyy 35 8.310306 1 Zn dzz
93 7.047094 1 Zn gxxyy 95 -7.076993 1 Zn gxxzz
100 7.074699 1 Zn gyyyy 104 -7.049803 1 Zn gzzzz
46 5.630390 1 Zn dyz 108 5.223541 1 Zn gxxyy
Vector 147 Occ=0.000000D+00 E= 4.151349D+01
MO Center= -7.5D-01, 7.0D-16, -2.7D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.730549 1 Zn dxy 31 -15.804221 1 Zn dxy
91 13.384789 1 Zn gxxxy 96 13.387029 1 Zn gxyyy
98 13.387044 1 Zn gxyzz 106 9.939061 1 Zn gxxxy
111 9.936410 1 Zn gxyyy 113 9.936393 1 Zn gxyzz
44 8.969793 1 Zn dxz 37 -8.737113 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151403D+01
MO Center= -7.5D-01, -6.4D-16, 1.3D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.730502 1 Zn dxz 32 -15.804340 1 Zn dxz
92 13.384804 1 Zn gxxxz 97 13.387096 1 Zn gxyyz
99 13.387110 1 Zn gxzzz 107 9.939108 1 Zn gxxxz
112 9.936382 1 Zn gxyyz 114 9.936368 1 Zn gxzzz
43 -8.969773 1 Zn dxy 38 -8.737063 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153598D+01
MO Center= -7.5D-01, -2.3D-16, -2.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.040669 1 Zn dxx 30 -9.974061 1 Zn dxx
90 8.417419 1 Zn gxxxx 102 -8.429407 1 Zn gyyzz
47 -6.538401 1 Zn dzz 45 -6.480714 1 Zn dyy
105 6.269192 1 Zn gxxxx 117 -6.281806 1 Zn gyyzz
36 -5.472632 1 Zn dxx 35 5.024560 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650838D+01
MO Center= -7.6D-01, -9.8D-15, -2.2D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.116156 1 Zn gxxyy 110 28.115296 1 Zn gxxzz
117 28.118744 1 Zn gyyzz 30 -21.382649 1 Zn dxx
33 -21.391055 1 Zn dyy 35 -21.389776 1 Zn dzz
93 20.717806 1 Zn gxxyy 95 20.717104 1 Zn gxxzz
102 20.719358 1 Zn gyyzz 6 17.291862 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457111D+01
MO Center= -7.5D-01, -1.6D-14, -8.7D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877293 1 Zn s 30 -26.250285 1 Zn dxx
33 -26.230471 1 Zn dyy 35 -26.230165 1 Zn dzz
108 25.424034 1 Zn gxxyy 110 25.423824 1 Zn gxxzz
117 25.415831 1 Zn gyyzz 3 20.813697 1 Zn s
6 20.064813 1 Zn s 5 -15.674338 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945672D+02
MO Center= 1.4D+00, 1.4D-15, 3.0D-14, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948935 2 S s 122 -1.733970 2 S s
120 -1.553651 2 S s 124 1.171198 2 S s
123 0.862980 2 S s 125 0.799622 2 S s
145 -0.577948 2 S dxx 148 -0.576655 2 S dyy
150 -0.576586 2 S dzz 154 -0.391205 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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=S1Zn1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 -0.000008 -0.000000 -0.000000
2 S 2.713590 0.000000 0.000000 0.000008 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 12.30 |
----------------------------------------
| WALL | 0.04 | 13.18 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2177.26083401 -7.3D-10 0.00001 0.00001 0.00005 0.00009 1132.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.18901 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -2177.26083401 -7.3D-10 0.00001 0.00001 0.00005 0.00009 1132.0
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.18901 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 -0.75303804 0.00000000 0.00000000
2 S 16.0000 1.43597021 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
S 31.972070
Effective nuclear repulsion energy (a.u.) 116.0366019526
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7263770654 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.18901 -0.05491
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 Zn | 4.13663 | 2.18901
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 1096.8s wall: 1130.9s
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=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
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 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2608340052 7.42D-05 1.60D-05 1107.7
Total DFT energy = -2177.260834005208
One electron energy = -3252.127448497295
Coulomb energy = 1055.416570302319
Exchange-Corr. energy = -96.586557762804
Nuclear repulsion energy = 116.036601952572
Numeric. integr. density = 44.999999976001
Total iterative time = 8.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496838D+02
MO Center= -7.5D-01, 3.9D-19, 1.3D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028614 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.015391D+01
MO Center= 1.4D+00, -4.8D-19, -2.4D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654191 2 S s 120 0.410784 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318007D+01
MO Center= -7.5D-01, 3.4D-16, -2.4D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980258 1 Zn s 3 -0.049766 1 Zn s
108 0.029618 1 Zn gxxyy 110 0.029597 1 Zn gxxzz
117 0.029601 1 Zn gyyzz 4 0.025763 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816270D+01
MO Center= -7.5D-01, 6.0D-17, 5.3D-17, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915931 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816203D+01
MO Center= -7.5D-01, 1.8D-15, -4.0D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915930 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816162D+01
MO Center= -7.5D-01, -2.4D-15, 4.0D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998427 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.511824D+00
MO Center= 1.4D+00, -9.3D-18, 2.9D-16, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594476 2 S s 122 0.519595 2 S s
121 -0.320898 2 S s 120 -0.119791 2 S s
124 0.028138 2 S s
Vector 8 Occ=1.000000D+00 E=-6.442697D+00
MO Center= 1.4D+00, 7.2D-17, 1.1D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650105 2 S py 127 0.348698 2 S py
131 0.282068 2 S pz 128 0.151293 2 S pz
137 0.049192 2 S py
Vector 9 Occ=1.000000D+00 E=-6.432379D+00
MO Center= 1.4D+00, 1.0D-16, -4.2D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708522 2 S px 126 0.379481 2 S px
136 0.055578 2 S px
Vector 10 Occ=1.000000D+00 E=-6.425072D+00
MO Center= 1.4D+00, -7.3D-17, 1.9D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650425 2 S pz 128 0.348912 2 S pz
130 -0.282206 2 S py 127 -0.151386 2 S py
138 0.047939 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.382042D+00
MO Center= -7.6D-01, 2.2D-16, -2.7D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640146 1 Zn s 4 0.365928 1 Zn s
30 0.169492 1 Zn dxx 33 0.169606 1 Zn dyy
35 0.169275 1 Zn dzz 5 -0.115583 1 Zn s
48 0.097796 1 Zn dxx 51 0.097629 1 Zn dyy
53 0.097627 1 Zn dzz 2 -0.076082 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761891D+00
MO Center= -7.5D-01, 1.3D-15, 3.1D-16, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.892312 1 Zn py 14 0.387157 1 Zn pz
22 -0.035341 1 Zn py 19 -0.029035 1 Zn py
Vector 13 Occ=1.000000D+00 E=-3.761492D+00
MO Center= -7.5D-01, 2.8D-15, -9.2D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975014 1 Zn px 21 -0.036415 1 Zn px
18 -0.032375 1 Zn px 73 0.025074 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760327D+00
MO Center= -7.5D-01, -3.6D-15, 8.4D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892473 1 Zn pz 13 -0.387227 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029059 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022575D+00
MO Center= 9.2D-01, 3.3D-16, -1.0D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590713 2 S s 30 0.385788 1 Zn dxx
123 -0.327626 2 S s 125 0.249998 2 S s
33 -0.188186 1 Zn dyy 35 -0.188324 1 Zn dzz
122 -0.184573 2 S s 121 0.089909 2 S s
151 0.071789 2 S dxx 154 0.059600 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540864D-01
MO Center= -7.5D-01, 2.2D-16, -7.6D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532910 1 Zn dxy 32 0.665102 1 Zn dxz
49 0.181573 1 Zn dxy 50 0.078781 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523809D-01
MO Center= -7.5D-01, -2.9D-15, 5.0D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533336 1 Zn dxz 31 -0.665287 1 Zn dxy
50 0.180704 1 Zn dxz 49 -0.078404 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516936D-01
MO Center= -7.5D-01, 8.3D-16, -2.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222538 1 Zn dyz 33 0.596221 1 Zn dyy
35 -0.546889 1 Zn dzz 52 0.141827 1 Zn dyz
51 0.070121 1 Zn dyy 53 -0.062491 1 Zn dzz
30 -0.047583 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516544D-01
MO Center= -7.5D-01, 1.7D-16, 1.8D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144872 1 Zn dyz 33 -0.612227 1 Zn dyy
35 0.612194 1 Zn dzz 52 0.132720 1 Zn dyz
51 -0.070980 1 Zn dyy 53 0.070961 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393249D-01
MO Center= -3.6D-01, -1.2D-15, 3.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874338 1 Zn dxx 35 -0.475897 1 Zn dzz
33 -0.412957 1 Zn dyy 124 -0.284276 2 S s
123 0.154578 2 S s 125 -0.122538 2 S s
48 0.100434 1 Zn dxx 122 0.088051 2 S s
34 0.067283 1 Zn dyz 53 -0.062916 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146203D-01
MO Center= 8.3D-01, 1.1D-15, 1.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453758 2 S px 4 0.323125 1 Zn s
136 0.224686 2 S px 125 0.177768 2 S s
124 0.163134 2 S s 3 0.161686 1 Zn s
129 -0.157269 2 S px 142 0.121575 2 S px
35 -0.090639 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847927D-01
MO Center= 1.3D+00, 3.0D-15, 1.5D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564563 2 S py 137 0.274086 2 S py
141 0.244955 2 S pz 143 0.241546 2 S py
130 -0.185511 2 S py 31 -0.145495 1 Zn dxy
138 0.118921 2 S pz 144 0.104802 2 S pz
127 -0.095159 2 S py 131 -0.080490 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449256D-01
MO Center= 1.3D+00, -7.9D-16, 1.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548732 2 S pz 138 0.265439 2 S pz
144 0.256434 2 S pz 140 -0.238085 2 S py
131 -0.180378 2 S pz 32 -0.140685 1 Zn dxz
137 -0.115170 2 S py 143 -0.111263 2 S py
128 -0.093162 2 S pz 130 0.078263 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577125D-01
MO Center= -8.7D-01, 1.4D-14, -3.0D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408239 1 Zn s 139 -0.313913 2 S px
15 0.189305 1 Zn px 142 -0.183202 2 S px
18 0.162483 1 Zn px 30 -0.156050 1 Zn dxx
136 -0.153777 2 S px 3 0.149539 1 Zn s
129 0.103120 2 S px 51 -0.091234 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191077D-01
MO Center= -8.1D-01, 3.8D-14, -1.9D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470587 1 Zn py 16 0.361557 1 Zn py
19 0.301619 1 Zn py 26 0.204185 1 Zn pz
140 -0.158744 2 S py 17 0.156768 1 Zn pz
143 -0.144346 2 S py 20 0.130990 1 Zn pz
152 -0.101723 2 S dxy 137 -0.078997 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136590D-01
MO Center= -8.3D-01, 2.7D-14, -5.9D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494923 1 Zn pz 17 0.347717 1 Zn pz
20 0.290311 1 Zn pz 25 -0.214739 1 Zn py
141 -0.168401 2 S pz 144 -0.156670 2 S pz
16 -0.150975 1 Zn py 19 -0.125847 1 Zn py
56 -0.088646 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.355997D-01
MO Center= -7.6D-01, -3.3D-14, 2.2D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146604 2 S s 24 1.116913 1 Zn px
7 1.093914 1 Zn s 27 0.437828 1 Zn px
125 -0.381637 2 S s 133 0.334404 2 S px
142 0.258678 2 S px 124 -0.233693 2 S s
8 0.225602 1 Zn s 54 -0.201226 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200215D-01
MO Center= -1.3D+00, 1.2D-12, -1.9D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167702 1 Zn s 4 0.453166 1 Zn s
132 0.208177 2 S s 24 -0.205379 1 Zn px
133 -0.141822 2 S px 5 0.139423 1 Zn s
142 -0.137096 2 S px 48 -0.111784 1 Zn dxx
30 -0.107378 1 Zn dxx 51 -0.107159 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.827074D-02
MO Center= -2.5D-01, -2.1D-13, -9.9D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915352 1 Zn py 29 0.396970 1 Zn pz
134 0.294153 2 S py 25 -0.248565 1 Zn py
16 -0.216588 1 Zn py 19 -0.177003 1 Zn py
55 -0.160322 1 Zn dxy 135 0.127602 2 S pz
26 -0.107795 1 Zn pz 152 0.106205 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443437D-02
MO Center= -2.8D-01, -6.2D-13, 1.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.924013 1 Zn pz 28 -0.400761 1 Zn py
135 0.271982 2 S pz 26 -0.248754 1 Zn pz
17 -0.222077 1 Zn pz 20 -0.181636 1 Zn pz
56 -0.135506 1 Zn dxz 134 -0.117925 2 S py
25 0.107891 1 Zn py 16 0.096356 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736197D-02
MO Center= 1.5D+00, 6.0D-13, -1.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524815 1 Zn s 132 -2.075828 2 S s
24 1.638450 1 Zn px 142 0.838440 2 S px
27 -0.720414 1 Zn px 8 -0.349272 1 Zn s
133 -0.307464 2 S px 54 -0.263000 1 Zn dxx
15 0.148172 1 Zn px 57 -0.144599 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262345D-02
MO Center= -4.0D-01, 1.8D-12, -3.2D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144147 2 S px 27 -1.148734 1 Zn px
132 -1.068015 2 S s 24 0.977191 1 Zn px
59 0.608325 1 Zn dzz 57 0.598007 1 Zn dyy
54 0.413160 1 Zn dxx 8 0.350231 1 Zn s
142 -0.340900 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865942D-02
MO Center= 4.9D-01, -4.4D-13, -2.0D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009890 2 S py 143 -1.034842 2 S py
135 0.872243 2 S pz 28 -0.636581 1 Zn py
25 -0.490498 1 Zn py 55 0.485018 1 Zn dxy
144 -0.449094 2 S pz 29 -0.276275 1 Zn pz
26 -0.212861 1 Zn pz 56 0.210480 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468468D-02
MO Center= 5.0D-01, -1.6D-12, 3.7D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009300 2 S pz 144 -1.034837 2 S pz
134 -0.871989 2 S py 29 -0.662185 1 Zn pz
56 0.480501 1 Zn dxz 143 0.449097 2 S py
26 -0.440443 1 Zn pz 28 0.287360 1 Zn py
55 -0.208533 1 Zn dxy 17 0.192026 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.371761D-02
MO Center= -6.4D-01, 1.7D-14, -2.1D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197120 1 Zn dyz 57 -0.641690 1 Zn dyy
59 0.641559 1 Zn dzz 155 0.153148 2 S dyz
52 -0.104545 1 Zn dyz 40 -0.098740 1 Zn dyz
154 -0.082105 2 S dyy 156 0.082073 2 S dzz
34 -0.078494 1 Zn dyz 51 0.055985 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341205D-02
MO Center= -6.4D-01, 3.1D-14, -4.8D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277411 1 Zn dyz 7 -0.825213 1 Zn s
57 0.663875 1 Zn dyy 59 -0.527771 1 Zn dzz
132 0.417981 2 S s 133 -0.192287 2 S px
8 0.183556 1 Zn s 155 0.166844 2 S dyz
24 -0.124436 1 Zn px 52 -0.110503 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284963D-02
MO Center= -8.1D-03, 5.9D-14, 2.1D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844494 1 Zn s 8 -3.540313 1 Zn s
132 1.588252 2 S s 54 -1.479248 1 Zn dxx
59 -1.306874 1 Zn dzz 57 -1.269885 1 Zn dyy
133 0.866121 2 S px 142 -0.814449 2 S px
27 -0.542727 1 Zn px 48 -0.527504 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164795D-02
MO Center= -4.8D-02, 2.8D-13, -7.8D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256416 1 Zn s 132 -9.346949 2 S s
133 3.650487 2 S px 24 3.021335 1 Zn px
125 1.600487 2 S s 8 -0.911239 1 Zn s
27 0.881347 1 Zn px 59 -0.647652 1 Zn dzz
57 -0.559581 1 Zn dyy 54 -0.453843 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.787256D-03
MO Center= -5.7D-01, -7.3D-14, -2.0D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661405 1 Zn dxy 28 0.738724 1 Zn py
56 0.720784 1 Zn dxz 134 -0.558551 2 S py
25 -0.420145 1 Zn py 29 0.320483 1 Zn pz
152 -0.314168 2 S dxy 16 0.298596 1 Zn py
143 -0.275326 2 S py 135 -0.242316 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003773D-02
MO Center= -5.8D-01, -5.7D-13, 1.3D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721503 1 Zn dxz 55 -0.746842 1 Zn dxy
29 0.710115 1 Zn pz 135 -0.515663 2 S pz
26 -0.406347 1 Zn pz 144 -0.335826 2 S pz
17 0.317524 1 Zn pz 28 -0.308077 1 Zn py
153 -0.275794 2 S dxz 20 0.253045 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105307D-02
MO Center= -3.7D-01, -4.1D-13, 9.1D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071044 1 Zn pz 56 1.015525 1 Zn dxz
25 -0.897916 1 Zn py 29 -0.829868 1 Zn pz
17 -0.805936 1 Zn pz 20 -0.649605 1 Zn pz
144 -0.487316 2 S pz 55 -0.440306 1 Zn dxy
28 0.359779 1 Zn py 16 0.349461 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146117D-02
MO Center= -4.0D-01, -6.2D-14, 1.5D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059043 1 Zn py 55 0.990745 1 Zn dxy
26 0.892713 1 Zn pz 28 -0.838201 1 Zn py
16 -0.805238 1 Zn py 19 -0.649092 1 Zn py
143 -0.512824 2 S py 56 0.429523 1 Zn dxz
29 -0.363424 1 Zn pz 17 -0.349075 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554127D-02
MO Center= -6.1D-02, 6.1D-14, -1.2D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376889 2 S s 7 7.927984 1 Zn s
24 5.810307 1 Zn px 133 4.386282 2 S px
54 1.289325 1 Zn dxx 4 1.048973 1 Zn s
15 -0.999354 1 Zn px 18 -0.896992 1 Zn px
27 -0.821765 1 Zn px 5 0.708291 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152361D-01
MO Center= 8.4D-01, -3.2D-15, 9.0D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.525880 1 Zn s 132 -6.436276 2 S s
24 4.988837 1 Zn px 125 -4.008393 2 S s
142 3.169501 2 S px 59 -2.399201 1 Zn dzz
57 -2.371611 1 Zn dyy 5 -1.353606 1 Zn s
4 -1.340736 1 Zn s 8 -1.063294 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702140D-01
MO Center= -1.1D+00, -3.5D-14, 1.4D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439574 1 Zn s 54 -6.197447 1 Zn dxx
132 4.442804 2 S s 57 -3.932902 1 Zn dyy
59 -3.937975 1 Zn dzz 24 -2.723126 1 Zn px
8 -2.591330 1 Zn s 142 -2.200585 2 S px
5 -2.025327 1 Zn s 125 1.682541 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043353D-01
MO Center= 1.5D+00, -6.5D-14, -2.6D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519393 2 S py 134 -2.023562 2 S py
144 1.093094 2 S pz 135 -0.877969 2 S pz
140 -0.820340 2 S py 152 0.464938 2 S dxy
28 0.416476 1 Zn py 141 -0.355923 2 S pz
55 0.220471 1 Zn dxy 153 0.201729 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132556D-01
MO Center= 1.5D+00, -8.3D-15, 1.7D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616085 2 S pz 135 -2.067555 2 S pz
143 -1.135058 2 S py 134 0.897061 2 S py
141 -0.869820 2 S pz 29 0.428606 1 Zn pz
153 0.398432 2 S dxz 140 0.377393 2 S py
28 -0.185962 1 Zn py 152 -0.172864 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173824D-01
MO Center= 5.3D-01, -3.2D-15, -1.7D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053381 1 Zn s 132 -8.096029 2 S s
133 4.220895 2 S px 24 3.751662 1 Zn px
57 -2.591078 1 Zn dyy 59 -2.545289 1 Zn dzz
142 -1.869347 2 S px 125 1.609130 2 S s
8 -1.179869 1 Zn s 139 0.882828 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407082D-01
MO Center= 1.3D+00, -5.1D-15, 6.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122413 2 S dyz 156 -0.574629 2 S dzz
7 -0.506217 1 Zn s 133 -0.469060 2 S px
154 0.469640 2 S dyy 142 0.464123 2 S px
125 0.390541 2 S s 58 -0.383793 1 Zn dyz
24 -0.323989 1 Zn px 4 -0.234288 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417641D-01
MO Center= 1.3D+00, -1.0D-16, 3.8D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057595 2 S dyz 154 -0.568140 2 S dyy
156 0.568436 2 S dzz 58 -0.359614 1 Zn dyz
149 0.222180 2 S dyz 57 0.193362 1 Zn dyy
59 -0.193121 1 Zn dzz 148 -0.119356 2 S dyy
150 0.119414 2 S dzz 84 0.095089 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001885D-01
MO Center= 1.2D+00, 1.0D-14, -5.6D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960884 2 S s 132 -2.401606 2 S s
124 -2.085226 2 S s 7 1.831338 1 Zn s
151 -1.818029 2 S dxx 54 -1.807111 1 Zn dxx
154 -1.292128 2 S dyy 156 -1.171984 2 S dzz
24 -1.107498 1 Zn px 59 -0.793453 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045672D-01
MO Center= 8.2D-01, 1.3D-14, 3.9D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675221 1 Zn dxy 143 -1.525772 2 S py
152 1.242565 2 S dxy 49 -0.750843 1 Zn dxy
56 0.726858 1 Zn dxz 144 -0.662023 2 S pz
153 0.539135 2 S dxz 134 0.514888 2 S py
31 0.389144 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191861D-01
MO Center= 8.1D-01, 7.2D-15, -1.7D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652678 1 Zn dxz 144 -1.396094 2 S pz
153 1.258218 2 S dxz 50 -0.824516 1 Zn dxz
55 -0.717082 1 Zn dxy 143 0.605745 2 S py
152 -0.545928 2 S dxy 135 0.433374 2 S pz
32 0.428293 1 Zn dxz 49 0.357749 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885441D-01
MO Center= 6.9D-01, -1.8D-15, -1.2D-14, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564173 2 S s 7 -3.747411 1 Zn s
4 3.525597 1 Zn s 142 -3.290073 2 S px
5 3.145319 1 Zn s 57 2.425315 1 Zn dyy
59 2.122088 1 Zn dzz 24 -2.022033 1 Zn px
124 -1.928099 2 S s 132 1.710790 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894598D-01
MO Center= -7.6D-01, -4.0D-15, 8.6D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878683 1 Zn dyz 58 -1.071704 1 Zn dyz
51 -1.001267 1 Zn dyy 53 1.000808 1 Zn dzz
34 -0.961690 1 Zn dyz 57 0.572118 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512112 1 Zn dyy
35 -0.512741 1 Zn dzz 40 0.488769 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896616D-01
MO Center= -6.4D-01, -3.6D-15, 9.8D-15, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.366198 2 S s 52 1.917483 1 Zn dyz
59 1.141710 1 Zn dzz 58 -1.095591 1 Zn dyz
7 -1.062950 1 Zn s 53 -1.032523 1 Zn dzz
4 0.990412 1 Zn s 142 -0.987890 2 S px
34 -0.981679 1 Zn dyz 5 0.880566 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648118D-01
MO Center= -4.6D-01, 2.9D-15, 3.5D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580590 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240519 1 Zn dxy 50 1.119702 1 Zn dxz
152 0.707156 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617806 1 Zn dxz 32 -0.538254 1 Zn dxz
134 0.386578 2 S py 153 0.306831 2 S dxz
Vector 58 Occ=0.000000D+00 E= 5.720238D-01
MO Center= -4.3D-01, -8.5D-15, 2.0D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.555068 1 Zn dxz 56 -1.376385 1 Zn dxz
32 -1.228197 1 Zn dxz 49 -1.108628 1 Zn dxy
153 0.750054 2 S dxz 38 0.627545 1 Zn dxz
55 0.597205 1 Zn dxy 31 0.532907 1 Zn dxy
135 0.375868 2 S pz 152 -0.325443 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.174477D-01
MO Center= -8.3D-01, 2.7D-14, -2.0D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.448607 1 Zn s 5 -9.838838 1 Zn s
4 -9.136162 1 Zn s 54 -7.977517 1 Zn dxx
57 -7.496671 1 Zn dyy 59 -7.498170 1 Zn dzz
125 3.202978 2 S s 3 -3.135525 1 Zn s
6 -1.987354 1 Zn s 33 1.905837 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.489355D-01
MO Center= -4.7D-01, -1.1D-14, 8.0D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.546345 1 Zn s 132 -5.133488 2 S s
24 3.475995 1 Zn px 133 2.796847 2 S px
125 2.755034 2 S s 48 -2.584912 1 Zn dxx
15 -2.458238 1 Zn px 18 -1.887572 1 Zn px
142 -1.666757 2 S px 4 1.533148 1 Zn s
Vector 61 Occ=0.000000D+00 E= 7.616543D-01
MO Center= -7.7D-01, -1.5D-14, -1.0D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.379404 1 Zn fxxy 16 1.328590 1 Zn py
86 -1.244675 1 Zn fyyy 88 -1.244258 1 Zn fyzz
25 -1.073531 1 Zn py 19 0.815716 1 Zn py
13 0.714100 1 Zn py 82 -0.598793 1 Zn fxxz
17 0.576787 1 Zn pz 87 -0.541802 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.628541D-01
MO Center= -7.7D-01, -1.4D-14, 3.0D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.375717 1 Zn fxxz 17 1.328765 1 Zn pz
87 -1.246926 1 Zn fyyz 89 -1.245893 1 Zn fzzz
26 -1.075389 1 Zn pz 20 0.815873 1 Zn pz
14 0.714060 1 Zn pz 81 0.597203 1 Zn fxxy
16 -0.576764 1 Zn py 86 0.541461 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.116146D-01
MO Center= -4.3D-01, 1.2D-15, -3.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.960396 1 Zn dxx 4 2.445792 1 Zn s
132 -2.314023 2 S s 5 2.206003 1 Zn s
57 1.345295 1 Zn dyy 59 1.342708 1 Zn dzz
83 -1.092646 1 Zn fxyy 85 -1.088333 1 Zn fxzz
24 0.929605 1 Zn px 80 -0.908846 1 Zn fxxx
Vector 64 Occ=0.000000D+00 E= 1.294412D+00
MO Center= 1.3D+00, -3.3D-15, 1.2D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.254875 2 S s 151 -3.797925 2 S dxx
154 -3.672438 2 S dyy 156 -3.648618 2 S dzz
132 -1.776703 2 S s 123 -1.550553 2 S s
4 1.316666 1 Zn s 142 -1.188699 2 S px
54 -0.930297 1 Zn dxx 7 0.818328 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.352726D+00
MO Center= 2.8D-01, -1.9D-15, -1.3D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.579073 1 Zn fxxy 140 1.127288 2 S py
143 -1.124660 2 S py 137 -1.054533 2 S py
82 0.685316 1 Zn fxxz 134 0.627223 2 S py
86 -0.510249 1 Zn fyyy 88 -0.486957 1 Zn fyzz
141 0.489133 2 S pz 144 -0.487992 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.366345D+00
MO Center= -7.1D-01, 1.4D-14, -3.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.685484 1 Zn fxyz 83 -1.497301 1 Zn fxyy
85 1.496470 1 Zn fxzz 74 -0.221902 1 Zn fxyz
149 -0.145521 2 S dyz 73 0.123711 1 Zn fxyy
75 -0.123664 1 Zn fxzz 148 0.081306 2 S dyy
150 -0.080907 2 S dzz 64 0.075479 1 Zn fxyz
Vector 67 Occ=0.000000D+00 E= 1.366355D+00
MO Center= -7.1D-01, 2.3D-14, -6.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.993453 1 Zn fxyz 83 1.362458 1 Zn fxyy
85 -1.322716 1 Zn fxzz 74 -0.247344 1 Zn fxyz
149 -0.161904 2 S dyz 4 0.135498 1 Zn s
73 -0.112083 1 Zn fxyy 75 0.109788 1 Zn fxzz
5 0.101047 1 Zn s 64 0.084134 1 Zn fxyz
Vector 68 Occ=0.000000D+00 E= 1.366879D+00
MO Center= -7.5D-01, -2.7D-14, 6.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.313302 1 Zn fyzz 87 0.865875 1 Zn fyyz
86 -0.794940 1 Zn fyyy 89 -0.256164 1 Zn fzzz
78 -0.192731 1 Zn fyzz 82 -0.088298 1 Zn fxxz
19 0.074684 1 Zn py 77 -0.071425 1 Zn fyyz
68 0.065400 1 Zn fyzz 76 0.064327 1 Zn fyyy
Vector 69 Occ=0.000000D+00 E= 1.366901D+00
MO Center= -7.5D-01, -1.4D-14, 3.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.322697 1 Zn fyyz 88 -0.851989 1 Zn fyzz
89 -0.788868 1 Zn fzzz 86 0.271348 1 Zn fyyy
77 -0.193656 1 Zn fyyz 20 0.072524 1 Zn pz
78 0.069896 1 Zn fyzz 67 0.065604 1 Zn fyyz
79 0.063683 1 Zn fzzz 17 -0.063104 1 Zn pz
Vector 70 Occ=0.000000D+00 E= 1.372745D+00
MO Center= 1.4D-01, 5.2D-15, -1.2D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.693084 1 Zn fxxz 144 -1.016016 2 S pz
141 1.001491 2 S pz 138 -0.961375 2 S pz
81 -0.734951 1 Zn fxxy 135 0.562681 2 S pz
89 -0.549580 1 Zn fzzz 87 -0.490780 1 Zn fyyz
143 0.440817 2 S py 140 -0.434513 2 S py
Vector 71 Occ=0.000000D+00 E= 1.493161D+00
MO Center= 4.7D-01, 4.0D-15, 2.2D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.501859 1 Zn s 5 5.191999 1 Zn s
7 -3.133791 1 Zn s 57 3.101134 1 Zn dyy
59 3.100506 1 Zn dzz 3 3.062399 1 Zn s
54 2.805057 1 Zn dxx 48 2.554136 1 Zn dxx
51 2.151885 1 Zn dyy 53 2.154262 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.548780D+00
MO Center= 7.0D-01, -3.8D-15, 2.3D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.517336 1 Zn fxxy 140 -1.518737 2 S py
137 1.276609 2 S py 143 1.125425 2 S py
82 0.658384 1 Zn fxxz 134 -0.657313 2 S py
141 -0.658988 2 S pz 138 0.553927 2 S pz
144 0.488327 2 S pz 86 -0.435333 1 Zn fyyy
Vector 73 Occ=0.000000D+00 E= 1.576176D+00
MO Center= 8.3D-01, -1.3D-15, 3.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.583987 2 S pz 82 -1.402334 1 Zn fxxz
138 -1.350639 2 S pz 144 -1.168119 2 S pz
140 -0.687301 2 S py 135 0.680465 2 S pz
81 0.608476 1 Zn fxxy 137 0.586049 2 S py
143 0.506854 2 S py 87 0.401279 1 Zn fyyz
Vector 74 Occ=0.000000D+00 E= 1.607643D+00
MO Center= -4.5D-01, 1.6D-14, 8.0D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.934864 1 Zn s 5 10.469599 1 Zn s
7 -7.096899 1 Zn s 54 6.808428 1 Zn dxx
57 6.591041 1 Zn dyy 59 6.596240 1 Zn dzz
3 6.327965 1 Zn s 48 4.936607 1 Zn dxx
51 4.806976 1 Zn dyy 53 4.803864 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.868747D+00
MO Center= 6.1D-01, 4.4D-17, 5.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.944501 2 S px 4 1.594866 1 Zn s
48 1.550243 1 Zn dxx 85 -1.541143 1 Zn fxzz
83 -1.414431 1 Zn fxyy 136 -0.988025 2 S px
151 -0.964145 2 S dxx 15 0.894228 1 Zn px
3 0.847384 1 Zn s 5 0.788139 1 Zn s
Vector 76 Occ=0.000000D+00 E= 1.909848D+00
MO Center= 1.4D+00, 1.8D-15, -3.9D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.306755 2 S dyz 155 -0.824356 2 S dyz
148 -0.697345 2 S dyy 150 0.697460 2 S dzz
154 0.440250 2 S dyy 156 -0.439658 2 S dzz
84 0.361434 1 Zn fxyz 85 0.193406 1 Zn fxzz
83 -0.192387 1 Zn fxyy 58 0.093760 1 Zn dyz
Vector 77 Occ=0.000000D+00 E= 1.913764D+00
MO Center= 1.3D+00, 2.9D-16, 7.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.318440 2 S dyz 155 -0.830569 2 S dyz
139 -0.796365 2 S px 83 0.717859 1 Zn fxyy
156 0.708767 2 S dzz 148 0.690383 2 S dyy
151 0.567370 2 S dxx 48 -0.562157 1 Zn dxx
150 -0.545089 2 S dzz 124 -0.429731 2 S s
Vector 78 Occ=0.000000D+00 E= 2.027855D+00
MO Center= 1.3D+00, 3.4D-16, -1.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.724173 2 S dxy 152 -1.466836 2 S dxy
147 0.748112 2 S dxz 81 -0.739540 1 Zn fxxy
153 -0.636454 2 S dxz 49 -0.503764 1 Zn dxy
37 -0.363589 1 Zn dxy 31 0.356527 1 Zn dxy
82 -0.320884 1 Zn fxxz 86 0.304352 1 Zn fyyy
Vector 79 Occ=0.000000D+00 E= 2.065583D+00
MO Center= 1.3D+00, -4.1D-17, -3.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.726778 2 S dxz 153 -1.462194 2 S dxz
146 -0.749242 2 S dxy 82 -0.709745 1 Zn fxxz
152 0.634440 2 S dxy 50 -0.593696 1 Zn dxz
38 -0.536612 1 Zn dxz 32 0.502328 1 Zn dxz
81 0.307955 1 Zn fxxy 87 0.295315 1 Zn fyyz
Vector 80 Occ=0.000000D+00 E= 2.108305D+00
MO Center= -7.5D-01, 5.8D-16, 4.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.228551 1 Zn dyz 34 -2.698734 1 Zn dyz
39 -1.759992 1 Zn dyy 41 1.759959 1 Zn dzz
52 1.583046 1 Zn dyz 33 1.471105 1 Zn dyy
35 -1.471209 1 Zn dzz 109 1.058276 1 Zn gxxyz
116 1.060981 1 Zn gyyyz 118 1.060891 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.108383D+00
MO Center= -7.5D-01, -1.1D-16, 9.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.519886 1 Zn dyz 34 -2.942248 1 Zn dyz
52 1.725922 1 Zn dyz 39 1.615144 1 Zn dyy
41 -1.613347 1 Zn dzz 35 1.356298 1 Zn dzz
33 -1.342374 1 Zn dyy 109 1.153739 1 Zn gxxyz
116 1.156060 1 Zn gyyyz 118 1.157230 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.144598D+00
MO Center= -7.6D-01, 4.2D-15, 2.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.483695 1 Zn dxy 31 -3.778536 1 Zn dxy
49 2.380851 1 Zn dxy 38 1.945355 1 Zn dxz
32 -1.639405 1 Zn dxz 111 1.470629 1 Zn gxyyy
113 1.471189 1 Zn gxyzz 106 1.462142 1 Zn gxxxy
43 -1.353978 1 Zn dxy 50 1.032987 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.149444D+00
MO Center= -7.4D-01, -2.7D-15, 3.9D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.464455 1 Zn dxz 32 -3.760615 1 Zn dxz
50 2.359966 1 Zn dxz 37 -1.937007 1 Zn dxy
31 1.631630 1 Zn dxy 114 1.462905 1 Zn gxzzz
107 1.455498 1 Zn gxxxz 112 1.462337 1 Zn gxyyz
44 -1.347721 1 Zn dxz 49 -1.023926 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.208922D+00
MO Center= -3.8D-01, -2.8D-15, 4.3D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.798266 1 Zn dxx 132 2.482074 2 S s
4 -2.326346 1 Zn s 7 -2.266093 1 Zn s
36 2.202011 1 Zn dxx 139 2.137525 2 S px
5 -1.758551 1 Zn s 125 -1.762214 2 S s
24 -1.732777 1 Zn px 15 1.717781 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.360364D+00
MO Center= 5.0D-01, -1.0D-15, 6.5D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.419314 1 Zn s 125 -2.231084 2 S s
132 -2.022386 2 S s 36 -1.878847 1 Zn dxx
30 1.833402 1 Zn dxx 4 -1.566883 1 Zn s
24 1.264766 1 Zn px 124 1.261517 2 S s
139 1.138286 2 S px 151 -1.059782 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.585341D+00
MO Center= 1.4D+00, 3.5D-16, 4.6D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.750010 2 S s 125 7.534174 2 S s
151 -3.523753 2 S dxx 154 -3.488539 2 S dyy
156 -3.479690 2 S dzz 123 -3.043851 2 S s
145 -2.835452 2 S dxx 148 -2.822658 2 S dyy
150 -2.836118 2 S dzz 7 1.415305 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772329D+00
MO Center= -7.6D-01, 6.0D-15, 2.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351976 1 Zn fxxy 76 1.318287 1 Zn fyyy
78 1.316731 1 Zn fyzz 13 -1.170565 1 Zn py
81 -0.802032 1 Zn fxxy 86 -0.805142 1 Zn fyyy
88 -0.804613 1 Zn fyzz 72 0.586640 1 Zn fxxz
77 0.575101 1 Zn fyyz 79 0.570770 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.774816D+00
MO Center= -7.6D-01, -3.2D-16, 5.9D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.349986 1 Zn fxxz 77 1.318582 1 Zn fyyz
79 1.317023 1 Zn fzzz 14 -1.169731 1 Zn pz
82 -0.802798 1 Zn fxxz 87 -0.805149 1 Zn fyyz
89 -0.804610 1 Zn fzzz 71 -0.585775 1 Zn fxxy
76 -0.572742 1 Zn fyyy 78 -0.568341 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.891779D+00
MO Center= -6.5D-01, 3.8D-16, -5.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.541857 1 Zn fxyy 75 1.535190 1 Zn fxzz
70 1.368893 1 Zn fxxx 12 -1.279180 1 Zn px
80 -1.031744 1 Zn fxxx 7 -0.898254 1 Zn s
4 0.874311 1 Zn s 124 0.867128 2 S s
83 -0.828974 1 Zn fxyy 85 -0.827076 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.151011D+00
MO Center= -8.1D-01, 5.3D-14, 3.5D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.565594 1 Zn s 3 14.570157 1 Zn s
48 11.149115 1 Zn dxx 51 11.059843 1 Zn dyy
53 11.058211 1 Zn dzz 6 -10.774139 1 Zn s
5 9.082778 1 Zn s 57 5.948868 1 Zn dyy
59 5.949882 1 Zn dzz 54 5.911285 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.702881D+00
MO Center= -7.5D-01, -3.1D-16, -5.6D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.645814 1 Zn fyzz 88 -1.430127 1 Zn fyzz
77 1.031433 1 Zn fyyz 76 -0.882268 1 Zn fyyy
87 -0.557590 1 Zn fyyz 86 0.481139 1 Zn fyyy
79 -0.341776 1 Zn fzzz 89 0.186318 1 Zn fzzz
68 0.137832 1 Zn fyzz 67 0.053681 1 Zn fyyz
Vector 92 Occ=0.000000D+00 E= 4.702882D+00
MO Center= -7.5D-01, -5.5D-17, -4.4D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.646978 1 Zn fyyz 87 -1.430815 1 Zn fyyz
78 -1.028526 1 Zn fyzz 79 -0.881103 1 Zn fzzz
88 0.555872 1 Zn fyzz 89 0.480451 1 Zn fzzz
76 0.344682 1 Zn fyyy 86 -0.188035 1 Zn fyyy
67 0.137857 1 Zn fyyz 68 -0.053617 1 Zn fyzz
Vector 93 Occ=0.000000D+00 E= 4.706173D+00
MO Center= -7.5D-01, 8.2D-16, -1.3D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.080108 1 Zn fxyz 84 -2.222921 1 Zn fxyz
73 -1.104069 1 Zn fxyy 75 1.106227 1 Zn fxzz
83 0.600763 1 Zn fxyy 85 -0.603446 1 Zn fxzz
64 0.212410 1 Zn fxyz 155 0.072263 2 S dyz
63 -0.057510 1 Zn fxyy 65 0.057558 1 Zn fxzz
Vector 94 Occ=0.000000D+00 E= 4.706177D+00
MO Center= -7.5D-01, 8.4D-16, -8.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 2.210257 1 Zn fxyz 73 2.043276 1 Zn fxyy
75 -2.036813 1 Zn fxzz 84 -1.204196 1 Zn fxyz
83 -1.115476 1 Zn fxyy 85 1.107439 1 Zn fxzz
64 0.115066 1 Zn fxyz 63 0.106276 1 Zn fxyy
65 -0.106134 1 Zn fxzz 155 0.039143 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772025D+00
MO Center= -7.3D-01, 1.5D-16, -4.0D-17, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712207 1 Zn fxxy 81 -1.557818 1 Zn fxxy
72 1.176826 1 Zn fxxz 78 -0.694113 1 Zn fyzz
76 -0.688993 1 Zn fyyy 82 -0.675922 1 Zn fxxz
88 0.450884 1 Zn fyzz 86 0.448151 1 Zn fyyy
79 -0.303069 1 Zn fzzz 77 -0.288825 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.774940D+00
MO Center= -7.3D-01, 1.6D-16, -6.3D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.712854 1 Zn fxxz 82 -1.559886 1 Zn fxxz
71 -1.177104 1 Zn fxxy 79 -0.690917 1 Zn fzzz
77 -0.685997 1 Zn fyyz 81 0.676847 1 Zn fxxy
89 0.449382 1 Zn fzzz 87 0.446758 1 Zn fyyz
78 0.309674 1 Zn fyzz 76 0.295783 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.983140D+00
MO Center= -6.7D-01, 3.6D-16, -7.6D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.730866 1 Zn fxzz 73 1.719783 1 Zn fxyy
83 -1.609312 1 Zn fxyy 85 -1.615541 1 Zn fxzz
48 1.403821 1 Zn dxx 70 -1.400257 1 Zn fxxx
125 -1.278466 2 S s 139 0.919194 2 S px
15 0.786838 1 Zn px 80 0.753775 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.010584D+00
MO Center= -7.5D-01, 1.5D-16, 7.0D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.642143 1 Zn dyz 40 -2.668920 1 Zn dyz
109 -2.355527 1 Zn gxxyz 116 -2.355283 1 Zn gyyyz
118 -2.355466 1 Zn gyzzz 33 -1.882197 1 Zn dyy
35 1.882540 1 Zn dzz 39 1.379054 1 Zn dyy
41 -1.379702 1 Zn dzz 108 1.217088 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.010633D+00
MO Center= -7.5D-01, -1.9D-16, 5.5D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.764768 1 Zn dyz 40 -2.758796 1 Zn dyz
109 -2.434819 1 Zn gxxyz 116 -2.436495 1 Zn gyyyz
118 -2.432824 1 Zn gyzzz 33 1.827162 1 Zn dyy
35 -1.815005 1 Zn dzz 39 -1.351173 1 Zn dyy
41 1.317782 1 Zn dzz 108 -1.196196 1 Zn gxxyy
Vector 100 Occ=0.000000D+00 E= 6.035699D+00
MO Center= -7.6D-01, -3.6D-16, 8.7D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.917563 1 Zn dxy 37 -3.632728 1 Zn dxy
111 -3.162159 1 Zn gxyyy 113 -3.160959 1 Zn gxyzz
106 -3.127393 1 Zn gxxxy 32 2.133819 1 Zn dxz
38 -1.576306 1 Zn dxz 43 1.521200 1 Zn dxy
112 -1.374526 1 Zn gxyyz 114 -1.371142 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.039278D+00
MO Center= -7.6D-01, -1.1D-15, 2.0D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.918939 1 Zn dxz 38 -3.634301 1 Zn dxz
112 -3.162206 1 Zn gxyyz 114 -3.161002 1 Zn gxzzz
107 -3.128800 1 Zn gxxxz 31 -2.134416 1 Zn dxy
37 1.576988 1 Zn dxy 44 1.521795 1 Zn dxz
111 1.372585 1 Zn gxyyy 113 1.369228 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.116145D+00
MO Center= -8.0D-01, -4.8D-16, 7.5D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.284837 1 Zn dxx 36 -2.520810 1 Zn dxx
105 -2.080952 1 Zn gxxxx 117 1.947740 1 Zn gyyzz
33 -1.658354 1 Zn dyy 35 -1.664401 1 Zn dzz
7 1.606607 1 Zn s 132 -1.559554 2 S s
108 -1.217358 1 Zn gxxyy 39 1.210942 1 Zn dyy
Vector 103 Occ=0.000000D+00 E= 7.114041D+00
MO Center= -7.5D-01, -2.6D-16, -9.1D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.442628 1 Zn gxxyz 108 2.606058 1 Zn gxxyy
110 -2.370643 1 Zn gxxzz 116 -1.155389 1 Zn gyyyz
94 -0.859369 1 Zn gxxyz 118 -0.656370 1 Zn gyzzz
115 -0.430637 1 Zn gyyyy 93 -0.418793 1 Zn gxxyy
119 0.397696 1 Zn gzzzz 95 0.367007 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.114089D+00
MO Center= -7.5D-01, 4.5D-16, -1.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.979703 1 Zn gxxyz 108 -2.732366 1 Zn gxxyy
110 2.714548 1 Zn gxxzz 118 -0.848624 1 Zn gyzzz
116 -0.809056 1 Zn gyyyz 94 -0.786274 1 Zn gxxyz
115 0.513299 1 Zn gyyyy 95 -0.433197 1 Zn gxxzz
93 0.426848 1 Zn gxxyy 119 -0.393313 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.115415D+00
MO Center= -7.5D-01, -2.7D-16, 2.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.608008 1 Zn gxyyz 114 -1.953518 1 Zn gxzzz
113 -1.837422 1 Zn gxyzz 111 1.182561 1 Zn gxyyy
97 -1.044030 1 Zn gxyyz 106 -0.584858 1 Zn gxxxy
99 0.307951 1 Zn gxzzz 98 0.288928 1 Zn gxyzz
107 -0.255612 1 Zn gxxxz 96 -0.187968 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.115457D+00
MO Center= -7.5D-01, 6.9D-16, 1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.370801 1 Zn gxyzz 112 2.553977 1 Zn gxyyz
111 -2.279031 1 Zn gxyyy 98 -1.005682 1 Zn gxyzz
114 -0.497542 1 Zn gxzzz 97 -0.404105 1 Zn gxyyz
107 -0.363497 1 Zn gxxxz 96 0.360239 1 Zn gxyyy
106 0.159691 1 Zn gxxxy 99 0.077769 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.118064D+00
MO Center= -7.5D-01, -1.1D-15, 2.5D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.982869 1 Zn gyyzz 119 -0.794921 1 Zn gzzzz
102 -0.726233 1 Zn gyyzz 115 -0.728232 1 Zn gyyyy
4 -0.538517 1 Zn s 109 0.425591 1 Zn gxxyz
110 0.293973 1 Zn gxxzz 48 -0.206132 1 Zn dxx
51 -0.204951 1 Zn dyy 53 -0.205196 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.118101D+00
MO Center= -7.5D-01, -8.1D-16, 9.0D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.319790 1 Zn gyzzz 116 3.187389 1 Zn gyyyz
103 0.523569 1 Zn gyzzz 101 -0.503089 1 Zn gyyyz
109 0.390080 1 Zn gxxyz 108 0.216451 1 Zn gxxyy
110 -0.193184 1 Zn gxxzz 94 -0.061817 1 Zn gxxyz
117 0.044814 1 Zn gyyzz 115 -0.044047 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.118755D+00
MO Center= -7.5D-01, -3.2D-16, 1.7D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.177879 1 Zn gxxxy 113 -2.752183 1 Zn gxyzz
111 -2.192048 1 Zn gxyyy 114 -1.404926 1 Zn gxzzz
107 1.378472 1 Zn gxxxz 91 -0.495190 1 Zn gxxxy
98 0.440135 1 Zn gxyzz 96 0.351702 1 Zn gxyyy
99 0.224247 1 Zn gxzzz 92 -0.214799 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.120786D+00
MO Center= -7.5D-01, -1.8D-16, 5.0D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.209643 1 Zn gxxxz 114 -2.444461 1 Zn gxzzz
112 -2.094781 1 Zn gxyyz 113 1.755647 1 Zn gxyzz
106 -1.392371 1 Zn gxxxy 111 0.778124 1 Zn gxyyy
92 -0.500263 1 Zn gxxxz 99 0.391285 1 Zn gxzzz
97 0.336086 1 Zn gxyyz 98 -0.279488 1 Zn gxyzz
Vector 111 Occ=0.000000D+00 E= 7.144763D+00
MO Center= -7.5D-01, 1.5D-17, 9.5D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.272330 1 Zn gxxzz 108 3.066537 1 Zn gxxyy
105 -1.227428 1 Zn gxxxx 117 -0.844621 1 Zn gyyzz
95 -0.555607 1 Zn gxxzz 93 -0.523129 1 Zn gxxyy
119 -0.444825 1 Zn gzzzz 115 -0.410205 1 Zn gyyyy
3 0.372110 1 Zn s 48 -0.347750 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 7.835318D+00
MO Center= -7.9D-01, 1.2D-13, 7.3D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.723166 1 Zn s 3 26.552313 1 Zn s
6 -24.010924 1 Zn s 48 19.571777 1 Zn dxx
51 19.418041 1 Zn dyy 53 19.416217 1 Zn dzz
108 -17.274492 1 Zn gxxyy 110 -17.274248 1 Zn gxxzz
117 -17.268966 1 Zn gyyzz 39 -11.716958 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.204174D+01
MO Center= 1.4D+00, 1.5D-16, -2.0D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.030586 2 S s 125 3.353332 2 S s
122 -3.195033 2 S s 145 -2.351284 2 S dxx
148 -2.342285 2 S dyy 150 -2.344411 2 S dzz
123 1.840654 2 S s 154 -1.668688 2 S dyy
156 -1.667890 2 S dzz 151 -1.632103 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553835D+01
MO Center= -7.8D-01, -5.0D-14, -2.6D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.259316 1 Zn py 22 11.272468 1 Zn py
71 -9.169906 1 Zn fxxy 76 -9.149488 1 Zn fyyy
78 -9.148944 1 Zn fyzz 16 6.841116 1 Zn py
81 -5.994219 1 Zn fxxy 86 -6.001693 1 Zn fyyy
88 -6.001886 1 Zn fyzz 14 5.755099 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.553997D+01
MO Center= -7.8D-01, 1.0D-14, -4.9D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.245262 1 Zn pz 23 11.260510 1 Zn pz
72 -9.159743 1 Zn fxxz 77 -9.140236 1 Zn fyyz
79 -9.139708 1 Zn fzzz 17 6.833941 1 Zn pz
82 -5.987821 1 Zn fxxz 87 -5.995233 1 Zn fyyz
89 -5.995424 1 Zn fzzz 13 -5.748996 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.558998D+01
MO Center= -7.5D-01, 8.9D-15, 2.5D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.165419 1 Zn gxxyz 116 2.164945 1 Zn gyyyz
118 2.164548 1 Zn gyzzz 40 2.006203 1 Zn dyz
94 -1.439213 1 Zn gxxyz 101 -1.437359 1 Zn gyyyz
103 -1.436253 1 Zn gyzzz 108 1.017058 1 Zn gxxyy
34 -1.011942 1 Zn dyz 115 0.995045 1 Zn gyyyy
Vector 117 Occ=0.000000D+00 E= 1.559000D+01
MO Center= -7.5D-01, 9.5D-15, 5.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.922191 1 Zn gxxyz 116 1.921573 1 Zn gyyyz
118 1.921610 1 Zn gyzzz 40 1.780847 1 Zn dyz
94 -1.277546 1 Zn gxxyz 101 -1.275357 1 Zn gyyyz
103 -1.275460 1 Zn gyzzz 108 -1.084954 1 Zn gxxyy
110 1.081980 1 Zn gxxzz 115 -1.084098 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560383D+01
MO Center= -7.1D-01, -1.0D-13, -2.5D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.327022 1 Zn px 21 12.230393 1 Zn px
73 -10.041251 1 Zn fxyy 75 -10.036752 1 Zn fxzz
70 -9.856316 1 Zn fxxx 15 7.365350 1 Zn px
80 -6.440237 1 Zn fxxx 83 -6.406642 1 Zn fxyy
85 -6.408376 1 Zn fxzz 18 5.040031 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560620D+01
MO Center= -7.1D-01, 1.8D-13, 7.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.667467 1 Zn gxxxy 111 2.666088 1 Zn gxyyy
113 2.665938 1 Zn gxyzz 37 2.508210 1 Zn dxy
91 -1.753998 1 Zn gxxxy 96 -1.758348 1 Zn gxyyy
98 -1.757931 1 Zn gxyzz 31 -1.292352 1 Zn dxy
107 1.157545 1 Zn gxxxz 112 1.157244 1 Zn gxyyz
Vector 120 Occ=0.000000D+00 E= 1.560829D+01
MO Center= -7.1D-01, -7.6D-14, 1.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.665660 1 Zn gxxxz 112 2.664193 1 Zn gxyyz
114 2.664045 1 Zn gxzzz 38 2.506610 1 Zn dxz
92 -1.752486 1 Zn gxxxz 97 -1.756632 1 Zn gxyyz
99 -1.756213 1 Zn gxzzz 32 -1.292188 1 Zn dxz
14 -1.159905 1 Zn pz 106 -1.156760 1 Zn gxxxy
Vector 121 Occ=0.000000D+00 E= 1.565681D+01
MO Center= -7.3D-01, 9.6D-16, -1.2D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.833421 1 Zn gxxxx 36 1.690613 1 Zn dxx
117 -1.418510 1 Zn gyyzz 102 1.139222 1 Zn gyyzz
108 1.130270 1 Zn gxxyy 110 1.117663 1 Zn gxxzz
90 -1.076925 1 Zn gxxxx 30 -1.029405 1 Zn dxx
41 -0.787189 1 Zn dzz 7 -0.774563 1 Zn s
Vector 122 Occ=0.000000D+00 E= 1.573631D+01
MO Center= -7.5D-01, 1.8D-16, 7.1D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.101319 1 Zn fyyz 68 -1.540296 1 Zn fyzz
77 -1.199319 1 Zn fyyz 78 0.888021 1 Zn fyzz
69 -0.699492 1 Zn fzzz 66 0.520860 1 Zn fyyy
87 0.487090 1 Zn fyyz 79 0.400323 1 Zn fzzz
88 -0.351345 1 Zn fyzz 76 -0.289177 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.573631D+01
MO Center= -7.5D-01, 4.3D-16, 7.2D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.100020 1 Zn fyzz 67 1.551329 1 Zn fyyz
78 -1.200527 1 Zn fyzz 77 -0.877791 1 Zn fyyz
66 -0.700798 1 Zn fyyy 69 -0.509828 1 Zn fzzz
88 0.485543 1 Zn fyzz 76 0.399118 1 Zn fyyy
87 0.364466 1 Zn fyyz 79 0.299408 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.573992D+01
MO Center= -7.5D-01, -1.3D-15, 2.9D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.488583 1 Zn fxyz 74 -1.994540 1 Zn fxyz
63 1.229557 1 Zn fxyy 65 -1.213643 1 Zn fxzz
84 0.813479 1 Zn fxyz 75 0.725695 1 Zn fxzz
73 -0.671164 1 Zn fxyy 83 0.307772 1 Zn fxyy
85 -0.261942 1 Zn fxzz 108 -0.048649 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, 1.1D-15, 1.9D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.443293 1 Zn fxyz 63 -1.745459 1 Zn fxyy
65 1.743199 1 Zn fxzz 74 -1.396913 1 Zn fxyz
75 -1.001156 1 Zn fxzz 73 0.993427 1 Zn fxyy
84 0.569735 1 Zn fxyz 83 -0.409998 1 Zn fxyy
85 0.403499 1 Zn fxzz
Vector 126 Occ=0.000000D+00 E= 1.576136D+01
MO Center= -7.7D-01, 1.5D-14, 3.9D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.635945 1 Zn gyyzz 108 7.497688 1 Zn gxxyy
110 7.511718 1 Zn gxxzz 6 7.043076 1 Zn s
4 -4.397912 1 Zn s 33 -4.015453 1 Zn dyy
35 -4.022475 1 Zn dzz 30 -3.947949 1 Zn dxx
115 3.811246 1 Zn gyyyy 119 3.825341 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577508D+01
MO Center= -7.6D-01, 1.4D-15, 1.1D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473551 1 Zn fxxy 71 -1.268932 1 Zn fxxy
62 1.073245 1 Zn fxxz 81 0.721220 1 Zn fxxy
68 -0.614251 1 Zn fyzz 66 -0.605360 1 Zn fyyy
72 -0.550577 1 Zn fxxz 78 0.529588 1 Zn fyzz
76 0.524505 1 Zn fyyy 82 0.312919 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577656D+01
MO Center= -7.6D-01, 4.2D-16, 1.1D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474090 1 Zn fxxz 72 -1.265324 1 Zn fxxz
61 -1.073478 1 Zn fxxy 82 0.724068 1 Zn fxxz
69 -0.609555 1 Zn fzzz 67 -0.601015 1 Zn fyyz
71 0.549007 1 Zn fxxy 79 0.531031 1 Zn fzzz
77 0.526149 1 Zn fyyz 81 -0.314174 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590177D+01
MO Center= -8.0D-01, -1.4D-17, -8.5D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.114678 1 Zn px 70 -2.069727 1 Zn fxxx
65 -1.690410 1 Zn fxzz 63 -1.676714 1 Zn fxyy
21 1.654252 1 Zn px 83 -1.542194 1 Zn fxyy
85 -1.545430 1 Zn fxzz 15 1.329733 1 Zn px
60 1.005147 1 Zn fxxx 18 0.899069 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.723310D+01
MO Center= 1.4D+00, -2.7D-17, -9.9D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261491 2 S py 127 -1.111985 2 S py
137 -0.865996 2 S py 131 0.547341 2 S pz
140 0.538257 2 S py 128 -0.482472 2 S pz
138 -0.375742 2 S pz 143 -0.366867 2 S py
141 0.233541 2 S pz 134 0.215535 2 S py
Vector 131 Occ=0.000000D+00 E= 1.725582D+01
MO Center= 1.4D+00, -9.7D-17, 2.3D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261865 2 S pz 128 -1.111825 2 S pz
138 -0.867070 2 S pz 130 -0.547503 2 S py
141 0.538581 2 S pz 127 0.482403 2 S py
137 0.376208 2 S py 144 -0.366619 2 S pz
140 -0.233682 2 S py 135 0.215390 2 S pz
Vector 132 Occ=0.000000D+00 E= 1.745558D+01
MO Center= 1.4D+00, 1.2D-17, -6.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398327 2 S px 126 -1.213631 2 S px
136 -1.070661 2 S px 139 0.923008 2 S px
12 0.815585 1 Zn px 15 0.611435 1 Zn px
21 0.564171 1 Zn px 70 -0.550773 1 Zn fxxx
83 -0.488719 1 Zn fxyy 85 -0.488701 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943887D+01
MO Center= -7.5D-01, 8.9D-15, 1.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 6.105719 1 Zn gxxyz 109 -3.304427 1 Zn gxxyz
93 3.019347 1 Zn gxxyy 95 -2.676018 1 Zn gxxzz
101 -2.066217 1 Zn gyyyz 108 -1.635316 1 Zn gxxyy
110 1.447028 1 Zn gxxzz 116 1.118985 1 Zn gyyyz
100 -0.478466 1 Zn gyyyy 104 0.470852 1 Zn gzzzz
Vector 134 Occ=0.000000D+00 E= 1.943891D+01
MO Center= -7.5D-01, -7.5D-15, 3.0D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 5.680707 1 Zn gxxyz 109 -3.074413 1 Zn gxxyz
93 -3.045711 1 Zn gxxyy 95 3.044261 1 Zn gxxzz
110 -1.651785 1 Zn gxxzz 102 -1.642117 1 Zn gyyzz
108 1.644124 1 Zn gxxyy 103 -1.021550 1 Zn gyzzz
117 0.884803 1 Zn gyyzz 101 -0.872191 1 Zn gyyyz
Vector 135 Occ=0.000000D+00 E= 1.943904D+01
MO Center= -7.5D-01, 4.8D-15, -3.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.758992 1 Zn gxyyz 112 -4.199625 1 Zn gxyyz
99 -2.342808 1 Zn gxzzz 98 -2.269520 1 Zn gxyzz
96 1.315985 1 Zn gxyyy 114 1.268448 1 Zn gxzzz
113 1.229157 1 Zn gxyzz 111 -0.711666 1 Zn gxyyy
91 -0.561353 1 Zn gxxxy 106 0.304952 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943906D+01
MO Center= -7.5D-01, -5.6D-15, -1.7D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.497366 1 Zn gxyzz 113 -4.058508 1 Zn gxyzz
97 2.991714 1 Zn gxyyz 96 -2.665626 1 Zn gxyyy
112 -1.618935 1 Zn gxyyz 111 1.442691 1 Zn gxyyy
99 -0.615675 1 Zn gxzzz 92 -0.383011 1 Zn gxxxz
114 0.333734 1 Zn gxzzz 107 0.208088 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943976D+01
MO Center= -7.5D-01, -4.6D-16, -3.4D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.967404 1 Zn gyzzz 101 -3.390531 1 Zn gyyyz
118 -2.148222 1 Zn gyzzz 116 1.835349 1 Zn gyyyz
94 -1.728850 1 Zn gxxyz 109 0.935493 1 Zn gxxyz
93 -0.869402 1 Zn gxxyy 95 0.766496 1 Zn gxxzz
108 0.469847 1 Zn gxxyy 110 -0.415349 1 Zn gxxzz
Vector 138 Occ=0.000000D+00 E= 1.943977D+01
MO Center= -7.5D-01, -7.8D-16, 1.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.500617 1 Zn gyyzz 117 -2.963870 1 Zn gyyzz
94 1.708331 1 Zn gxxyz 104 -1.066066 1 Zn gzzzz
109 -0.924398 1 Zn gxxyz 93 -0.901932 1 Zn gxxyy
95 0.905612 1 Zn gxxzz 100 -0.764512 1 Zn gyyyy
119 0.584383 1 Zn gzzzz 101 -0.509905 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944203D+01
MO Center= -7.5D-01, -1.3D-16, 9.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.720798 1 Zn gxxxy 98 -3.191535 1 Zn gxyzz
96 -2.648393 1 Zn gxyyy 106 -2.020660 1 Zn gxxxy
113 1.723962 1 Zn gxyzz 92 1.614474 1 Zn gxxxz
99 -1.588913 1 Zn gxzzz 111 1.429944 1 Zn gxyyy
107 -0.876775 1 Zn gxxxz 114 0.858516 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944342D+01
MO Center= -7.5D-01, -8.6D-19, 1.4D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.743305 1 Zn gxxxz 99 -2.893853 1 Zn gxzzz
97 -2.522915 1 Zn gxyyz 107 -2.032801 1 Zn gxxxz
98 1.995078 1 Zn gxyzz 91 -1.624258 1 Zn gxxxy
114 1.563051 1 Zn gxzzz 112 1.362246 1 Zn gxyyz
113 -1.078496 1 Zn gxyzz 96 0.955552 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.945799D+01
MO Center= -7.5D-01, -2.0D-17, 5.4D-18, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.012328 1 Zn gxxzz 93 3.737540 1 Zn gxxyy
110 -2.180986 1 Zn gxxzz 108 -2.032244 1 Zn gxxyy
90 -1.303639 1 Zn gxxxx 102 -0.974487 1 Zn gyyzz
105 0.721247 1 Zn gxxxx 104 -0.510589 1 Zn gzzzz
117 0.507929 1 Zn gyyzz 100 -0.464780 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491699D+01
MO Center= -7.5D-01, -4.9D-16, 6.1D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.169686 1 Zn py 14 3.979262 1 Zn pz
71 -3.692268 1 Zn fxxy 76 -3.694827 1 Zn fyyy
78 -3.694846 1 Zn fyzz 61 -3.431985 1 Zn fxxy
66 -3.430877 1 Zn fyyy 68 -3.430883 1 Zn fyzz
22 2.641556 1 Zn py 10 1.611361 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491839D+01
MO Center= -7.5D-01, 1.7D-16, -1.9D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.169882 1 Zn pz 13 -3.979347 1 Zn py
72 -3.692435 1 Zn fxxz 77 -3.694975 1 Zn fyyz
79 -3.694956 1 Zn fzzz 62 -3.431974 1 Zn fxxz
67 -3.430877 1 Zn fyyz 69 -3.430895 1 Zn fzzz
23 2.641717 1 Zn pz 11 1.611374 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.500988D+01
MO Center= -7.5D-01, -2.5D-16, 1.4D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124563 1 Zn px 70 -4.133280 1 Zn fxxx
73 -4.096814 1 Zn fxyy 75 -4.096836 1 Zn fxzz
60 -3.746255 1 Zn fxxx 63 -3.758027 1 Zn fxyy
65 -3.758048 1 Zn fxzz 21 2.974291 1 Zn px
15 1.795035 1 Zn px 9 1.766630 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150601D+01
MO Center= -7.5D-01, -5.1D-16, -8.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.060382 1 Zn dyz 34 -16.785339 1 Zn dyz
94 14.240762 1 Zn gxxyz 101 14.241014 1 Zn gyyyz
103 14.241011 1 Zn gyzzz 109 10.557600 1 Zn gxxyz
116 10.557631 1 Zn gyyyz 118 10.557623 1 Zn gyzzz
40 -9.320638 1 Zn dyz 45 2.525587 1 Zn dyy
Vector 146 Occ=0.000000D+00 E= 4.150602D+01
MO Center= -7.5D-01, 4.1D-16, -6.1D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.085484 1 Zn dyy 47 -10.975734 1 Zn dzz
33 -8.436206 1 Zn dyy 35 8.349769 1 Zn dzz
95 -7.153900 1 Zn gxxzz 100 7.156558 1 Zn gyyyy
93 7.087402 1 Zn gxxyy 104 -7.084994 1 Zn gzzzz
110 -5.302639 1 Zn gxxzz 115 5.306218 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.151387D+01
MO Center= -7.5D-01, 5.0D-16, 2.3D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.720479 1 Zn dxy 31 -15.795916 1 Zn dxy
91 13.378396 1 Zn gxxxy 96 13.380549 1 Zn gxyyy
98 13.380540 1 Zn gxyzz 106 9.933613 1 Zn gxxxy
111 9.931085 1 Zn gxyyy 113 9.931090 1 Zn gxyzz
44 8.993375 1 Zn dxz 37 -8.733410 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151534D+01
MO Center= -7.5D-01, -5.5D-16, 2.4D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.720497 1 Zn dxz 32 -15.795859 1 Zn dxz
92 13.378384 1 Zn gxxxz 97 13.380569 1 Zn gxyyz
99 13.380560 1 Zn gxzzz 107 9.933602 1 Zn gxxxz
112 9.931036 1 Zn gxyyz 114 9.931040 1 Zn gxzzz
43 -8.993383 1 Zn dxy 38 -8.733480 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153662D+01
MO Center= -7.5D-01, 1.8D-16, -4.3D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.042301 1 Zn dxx 30 -9.980160 1 Zn dxx
90 8.420287 1 Zn gxxxx 102 -8.420680 1 Zn gyyzz
47 -6.631244 1 Zn dzz 45 -6.380104 1 Zn dyy
105 6.273712 1 Zn gxxxx 117 -6.269391 1 Zn gyyzz
36 -5.473436 1 Zn dxx 35 5.089446 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.651029D+01
MO Center= -7.6D-01, -9.4D-15, -5.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.109287 1 Zn gxxyy 110 28.110528 1 Zn gxxzz
117 28.116813 1 Zn gyyzz 30 -21.375990 1 Zn dxx
33 -21.388813 1 Zn dyy 35 -21.390762 1 Zn dzz
93 20.713466 1 Zn gxxyy 95 20.715050 1 Zn gxxzz
102 20.720166 1 Zn gyyzz 6 17.286183 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457254D+01
MO Center= -7.5D-01, -1.7D-14, -8.5D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877739 1 Zn s 30 -26.250139 1 Zn dxx
33 -26.230978 1 Zn dyy 35 -26.230970 1 Zn dzz
108 25.424250 1 Zn gxxyy 110 25.424250 1 Zn gxxzz
117 25.416672 1 Zn gyyzz 3 20.814338 1 Zn s
6 20.064605 1 Zn s 5 -15.675158 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945497D+02
MO Center= 1.4D+00, -1.6D-18, 8.4D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948908 2 S s 122 -1.733900 2 S s
120 -1.553666 2 S s 124 1.171044 2 S s
123 0.862879 2 S s 125 0.799642 2 S s
145 -0.577860 2 S dxx 148 -0.576493 2 S dyy
150 -0.576509 2 S dzz 154 -0.391231 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.496840D+02
MO Center= -7.5D-01, 1.6D-19, 1.1D-19, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028597 1 Zn s
Vector 2 Occ=1.000000D+00 E=-9.014398D+01
MO Center= 1.4D+00, 1.9D-18, -3.1D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654170 2 S s 120 0.410869 2 S s
Vector 3 Occ=1.000000D+00 E=-4.318014D+01
MO Center= -7.5D-01, -1.4D-17, 3.0D-16, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980284 1 Zn s 3 -0.049756 1 Zn s
108 0.029558 1 Zn gxxyy 110 0.029543 1 Zn gxxzz
117 0.029551 1 Zn gyyzz 4 0.025794 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.816240D+01
MO Center= -7.5D-01, -6.1D-16, -2.3D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.915930 1 Zn py 11 0.397402 1 Zn pz
Vector 5 Occ=1.000000D+00 E=-3.816214D+01
MO Center= -7.5D-01, -1.3D-15, 3.1D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.915931 1 Zn pz 10 -0.397402 1 Zn py
Vector 6 Occ=1.000000D+00 E=-3.816128D+01
MO Center= -7.5D-01, 1.9D-15, -3.1D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998423 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.509199D+00
MO Center= 1.4D+00, -5.0D-18, 7.5D-17, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595030 2 S s 122 0.518043 2 S s
121 -0.320582 2 S s 120 -0.119684 2 S s
124 0.030785 2 S s
Vector 8 Occ=1.000000D+00 E=-6.427243D+00
MO Center= 1.4D+00, 4.1D-16, -1.5D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708858 2 S px 126 0.379033 2 S px
136 0.055506 2 S px
Vector 9 Occ=1.000000D+00 E=-6.421574D+00
MO Center= 1.4D+00, -1.3D-16, 3.1D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.650626 2 S pz 128 0.348609 2 S pz
130 -0.282286 2 S py 127 -0.151250 2 S py
138 0.048073 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.418407D+00
MO Center= 1.4D+00, -3.1D-16, -1.6D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.650495 2 S py 127 0.346834 2 S py
131 0.282229 2 S pz 128 0.150480 2 S pz
137 0.051504 2 S py
Vector 11 Occ=1.000000D+00 E=-5.382622D+00
MO Center= -7.6D-01, -1.4D-16, 4.7D-16, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639298 1 Zn s 4 0.364609 1 Zn s
30 0.168662 1 Zn dxx 33 0.168936 1 Zn dyy
35 0.168652 1 Zn dzz 5 -0.116069 1 Zn s
48 0.097192 1 Zn dxx 51 0.096775 1 Zn dyy
53 0.096733 1 Zn dzz 2 -0.075998 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.761574D+00
MO Center= -7.5D-01, -3.2D-15, -1.6D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.891427 1 Zn py 14 0.386775 1 Zn pz
22 -0.035959 1 Zn py 19 -0.029133 1 Zn py
71 0.025220 1 Zn fxxy 76 0.025177 1 Zn fyyy
78 0.025120 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.761038D+00
MO Center= -7.5D-01, -1.8D-14, 5.1D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974040 1 Zn px 21 -0.037130 1 Zn px
18 -0.032430 1 Zn px 73 0.025816 1 Zn fxyy
75 0.025675 1 Zn fxzz 70 0.025366 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760756D+00
MO Center= -7.5D-01, 2.1D-14, -4.9D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891476 1 Zn pz 13 -0.386796 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025275 1 Zn fxxz 77 0.025208 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832122D-01
MO Center= 1.7D-01, -1.8D-15, -5.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.691006 1 Zn dxx 124 0.444051 2 S s
33 -0.356531 1 Zn dyy 35 -0.337676 1 Zn dzz
123 -0.239932 2 S s 125 0.205668 2 S s
122 -0.140080 2 S s 48 0.088216 1 Zn dxx
121 0.066378 2 S s 7 -0.059919 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522780D-01
MO Center= -7.5D-01, -5.4D-15, 1.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531521 1 Zn dxz 31 -0.664498 1 Zn dxy
50 0.182715 1 Zn dxz 49 -0.079276 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517300D-01
MO Center= -7.5D-01, -3.3D-15, 8.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157695 1 Zn dyz 33 -0.605692 1 Zn dyy
35 0.605595 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069939 1 Zn dyy 53 0.069941 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, -8.6D-17, -4.6D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211143 1 Zn dyz 35 -0.582413 1 Zn dzz
33 0.575150 1 Zn dyy 52 0.139783 1 Zn dyz
51 0.067636 1 Zn dyy 53 -0.065964 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515961D-01
MO Center= -7.5D-01, 5.1D-15, -4.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532792 1 Zn dxy 32 0.665049 1 Zn dxz
49 0.183958 1 Zn dxy 50 0.079816 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180761D-01
MO Center= 3.6D-01, 5.4D-15, -1.8D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660558 1 Zn dxx 124 -0.498160 2 S s
35 -0.342605 1 Zn dzz 33 -0.334495 1 Zn dyy
123 0.265691 2 S s 125 -0.237273 2 S s
122 0.156213 2 S s 121 -0.073864 2 S s
48 0.070918 1 Zn dxx 151 -0.054053 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955981D-01
MO Center= 6.5D-01, -4.7D-15, 1.1D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405544 2 S px 4 0.355559 1 Zn s
125 0.203009 2 S s 136 0.197317 2 S px
124 0.182841 2 S s 3 0.178573 1 Zn s
129 -0.140766 2 S px 142 0.124453 2 S px
123 -0.097348 2 S s 6 -0.081502 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231340D-01
MO Center= 1.3D+00, 3.6D-15, -7.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533782 2 S pz 144 0.279205 2 S pz
138 0.254088 2 S pz 140 -0.231601 2 S py
131 -0.174743 2 S pz 32 -0.133198 1 Zn dxz
143 -0.121139 2 S py 137 -0.110241 2 S py
128 -0.091124 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552832D-01
MO Center= -6.6D-01, -6.6D-15, -2.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351101 2 S px 4 0.331681 1 Zn s
15 0.204333 1 Zn px 142 -0.187556 2 S px
18 0.177853 1 Zn px 136 -0.164892 2 S px
30 -0.139896 1 Zn dxx 3 0.133272 1 Zn s
129 0.114345 2 S px 24 0.106452 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449176D-01
MO Center= 1.1D+00, 4.1D-15, 1.1D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441060 2 S py 143 0.361410 2 S py
137 0.208012 2 S py 141 0.191364 2 S pz
144 0.156812 2 S pz 130 -0.150748 2 S py
16 0.113887 1 Zn py 31 -0.105208 1 Zn dxy
19 0.098320 1 Zn py 138 0.090254 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117921D-01
MO Center= -7.8D-01, -7.6D-14, 1.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489747 1 Zn pz 17 0.351061 1 Zn pz
20 0.294372 1 Zn pz 25 -0.212509 1 Zn py
141 -0.182920 2 S pz 144 -0.181509 2 S pz
16 -0.152415 1 Zn py 19 -0.127635 1 Zn py
138 -0.083881 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079458D-01
MO Center= -6.0D-01, -6.1D-15, 2.5D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522460 1 Zn py 16 0.331282 1 Zn py
19 0.277246 1 Zn py 143 -0.266568 2 S py
140 -0.238050 2 S py 26 0.226704 1 Zn pz
17 0.143671 1 Zn pz 20 0.120389 1 Zn pz
144 -0.115662 2 S pz 141 -0.103291 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362812D-01
MO Center= 1.2D-01, 4.6D-13, -4.0D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130792 1 Zn s 24 1.075221 1 Zn px
132 -0.843818 2 S s 8 0.408679 1 Zn s
125 -0.393484 2 S s 27 0.377496 1 Zn px
133 0.258156 2 S px 124 -0.239451 2 S s
142 0.149035 2 S px 139 0.120726 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232753D-01
MO Center= -2.2D+00, -1.8D-12, 4.1D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859454 1 Zn s 132 0.690456 2 S s
4 0.602902 1 Zn s 24 -0.584935 1 Zn px
142 -0.285800 2 S px 5 0.260090 1 Zn s
27 -0.242462 1 Zn px 133 -0.214623 2 S px
30 -0.171920 1 Zn dxx 125 0.152496 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592248D-02
MO Center= -4.0D-01, 7.5D-13, -1.8D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.936951 1 Zn pz 28 -0.404048 1 Zn py
17 -0.240556 1 Zn pz 26 -0.207105 1 Zn pz
135 0.198609 2 S pz 20 -0.195902 1 Zn pz
56 -0.138759 1 Zn dxz 16 0.103584 1 Zn py
25 0.089352 1 Zn py 134 -0.084905 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560869D-02
MO Center= -1.7D-01, -7.7D-14, 1.0D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.837932 1 Zn py 29 0.360518 1 Zn pz
16 -0.279871 1 Zn py 134 0.280306 2 S py
19 -0.226785 1 Zn py 25 -0.135686 1 Zn py
55 -0.123476 1 Zn dxy 135 0.121415 2 S pz
17 -0.120590 1 Zn pz 20 -0.097804 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456425D-02
MO Center= 2.1D+00, 1.7D-12, -1.4D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029457 1 Zn s 132 -2.667390 2 S s
24 1.794560 1 Zn px 142 0.957212 2 S px
133 -0.513404 2 S px 27 -0.327120 1 Zn px
8 -0.321440 1 Zn s 59 -0.291844 1 Zn dzz
54 -0.227399 1 Zn dxx 57 -0.223163 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880734D-02
MO Center= -7.0D-01, -5.5D-12, 1.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749362 2 S s 133 -2.304567 2 S px
24 -1.827673 1 Zn px 7 -1.640045 1 Zn s
27 1.121025 1 Zn px 59 -0.493527 1 Zn dzz
57 -0.401391 1 Zn dyy 8 -0.320936 1 Zn s
54 -0.276606 1 Zn dxx 51 -0.236479 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, -9.3D-13, -4.0D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862445 2 S py 143 -0.847432 2 S py
135 0.813190 2 S pz 28 -0.755926 1 Zn py
55 0.406566 1 Zn dxy 144 -0.370231 2 S pz
29 -0.329718 1 Zn pz 25 -0.321694 1 Zn py
140 -0.229450 2 S py 56 0.177314 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424882D-02
MO Center= 6.7D-01, 3.8D-12, -8.6D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030765 2 S pz 144 -0.993324 2 S pz
134 -0.885692 2 S py 29 -0.651502 1 Zn pz
26 -0.469259 1 Zn pz 143 0.432995 2 S py
56 0.365700 1 Zn dxz 28 0.284485 1 Zn py
25 0.204240 1 Zn py 17 0.187216 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179147D-02
MO Center= 3.9D-01, 6.7D-13, -1.4D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.041369 2 S s 8 -2.158849 1 Zn s
24 -1.443084 1 Zn px 27 -1.006248 1 Zn px
142 -0.802698 2 S px 133 -0.734795 2 S px
59 -0.694932 1 Zn dzz 125 -0.677701 2 S s
58 0.653063 1 Zn dyz 54 -0.608831 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892801D-02
MO Center= -6.7D-01, -3.0D-14, 8.9D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210027 1 Zn dyz 57 -0.647316 1 Zn dyy
59 0.647053 1 Zn dzz 155 0.120971 2 S dyz
52 -0.108618 1 Zn dyz 40 -0.105128 1 Zn dyz
34 -0.072781 1 Zn dyz 154 -0.064671 2 S dyy
156 0.064727 2 S dzz 51 0.058046 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834793D-02
MO Center= -2.7D-01, -1.6D-13, 2.9D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.867970 2 S s 8 -1.451535 1 Zn s
58 -1.112104 1 Zn dyz 57 -1.050189 1 Zn dyy
24 -0.905855 1 Zn px 7 0.731429 1 Zn s
54 -0.693147 1 Zn dxx 133 -0.631461 2 S px
125 -0.444784 2 S s 27 -0.425900 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439455D-02
MO Center= -1.2D+00, -1.1D-12, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073126 1 Zn s 132 -6.892267 2 S s
133 3.367361 2 S px 8 -2.654189 1 Zn s
24 2.170918 1 Zn px 59 -1.300995 1 Zn dzz
57 -1.239252 1 Zn dyy 54 -1.189866 1 Zn dxx
125 0.984900 2 S s 27 0.588568 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546245D-02
MO Center= -6.0D-01, 8.1D-14, 1.5D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892745 1 Zn dxy 56 0.820854 1 Zn dxz
28 0.584255 1 Zn py 143 -0.564653 2 S py
134 -0.318796 2 S py 16 0.258685 1 Zn py
29 0.253313 1 Zn pz 144 -0.244891 2 S pz
152 -0.245115 2 S dxy 25 -0.237384 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024460D-02
MO Center= -7.0D-01, 1.3D-12, -3.0D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708730 1 Zn dxz 55 -0.740848 1 Zn dxy
29 0.706501 1 Zn pz 26 -0.541878 1 Zn pz
144 -0.404257 2 S pz 17 0.375971 1 Zn pz
135 -0.374580 2 S pz 28 -0.306463 1 Zn py
20 0.296558 1 Zn pz 153 -0.263303 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.981848D-02
MO Center= -3.2D-01, 5.1D-14, -1.2D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127737 1 Zn py 26 0.923271 1 Zn pz
28 -0.895438 1 Zn py 55 0.853974 1 Zn dxy
16 -0.835085 1 Zn py 19 -0.672680 1 Zn py
29 -0.388644 1 Zn pz 56 0.370411 1 Zn dxz
17 -0.362316 1 Zn pz 134 -0.317651 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173747D-02
MO Center= -3.4D-01, 1.0D-12, -2.3D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040963 1 Zn pz 56 1.089298 1 Zn dxz
25 -0.885626 1 Zn py 29 -0.820187 1 Zn pz
17 -0.781184 1 Zn pz 20 -0.630415 1 Zn pz
144 -0.495951 2 S pz 55 -0.472723 1 Zn dxy
28 0.355860 1 Zn py 16 0.339016 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.812071D-02
MO Center= 4.0D-02, -2.4D-13, 4.4D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798839 2 S s 7 8.688003 1 Zn s
24 6.065621 1 Zn px 133 4.594462 2 S px
54 1.350424 1 Zn dxx 4 1.048110 1 Zn s
15 -1.023376 1 Zn px 18 -0.921644 1 Zn px
27 -0.840238 1 Zn px 5 0.716718 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212136D-01
MO Center= 1.1D+00, 4.5D-14, -6.4D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.917552 1 Zn s 132 -5.259738 2 S s
24 4.205483 1 Zn px 125 -3.738808 2 S s
142 3.193449 2 S px 57 -2.584783 1 Zn dyy
59 -2.592209 1 Zn dzz 4 -1.559666 1 Zn s
5 -1.546033 1 Zn s 8 -1.160554 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756100D-01
MO Center= -1.1D+00, 1.1D-12, -1.6D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109139 1 Zn s 54 -6.368867 1 Zn dxx
132 4.715363 2 S s 57 -3.893928 1 Zn dyy
59 -3.909687 1 Zn dzz 24 -2.937927 1 Zn px
8 -2.567690 1 Zn s 142 -2.492001 2 S px
5 -2.075105 1 Zn s 125 2.041109 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862475D-01
MO Center= 1.4D+00, -8.7D-13, -3.8D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834705 2 S py 134 -2.269842 2 S py
144 1.230918 2 S pz 135 -0.985527 2 S pz
140 -0.983728 2 S py 28 0.509132 1 Zn py
141 -0.427164 2 S pz 29 0.221101 1 Zn pz
152 0.208368 2 S dxy 49 -0.184442 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110504D-01
MO Center= 1.5D+00, -7.0D-14, 1.6D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695455 2 S pz 135 -2.107901 2 S pz
143 -1.170547 2 S py 134 0.915486 2 S py
141 -0.909367 2 S pz 29 0.446609 1 Zn pz
140 0.394909 2 S py 153 0.327467 2 S dxz
28 -0.193934 1 Zn py 50 -0.154967 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220230D-01
MO Center= 4.5D-01, -9.8D-16, -8.1D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152774 1 Zn s 132 -8.167938 2 S s
133 4.232198 2 S px 24 3.925964 1 Zn px
57 -2.611803 1 Zn dyy 59 -2.593033 1 Zn dzz
142 -1.820634 2 S px 125 1.408514 2 S s
8 -1.193360 1 Zn s 139 0.914595 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766968D-01
MO Center= 1.3D+00, 6.2D-15, -5.9D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075474 2 S dyz 154 -0.574818 2 S dyy
156 0.574815 2 S dzz 58 -0.321498 1 Zn dyz
149 0.206311 2 S dyz 57 0.171895 1 Zn dyy
59 -0.171771 1 Zn dzz 148 -0.110273 2 S dyy
150 0.110267 2 S dzz 84 0.101061 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892495D-01
MO Center= 1.3D+00, -1.4D-14, -6.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156243 2 S s 155 1.124722 2 S dyz
156 -0.871298 2 S dzz 124 -0.540676 2 S s
132 -0.456354 2 S s 151 -0.412848 2 S dxx
54 -0.380745 1 Zn dxx 58 -0.323575 1 Zn dyz
24 -0.304984 1 Zn px 149 0.211249 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999367D-01
MO Center= 1.2D+00, -8.1D-14, 6.7D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417507 2 S s 132 -2.699621 2 S s
124 -2.189401 2 S s 7 2.149309 1 Zn s
151 -1.874833 2 S dxx 54 -1.842621 1 Zn dxx
154 -1.449207 2 S dyy 156 -1.221656 2 S dzz
24 -0.979969 1 Zn px 59 -0.808011 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203332D-01
MO Center= 7.9D-01, -1.4D-14, -7.4D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611272 1 Zn dxy 152 1.316114 2 S dxy
143 -1.086966 2 S py 49 -0.846292 1 Zn dxy
56 0.698989 1 Zn dxz 153 0.570949 2 S dxz
144 -0.471483 2 S pz 31 0.443553 1 Zn dxy
50 -0.367137 1 Zn dxz 146 0.266968 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314892D-01
MO Center= 7.7D-01, 3.2D-15, -1.0D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677722 1 Zn dxz 144 -1.267467 2 S pz
153 1.273249 2 S dxz 50 -0.877297 1 Zn dxz
55 -0.727810 1 Zn dxy 143 0.549890 2 S py
152 -0.552345 2 S dxy 32 0.454918 1 Zn dxz
49 0.380573 1 Zn dxy 135 0.335971 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827330D-01
MO Center= -1.4D-01, 2.7D-16, -3.9D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.913393 2 S s 7 -2.867798 1 Zn s
4 2.601517 1 Zn s 5 2.456784 1 Zn s
57 2.188015 1 Zn dyy 142 -2.081669 2 S px
52 -1.564095 1 Zn dyz 59 1.360428 1 Zn dzz
24 -1.330990 1 Zn px 124 -1.195212 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899084D-01
MO Center= -7.6D-01, 3.9D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876204 1 Zn dyz 58 -1.070713 1 Zn dyz
51 -1.002929 1 Zn dyy 53 1.002858 1 Zn dzz
34 -0.960289 1 Zn dyz 57 0.572471 1 Zn dyy
59 -0.572191 1 Zn dzz 33 0.513258 1 Zn dyy
35 -0.513355 1 Zn dzz 40 0.489122 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, -4.1D-17, -6.2D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938826 2 S s 7 -3.535362 1 Zn s
4 3.212351 1 Zn s 5 2.905856 1 Zn s
142 -2.592833 2 S px 59 2.480609 1 Zn dzz
57 1.808828 1 Zn dyy 24 -1.616900 1 Zn px
124 -1.467530 2 S s 132 1.470586 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623629D-01
MO Center= -4.3D-01, -1.6D-16, -4.6D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551976 1 Zn dxy 55 -1.355365 1 Zn dxy
31 -1.234722 1 Zn dxy 50 1.107087 1 Zn dxz
152 0.779082 2 S dxy 37 0.631612 1 Zn dxy
56 -0.587975 1 Zn dxz 32 -0.535640 1 Zn dxz
153 0.337981 2 S dxz 134 0.315266 2 S py
Vector 58 Occ=0.000000D+00 E= 5.728370D-01
MO Center= -4.0D-01, 4.9D-15, -8.1D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.534636 1 Zn dxz 56 -1.351167 1 Zn dxz
32 -1.211360 1 Zn dxz 49 -1.099574 1 Zn dxy
153 0.780273 2 S dxz 38 0.615059 1 Zn dxz
55 0.586166 1 Zn dxy 31 0.525513 1 Zn dxy
135 0.367469 2 S pz 152 -0.338494 2 S dxy
Vector 59 Occ=0.000000D+00 E= 6.223203D-01
MO Center= -7.2D-01, 5.6D-14, -4.3D-14, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.647221 1 Zn s 7 -9.615835 1 Zn s
4 9.024512 1 Zn s 54 7.839647 1 Zn dxx
57 7.223510 1 Zn dyy 59 7.249910 1 Zn dzz
125 -3.235956 2 S s 3 3.092458 1 Zn s
6 1.902300 1 Zn s 33 -1.892935 1 Zn dyy
Vector 60 Occ=0.000000D+00 E= 7.482556D-01
MO Center= -5.3D-01, -4.2D-15, -2.7D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.248463 1 Zn s 132 -5.377287 2 S s
24 3.577653 1 Zn px 133 2.835508 2 S px
125 2.778593 2 S s 48 -2.761328 1 Zn dxx
15 -2.393399 1 Zn px 18 -1.855819 1 Zn px
142 -1.600311 2 S px 80 1.460158 1 Zn fxxx
Vector 61 Occ=0.000000D+00 E= 7.698454D-01
MO Center= -7.7D-01, -1.4D-14, -8.8D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.365401 1 Zn fxxy 16 1.318975 1 Zn py
86 -1.243222 1 Zn fyyy 88 -1.242675 1 Zn fyzz
25 -1.067965 1 Zn py 19 0.808610 1 Zn py
13 0.713445 1 Zn py 82 -0.592544 1 Zn fxxz
17 0.572457 1 Zn pz 87 -0.541306 1 Zn fyyz
Vector 62 Occ=0.000000D+00 E= 7.734806D-01
MO Center= -7.7D-01, -8.5D-15, 2.4D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.369842 1 Zn fxxz 17 1.323342 1 Zn pz
87 -1.243096 1 Zn fyyz 89 -1.242353 1 Zn fzzz
26 -1.071689 1 Zn pz 20 0.812111 1 Zn pz
14 0.713980 1 Zn pz 81 0.594473 1 Zn fxxy
16 -0.574261 1 Zn py 86 0.539519 1 Zn fyyy
Vector 63 Occ=0.000000D+00 E= 8.319391D-01
MO Center= -4.8D-01, -9.1D-15, 3.0D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.015575 1 Zn dxx 4 2.627710 1 Zn s
5 2.361706 1 Zn s 132 -1.951876 2 S s
57 1.530367 1 Zn dyy 59 1.531238 1 Zn dzz
83 -1.165959 1 Zn fxyy 85 -1.164900 1 Zn fxzz
7 -1.039753 1 Zn s 3 0.980284 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.290079D+00
MO Center= 1.3D+00, 1.2D-14, -1.7D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.086108 2 S s 151 -3.827414 2 S dxx
154 -3.654469 2 S dyy 156 -3.661863 2 S dzz
132 -1.830757 2 S s 123 -1.591955 2 S s
142 -1.060067 2 S px 124 1.047897 2 S s
4 1.028102 1 Zn s 54 -1.007595 1 Zn dxx
Vector 65 Occ=0.000000D+00 E= 1.369042D+00
MO Center= -7.5D-01, 1.8D-14, -2.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.950625 1 Zn fyyz 88 1.550480 1 Zn fyzz
89 -0.626326 1 Zn fzzz 86 -0.520049 1 Zn fyyy
77 -0.160578 1 Zn fyyz 78 -0.128442 1 Zn fyzz
82 -0.078976 1 Zn fxxz 17 -0.057210 1 Zn pz
67 0.055041 1 Zn fyyz 20 0.053178 1 Zn pz
Vector 66 Occ=0.000000D+00 E= 1.369044D+00
MO Center= -7.5D-01, 6.8D-15, -2.4D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.906799 1 Zn fyzz 87 -1.544798 1 Zn fyyz
86 -0.670049 1 Zn fyyy 89 0.526450 1 Zn fzzz
78 -0.158864 1 Zn fyzz 77 0.128245 1 Zn fyyz
19 0.065138 1 Zn py 81 0.062475 1 Zn fxxy
68 0.053904 1 Zn fyzz 76 0.053373 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.370464D+00
MO Center= -7.1D-01, -1.8D-14, 3.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.766855 1 Zn fxyz 83 -1.463567 1 Zn fxyy
85 1.463566 1 Zn fxzz 74 -0.226895 1 Zn fxyz
149 -0.130169 2 S dyz 73 0.120015 1 Zn fxyy
75 -0.120022 1 Zn fxzz 64 0.077757 1 Zn fxyz
148 0.068964 2 S dyy 150 -0.068731 2 S dzz
Vector 68 Occ=0.000000D+00 E= 1.370467D+00
MO Center= -7.1D-01, -8.0D-15, 2.2D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 2.925772 1 Zn fxyz 83 1.381697 1 Zn fxyy
85 -1.383899 1 Zn fxzz 125 -0.269748 2 S s
74 -0.239931 1 Zn fxyz 149 -0.138659 2 S dyz
73 -0.114094 1 Zn fxyy 75 0.112702 1 Zn fxzz
156 0.109140 2 S dzz 151 0.100696 2 S dxx
Vector 69 Occ=0.000000D+00 E= 1.384258D+00
MO Center= 8.2D-02, -8.9D-15, 1.9D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.747320 1 Zn fxxz 144 -0.967493 2 S pz
141 0.940442 2 S pz 138 -0.917556 2 S pz
81 -0.758757 1 Zn fxxy 89 -0.562438 1 Zn fzzz
135 0.533179 2 S pz 87 -0.516607 1 Zn fyyz
143 0.419969 2 S py 140 -0.408228 2 S py
Vector 70 Occ=0.000000D+00 E= 1.389202D+00
MO Center= 1.3D-02, -6.4D-15, -4.5D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.801820 1 Zn fxxy 143 -0.891244 2 S py
137 -0.867899 2 S py 140 0.858246 2 S py
82 0.781861 1 Zn fxxz 88 -0.593012 1 Zn fyzz
86 -0.554883 1 Zn fyyy 134 0.492536 2 S py
144 -0.386853 2 S pz 138 -0.376715 2 S pz
Vector 71 Occ=0.000000D+00 E= 1.510246D+00
MO Center= 3.3D-01, 5.5D-15, 8.9D-16, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.408311 1 Zn s 5 5.831048 1 Zn s
7 -3.466416 1 Zn s 57 3.483462 1 Zn dyy
59 3.480383 1 Zn dzz 3 3.420028 1 Zn s
54 3.174204 1 Zn dxx 48 2.777141 1 Zn dxx
51 2.430988 1 Zn dyy 53 2.433995 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.587155D+00
MO Center= 8.9D-01, -2.1D-15, 6.4D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.607313 2 S pz 138 -1.382568 2 S pz
82 -1.347264 1 Zn fxxz 144 -1.181975 2 S pz
140 -0.698081 2 S py 135 0.688581 2 S pz
137 0.600482 2 S py 81 0.585137 1 Zn fxxy
143 0.513346 2 S py 87 0.383848 1 Zn fyyz
Vector 73 Occ=0.000000D+00 E= 1.599527D+00
MO Center= 9.4D-01, -1.4D-15, 1.2D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.623886 2 S py 137 -1.422279 2 S py
81 -1.282525 1 Zn fxxy 143 -1.186214 2 S py
141 0.705283 2 S pz 134 0.696400 2 S py
138 -0.617710 2 S pz 82 -0.557026 1 Zn fxxz
144 -0.515199 2 S pz 86 0.368105 1 Zn fyyy
Vector 74 Occ=0.000000D+00 E= 1.618225D+00
MO Center= -3.9D-01, 1.5D-14, 9.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.554706 1 Zn s 5 10.189983 1 Zn s
7 -6.864022 1 Zn s 54 6.697787 1 Zn dxx
57 6.424097 1 Zn dyy 59 6.417759 1 Zn dzz
3 6.186170 1 Zn s 48 4.809525 1 Zn dxx
51 4.713502 1 Zn dyy 53 4.716207 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 1.891992D+00
MO Center= 5.4D-01, 1.4D-15, 2.2D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.166772 2 S px 48 1.678222 1 Zn dxx
83 -1.566657 1 Zn fxyy 85 -1.563269 1 Zn fxzz
4 1.526701 1 Zn s 151 -1.163214 2 S dxx
136 -1.119319 2 S px 15 0.989534 1 Zn px
3 0.847946 1 Zn s 124 0.811911 2 S s
Vector 76 Occ=0.000000D+00 E= 1.967176D+00
MO Center= 1.4D+00, -2.5D-16, -1.6D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.401364 2 S dyz 155 -0.862198 2 S dyz
150 -0.722247 2 S dzz 148 0.587558 2 S dyy
154 -0.492248 2 S dyy 84 0.344691 1 Zn fxyz
156 0.313617 2 S dzz 125 0.217455 2 S s
85 -0.198102 1 Zn fxzz 124 0.152923 2 S s
Vector 77 Occ=0.000000D+00 E= 1.983234D+00
MO Center= 1.4D+00, 1.8D-15, -3.0D-15, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.310047 2 S dyz 155 -0.808794 2 S dyz
148 -0.700792 2 S dyy 150 0.700832 2 S dzz
154 0.432626 2 S dyy 156 -0.432707 2 S dzz
84 0.319099 1 Zn fxyz 83 -0.170748 1 Zn fxyy
85 0.170652 1 Zn fxzz 58 0.089299 1 Zn dyz
Vector 78 Occ=0.000000D+00 E= 2.089668D+00
MO Center= 1.3D+00, -3.9D-15, -1.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.731278 2 S dxz 153 -1.450819 2 S dxz
146 -0.751530 2 S dxy 82 -0.685867 1 Zn fxxz
152 0.629785 2 S dxy 50 -0.618925 1 Zn dxz
38 -0.593708 1 Zn dxz 32 0.548551 1 Zn dxz
81 0.297716 1 Zn fxxy 87 0.285578 1 Zn fyyz
Vector 79 Occ=0.000000D+00 E= 2.105817D+00
MO Center= 1.2D+00, -1.1D-14, -5.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.712967 2 S dxy 152 -1.441306 2 S dxy
37 -0.987336 1 Zn dxy 31 0.878353 1 Zn dxy
49 -0.816394 1 Zn dxy 147 0.743592 2 S dxz
81 -0.668877 1 Zn fxxy 153 -0.625664 2 S dxz
38 -0.428421 1 Zn dxz 32 0.381141 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.110962D+00
MO Center= -7.5D-01, 9.5D-15, 3.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.358429 1 Zn dyz 34 -2.805162 1 Zn dyz
41 -1.720627 1 Zn dzz 39 1.669930 1 Zn dyy
52 1.645604 1 Zn dyz 35 1.434367 1 Zn dzz
33 -1.397637 1 Zn dyy 109 1.100033 1 Zn gxxyz
116 1.101160 1 Zn gyyyz 118 1.101715 1 Zn gyzzz
Vector 81 Occ=0.000000D+00 E= 2.110981D+00
MO Center= -7.5D-01, 9.1D-16, 2.8D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.391042 1 Zn dyz 34 -2.832499 1 Zn dyz
39 -1.680456 1 Zn dyy 41 1.678535 1 Zn dzz
52 1.662047 1 Zn dyz 33 1.403559 1 Zn dyy
35 -1.402175 1 Zn dzz 109 1.110672 1 Zn gxxyz
116 1.112174 1 Zn gyyyz 118 1.112159 1 Zn gyzzz
Vector 82 Occ=0.000000D+00 E= 2.155491D+00
MO Center= -6.8D-01, 1.1D-15, 4.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.379440 1 Zn dxy 31 -3.680022 1 Zn dxy
49 2.282181 1 Zn dxy 38 1.899453 1 Zn dxz
32 -1.596101 1 Zn dxz 106 1.426057 1 Zn gxxxy
111 1.428085 1 Zn gxyyy 113 1.428541 1 Zn gxyzz
43 -1.322291 1 Zn dxy 50 0.989828 1 Zn dxz
Vector 83 Occ=0.000000D+00 E= 2.160133D+00
MO Center= -7.4D-01, -1.2D-15, 3.5D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.449751 1 Zn dxz 32 -3.744696 1 Zn dxz
50 2.352085 1 Zn dxz 37 -1.929944 1 Zn dxy
31 1.624148 1 Zn dxy 107 1.446364 1 Zn gxxxz
112 1.451640 1 Zn gxyyz 114 1.452110 1 Zn gxzzz
44 -1.343661 1 Zn dxz 49 -1.020143 1 Zn dxy
Vector 84 Occ=0.000000D+00 E= 2.227449D+00
MO Center= -4.8D-01, -2.3D-15, -1.5D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.880576 1 Zn dxx 132 2.571026 2 S s
7 -2.446705 1 Zn s 36 2.291032 1 Zn dxx
139 2.056109 2 S px 4 -2.014269 1 Zn s
30 -1.827469 1 Zn dxx 24 -1.780246 1 Zn px
15 1.642974 1 Zn px 125 -1.608391 2 S s
Vector 85 Occ=0.000000D+00 E= 2.385892D+00
MO Center= 6.0D-01, 8.8D-17, -2.6D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.338858 2 S s 7 2.287201 1 Zn s
132 -1.875747 2 S s 36 -1.745101 1 Zn dxx
30 1.727025 1 Zn dxx 4 -1.678599 1 Zn s
139 1.212838 2 S px 124 1.196741 2 S s
24 1.177044 1 Zn px 151 -1.082725 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.598310D+00
MO Center= 1.4D+00, -3.3D-16, 7.2D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.696705 2 S s 125 7.396474 2 S s
151 -3.482626 2 S dxx 154 -3.417417 2 S dyy
156 -3.427819 2 S dzz 123 -3.020688 2 S s
148 -2.822316 2 S dyy 145 -2.803953 2 S dxx
150 -2.805847 2 S dzz 7 1.463615 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.772697D+00
MO Center= -7.6D-01, 4.4D-15, 2.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.351965 1 Zn fxxy 76 1.322364 1 Zn fyyy
78 1.321930 1 Zn fyzz 13 -1.174764 1 Zn py
81 -0.801743 1 Zn fxxy 86 -0.805189 1 Zn fyyy
88 -0.805084 1 Zn fyzz 72 0.586842 1 Zn fxxz
77 0.574845 1 Zn fyyz 79 0.573646 1 Zn fzzz
Vector 88 Occ=0.000000D+00 E= 3.773642D+00
MO Center= -7.6D-01, 5.6D-16, -9.4D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353205 1 Zn fxxz 77 1.322955 1 Zn fyyz
79 1.322650 1 Zn fzzz 14 -1.175728 1 Zn pz
82 -0.801375 1 Zn fxxz 87 -0.805035 1 Zn fyyz
89 -0.804920 1 Zn fzzz 71 -0.587380 1 Zn fxxy
76 -0.574371 1 Zn fyyy 78 -0.573492 1 Zn fyzz
Vector 89 Occ=0.000000D+00 E= 3.895877D+00
MO Center= -6.4D-01, -1.9D-16, 1.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.542879 1 Zn fxyy 75 1.543611 1 Zn fxzz
70 1.363255 1 Zn fxxx 12 -1.277598 1 Zn px
4 1.197306 1 Zn s 80 -1.030375 1 Zn fxxx
7 -0.965709 1 Zn s 124 0.950596 2 S s
83 -0.829331 1 Zn fxyy 85 -0.828715 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.163863D+00
MO Center= -8.2D-01, 5.4D-14, 3.5D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.421824 1 Zn s 3 14.471696 1 Zn s
48 11.083589 1 Zn dxx 51 10.986753 1 Zn dyy
53 10.990430 1 Zn dzz 6 -10.693914 1 Zn s
5 9.038948 1 Zn s 57 5.914551 1 Zn dyy
59 5.911575 1 Zn dzz 54 5.872108 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.700067D+00
MO Center= -7.5D-01, 2.0D-16, -1.0D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.819324 1 Zn fyyz 87 -1.524989 1 Zn fyyz
79 -0.938480 1 Zn fzzz 89 0.511627 1 Zn fzzz
78 -0.346894 1 Zn fyzz 88 0.187088 1 Zn fyzz
67 0.146414 1 Zn fyyz 76 0.116689 1 Zn fyyy
86 -0.064160 1 Zn fyyy 69 -0.048862 1 Zn fzzz
Vector 92 Occ=0.000000D+00 E= 4.700068D+00
MO Center= -7.5D-01, 2.1D-16, -1.1D-15, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.818018 1 Zn fyzz 88 -1.523533 1 Zn fyzz
76 -0.939786 1 Zn fyyy 86 0.513084 1 Zn fyyy
77 0.348687 1 Zn fyyz 87 -0.189089 1 Zn fyyz
68 0.146409 1 Zn fyzz 79 -0.114896 1 Zn fzzz
89 0.062159 1 Zn fzzz 66 -0.048867 1 Zn fyyy
Vector 93 Occ=0.000000D+00 E= 4.704399D+00
MO Center= -7.5D-01, -3.1D-16, -1.3D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.470255 1 Zn fxyz 84 -1.891805 1 Zn fxyz
73 1.542188 1 Zn fxyy 75 -1.539018 1 Zn fxzz
83 -0.842057 1 Zn fxyy 85 0.837655 1 Zn fxzz
64 0.180225 1 Zn fxyz 63 0.080056 1 Zn fxyy
65 -0.079964 1 Zn fxzz 155 0.061493 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.704440D+00
MO Center= -7.5D-01, 3.0D-17, 1.2D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.081211 1 Zn fxyz 73 -1.735171 1 Zn fxyy
75 1.735089 1 Zn fxzz 84 -1.679798 1 Zn fxyz
83 0.946003 1 Zn fxyy 85 -0.945890 1 Zn fxzz
64 0.160021 1 Zn fxyz 63 -0.090114 1 Zn fxyy
65 0.090112 1 Zn fxzz 155 0.054828 2 S dyz
Vector 95 Occ=0.000000D+00 E= 4.772678D+00
MO Center= -7.3D-01, 2.5D-16, -2.5D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.713584 1 Zn fxxy 81 -1.562762 1 Zn fxxy
72 1.176979 1 Zn fxxz 76 -0.688825 1 Zn fyyy
78 -0.691822 1 Zn fyzz 82 -0.677818 1 Zn fxxz
86 0.447754 1 Zn fyyy 88 0.449386 1 Zn fyzz
79 -0.301162 1 Zn fzzz 77 -0.292883 1 Zn fyyz
Vector 96 Occ=0.000000D+00 E= 4.773361D+00
MO Center= -7.3D-01, 2.1D-16, -5.1D-16, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.713334 1 Zn fxxz 82 -1.561804 1 Zn fxxz
71 -1.176870 1 Zn fxxy 77 -0.687596 1 Zn fyyz
79 -0.690495 1 Zn fzzz 81 0.677418 1 Zn fxxy
87 0.447032 1 Zn fyyz 89 0.448613 1 Zn fzzz
78 0.305363 1 Zn fyzz 76 0.297117 1 Zn fyyy
Vector 97 Occ=0.000000D+00 E= 4.984129D+00
MO Center= -6.7D-01, 3.2D-16, -6.0D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.720959 1 Zn fxyy 75 1.724454 1 Zn fxzz
83 -1.610329 1 Zn fxyy 85 -1.612319 1 Zn fxzz
48 1.401686 1 Zn dxx 70 -1.402935 1 Zn fxxx
125 -1.273531 2 S s 139 0.923573 2 S px
15 0.785042 1 Zn px 80 0.760280 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.008757D+00
MO Center= -7.5D-01, -5.0D-16, 7.0D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.697019 1 Zn dyz 40 -2.711291 1 Zn dyz
109 -2.391535 1 Zn gxxyz 116 -2.390220 1 Zn gyyyz
118 -2.390291 1 Zn gyzzz 33 -1.857733 1 Zn dyy
35 1.856955 1 Zn dzz 39 1.362622 1 Zn dyy
41 -1.361627 1 Zn dzz 108 1.202021 1 Zn gxxyy
Vector 99 Occ=0.000000D+00 E= 6.008779D+00
MO Center= -7.5D-01, -8.4D-16, 4.8D-17, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 3.714621 1 Zn dyz 40 -2.724197 1 Zn dyz
109 -2.402978 1 Zn gxxyz 116 -2.402618 1 Zn gyyyz
118 -2.400648 1 Zn gyzzz 35 -1.862145 1 Zn dzz
33 1.834811 1 Zn dyy 41 1.372294 1 Zn dzz
39 -1.338949 1 Zn dyy 110 1.213233 1 Zn gxxzz
Vector 100 Occ=0.000000D+00 E= 6.039441D+00
MO Center= -7.6D-01, 1.2D-16, -9.0D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.923917 1 Zn dxy 37 -3.641222 1 Zn dxy
111 -3.163930 1 Zn gxyyy 113 -3.163750 1 Zn gxyzz
106 -3.129015 1 Zn gxxxy 32 2.136139 1 Zn dxz
38 -1.579669 1 Zn dxz 43 1.525146 1 Zn dxy
112 -1.372975 1 Zn gxyyz 114 -1.372455 1 Zn gxzzz
Vector 101 Occ=0.000000D+00 E= 6.040733D+00
MO Center= -7.6D-01, -2.6D-16, 1.2D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.926633 1 Zn dxz 38 -3.644699 1 Zn dxz
112 -3.165046 1 Zn gxyyz 114 -3.164879 1 Zn gxzzz
107 -3.129826 1 Zn gxxxz 31 -2.137316 1 Zn dxy
37 1.581176 1 Zn dxy 44 1.526489 1 Zn dxz
111 1.373148 1 Zn gxyyy 113 1.372695 1 Zn gxyzz
Vector 102 Occ=0.000000D+00 E= 6.119952D+00
MO Center= -8.0D-01, 5.9D-16, -2.9D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.282353 1 Zn dxx 36 -2.489934 1 Zn dxx
105 -2.048633 1 Zn gxxxx 117 2.016993 1 Zn gyyzz
33 -1.681341 1 Zn dyy 35 -1.664472 1 Zn dzz
7 1.639029 1 Zn s 132 -1.562870 2 S s
39 1.261754 1 Zn dyy 41 1.249148 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.110961D+00
MO Center= -7.5D-01, -6.9D-16, -5.8D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.528350 1 Zn gxxyz 108 2.520932 1 Zn gxxyy
110 -2.386567 1 Zn gxxzz 116 -1.066392 1 Zn gyyyz
94 -0.874073 1 Zn gxxyz 118 -0.776078 1 Zn gyzzz
115 -0.422729 1 Zn gyyyy 93 -0.407999 1 Zn gxxyy
119 0.395053 1 Zn gzzzz 95 0.367913 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.110981D+00
MO Center= -7.5D-01, -1.1D-15, 6.2D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.908691 1 Zn gxxyz 108 -2.771286 1 Zn gxxyy
110 2.759353 1 Zn gxxzz 118 -0.831519 1 Zn gyzzz
116 -0.804425 1 Zn gyyyz 94 -0.776098 1 Zn gxxyz
115 0.495804 1 Zn gyyyy 95 -0.438607 1 Zn gxxzz
93 0.435823 1 Zn gxxyy 119 -0.425804 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.111887D+00
MO Center= -7.5D-01, 1.7D-15, -7.3D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.509963 1 Zn gxyyz 113 -2.343830 1 Zn gxyzz
114 -2.098810 1 Zn gxzzz 97 -1.029315 1 Zn gxyyz
111 0.952915 1 Zn gxyyy 98 0.370278 1 Zn gxyzz
99 0.331700 1 Zn gxzzz 106 -0.175691 1 Zn gxxxy
96 -0.150925 1 Zn gxyyy 107 -0.072862 1 Zn gxxxz
Vector 106 Occ=0.000000D+00 E= 7.111890D+00
MO Center= -7.5D-01, -3.1D-17, 1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.420421 1 Zn gxyzz 112 2.574376 1 Zn gxyyz
111 -2.193450 1 Zn gxyyy 98 -1.014969 1 Zn gxyzz
114 -0.723988 1 Zn gxzzz 97 -0.407195 1 Zn gxyyz
96 0.346853 1 Zn gxyyy 107 -0.137279 1 Zn gxxxz
99 0.114264 1 Zn gxzzz 106 0.054554 1 Zn gxxxy
Vector 107 Occ=0.000000D+00 E= 7.113845D+00
MO Center= -7.5D-01, -4.7D-18, 8.9D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.988840 1 Zn gyyzz 119 -0.784459 1 Zn gzzzz
115 -0.747199 1 Zn gyyyy 102 -0.730522 1 Zn gyyzz
4 -0.529545 1 Zn s 109 0.254625 1 Zn gxxyz
110 0.203586 1 Zn gxxzz 48 -0.201510 1 Zn dxx
51 -0.200295 1 Zn dyy 53 -0.200674 1 Zn dzz
Vector 108 Occ=0.000000D+00 E= 7.113881D+00
MO Center= -7.5D-01, -3.8D-16, -1.1D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.299041 1 Zn gyzzz 116 3.221909 1 Zn gyyyz
103 0.521053 1 Zn gyzzz 101 -0.509191 1 Zn gyyyz
109 0.226407 1 Zn gxxyz 108 0.123205 1 Zn gxxyy
110 -0.116397 1 Zn gxxzz 94 -0.036000 1 Zn gxxyz
115 -0.025043 1 Zn gyyyy
Vector 109 Occ=0.000000D+00 E= 7.116056D+00
MO Center= -7.5D-01, 1.0D-16, 4.7D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.226747 1 Zn gxxxy 113 -2.493240 1 Zn gxyzz
111 -2.326262 1 Zn gxyyy 107 1.399545 1 Zn gxxxz
114 -1.144475 1 Zn gxzzz 112 -0.674902 1 Zn gxyyz
91 -0.503379 1 Zn gxxxy 98 0.399554 1 Zn gxyzz
96 0.373120 1 Zn gxyyy 92 -0.218332 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.117430D+00
MO Center= -7.5D-01, -1.1D-16, 2.1D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.228476 1 Zn gxxxz 114 -2.402221 1 Zn gxzzz
112 -2.271373 1 Zn gxyyz 106 -1.400324 1 Zn gxxxy
113 1.300881 1 Zn gxyzz 111 0.936711 1 Zn gxyyy
92 -0.503737 1 Zn gxxxz 99 0.385053 1 Zn gxzzz
97 0.364332 1 Zn gxyyz 91 0.218492 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.141828D+00
MO Center= -7.5D-01, -1.3D-16, 3.5D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.282110 1 Zn gxxzz 108 3.149498 1 Zn gxxyy
105 -1.206553 1 Zn gxxxx 117 -0.801894 1 Zn gyyzz
95 -0.534575 1 Zn gxxzz 93 -0.513390 1 Zn gxxyy
119 -0.415791 1 Zn gzzzz 48 -0.399450 1 Zn dxx
115 -0.392728 1 Zn gyyyy 3 0.303660 1 Zn s
Vector 112 Occ=0.000000D+00 E= 7.853547D+00
MO Center= -7.8D-01, 1.2D-13, 7.5D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.763776 1 Zn s 3 26.585279 1 Zn s
6 -24.040629 1 Zn s 48 19.584037 1 Zn dxx
51 19.440890 1 Zn dyy 53 19.444770 1 Zn dzz
108 -17.281691 1 Zn gxxyy 110 -17.273196 1 Zn gxxzz
117 -17.271976 1 Zn gyyzz 39 -11.731375 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.210040D+01
MO Center= 1.4D+00, 1.7D-17, 4.2D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.039343 2 S s 125 3.349471 2 S s
122 -3.192291 2 S s 145 -2.354490 2 S dxx
148 -2.352426 2 S dyy 150 -2.346999 2 S dzz
123 1.839344 2 S s 154 -1.665399 2 S dyy
156 -1.667861 2 S dzz 151 -1.631478 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.553549D+01
MO Center= -7.9D-01, 4.5D-15, -4.6D-15, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.278743 1 Zn pz 23 11.288513 1 Zn pz
72 -9.180426 1 Zn fxxz 77 -9.162574 1 Zn fyyz
79 -9.162767 1 Zn fzzz 17 6.851488 1 Zn pz
82 -6.003956 1 Zn fxxz 87 -6.010885 1 Zn fyyz
89 -6.010817 1 Zn fzzz 13 -5.660731 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.553566D+01
MO Center= -7.9D-01, -5.3D-14, -1.9D-14, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.270623 1 Zn py 22 11.281785 1 Zn py
71 -9.174059 1 Zn fxxy 76 -9.157428 1 Zn fyyy
78 -9.157608 1 Zn fyzz 16 6.847221 1 Zn py
81 -6.000480 1 Zn fxxy 86 -6.007050 1 Zn fyyy
88 -6.006985 1 Zn fyzz 14 5.657148 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, -5.5D-15, -5.1D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.146076 1 Zn gxxyz 116 2.145497 1 Zn gyyyz
118 2.145490 1 Zn gyzzz 40 1.989107 1 Zn dyz
94 -1.426935 1 Zn gxxyz 101 -1.424941 1 Zn gyyyz
103 -1.424931 1 Zn gyzzz 34 -1.002446 1 Zn dyz
108 -0.973504 1 Zn gxxyy 110 0.970306 1 Zn gxxzz
Vector 117 Occ=0.000000D+00 E= 1.558784D+01
MO Center= -7.5D-01, 1.9D-14, 1.9D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.943723 1 Zn gxxyz 116 1.943405 1 Zn gyyyz
118 1.942981 1 Zn gyzzz 40 1.801548 1 Zn dyz
94 -1.292389 1 Zn gxxyz 101 -1.290905 1 Zn gyyyz
103 -1.290245 1 Zn gyzzz 110 -1.092157 1 Zn gxxzz
119 -1.081799 1 Zn gzzzz 115 1.063622 1 Zn gyyyy
Vector 118 Occ=0.000000D+00 E= 1.560446D+01
MO Center= -7.3D-01, -2.5D-13, -1.6D-13, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.335937 1 Zn px 21 12.237611 1 Zn px
73 -10.051374 1 Zn fxyy 75 -10.052529 1 Zn fxzz
70 -9.857237 1 Zn fxxx 15 7.370755 1 Zn px
80 -6.446597 1 Zn fxxx 83 -6.410159 1 Zn fxyy
85 -6.409759 1 Zn fxzz 18 5.044234 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, 2.7D-13, 1.4D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.587159 1 Zn gxxxy 111 2.585905 1 Zn gxyyy
113 2.585793 1 Zn gxyzz 37 2.435192 1 Zn dxy
91 -1.701972 1 Zn gxxxy 96 -1.706642 1 Zn gxyyy
98 -1.706485 1 Zn gxyzz 107 1.315421 1 Zn gxxxz
112 1.315039 1 Zn gxyyz 114 1.314655 1 Zn gxzzz
Vector 120 Occ=0.000000D+00 E= 1.560752D+01
MO Center= -7.1D-01, -9.8D-15, 2.7D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.589649 1 Zn gxxxz 112 2.588202 1 Zn gxyyz
114 2.588090 1 Zn gxzzz 38 2.437088 1 Zn dxz
92 -1.702893 1 Zn gxxxz 97 -1.707604 1 Zn gxyyz
99 -1.707446 1 Zn gxzzz 106 -1.316325 1 Zn gxxxy
111 -1.315662 1 Zn gxyyy 113 -1.315275 1 Zn gxyzz
Vector 121 Occ=0.000000D+00 E= 1.565767D+01
MO Center= -7.1D-01, 1.5D-17, -1.5D-15, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.744333 1 Zn gxxxx 36 1.649101 1 Zn dxx
117 -1.607726 1 Zn gyyzz 102 1.105208 1 Zn gyyzz
90 -1.098074 1 Zn gxxxx 108 0.940883 1 Zn gxxyy
110 0.940024 1 Zn gxxzz 30 -0.930659 1 Zn dxx
39 -0.829640 1 Zn dyy 41 -0.830065 1 Zn dzz
Vector 122 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, -1.2D-16, 9.1D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.508029 1 Zn fyyz 77 -1.434016 1 Zn fyyz
69 -0.833115 1 Zn fzzz 68 -0.719000 1 Zn fyzz
87 0.579408 1 Zn fyyz 79 0.473697 1 Zn fzzz
78 0.406910 1 Zn fyzz 66 0.245334 1 Zn fyyy
89 -0.195340 1 Zn fzzz 88 -0.168555 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.573561D+01
MO Center= -7.5D-01, 4.6D-18, 8.6D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.503726 1 Zn fyzz 78 -1.427881 1 Zn fyzz
66 -0.837421 1 Zn fyyy 67 0.727451 1 Zn fyyz
88 0.580559 1 Zn fyzz 76 0.479834 1 Zn fyyy
77 -0.418988 1 Zn fyyz 69 -0.236884 1 Zn fzzz
86 -0.194189 1 Zn fyyy 87 0.166277 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.573993D+01
MO Center= -7.5D-01, 3.1D-16, 5.6D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.284318 1 Zn fxyz 74 -1.877315 1 Zn fxyz
63 1.358895 1 Zn fxyy 65 -1.352569 1 Zn fxzz
73 -0.777605 1 Zn fxyy 75 0.772266 1 Zn fxzz
84 0.765705 1 Zn fxyz 83 0.316996 1 Zn fxyy
85 -0.315153 1 Zn fxzz 108 -0.076705 1 Zn gxxyy
Vector 125 Occ=0.000000D+00 E= 1.573994D+01
MO Center= -7.5D-01, -7.7D-17, -5.6D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.711610 1 Zn fxyz 63 -1.642422 1 Zn fxyy
65 1.642033 1 Zn fxzz 74 -1.549960 1 Zn fxyz
73 0.938842 1 Zn fxyy 75 -0.938556 1 Zn fxzz
84 0.632192 1 Zn fxyz 83 -0.382943 1 Zn fxyy
85 0.382802 1 Zn fxzz 116 -0.025282 1 Zn gyyyz
Vector 126 Occ=0.000000D+00 E= 1.575950D+01
MO Center= -7.7D-01, 3.3D-14, -2.0D-16, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.596634 1 Zn gyyzz 108 7.533753 1 Zn gxxyy
110 7.529034 1 Zn gxxzz 6 7.048108 1 Zn s
4 -4.399285 1 Zn s 33 -4.011165 1 Zn dyy
35 -4.008643 1 Zn dzz 30 -3.974968 1 Zn dxx
115 3.800921 1 Zn gyyyy 119 3.796350 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.577568D+01
MO Center= -7.6D-01, 6.2D-16, 4.7D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.473707 1 Zn fxxy 71 -1.278213 1 Zn fxxy
62 1.073313 1 Zn fxxz 81 0.715718 1 Zn fxxy
68 -0.614603 1 Zn fyzz 66 -0.606064 1 Zn fyyy
72 -0.554605 1 Zn fxxz 78 0.520408 1 Zn fyzz
76 0.515537 1 Zn fyyy 82 0.310532 1 Zn fxxz
Vector 128 Occ=0.000000D+00 E= 1.577625D+01
MO Center= -7.6D-01, -8.9D-16, 2.3D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.474024 1 Zn fxxz 72 -1.277173 1 Zn fxxz
61 -1.073451 1 Zn fxxy 82 0.716369 1 Zn fxxz
69 -0.610221 1 Zn fzzz 67 -0.601864 1 Zn fyyz
71 0.554148 1 Zn fxxy 79 0.519132 1 Zn fzzz
77 0.514365 1 Zn fyyz 81 -0.310834 1 Zn fxxy
Vector 129 Occ=0.000000D+00 E= 1.590199D+01
MO Center= -8.0D-01, 9.9D-17, -5.7D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.137387 1 Zn px 70 -2.085572 1 Zn fxxx
65 -1.687838 1 Zn fxzz 21 1.673771 1 Zn px
63 -1.680898 1 Zn fxyy 83 -1.553355 1 Zn fxyy
85 -1.554972 1 Zn fxzz 15 1.341375 1 Zn px
60 1.004412 1 Zn fxxx 18 0.907177 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.726729D+01
MO Center= 1.4D+00, -2.2D-17, 5.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.262083 2 S pz 128 -1.111741 2 S pz
138 -0.868282 2 S pz 130 -0.547611 2 S py
141 0.539089 2 S pz 127 0.482378 2 S py
137 0.376743 2 S py 144 -0.366821 2 S pz
140 -0.233907 2 S py 135 0.215535 2 S pz
Vector 131 Occ=0.000000D+00 E= 1.728902D+01
MO Center= 1.4D+00, 6.1D-17, 2.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261568 2 S py 127 -1.112046 2 S py
137 -0.868896 2 S py 131 0.547387 2 S pz
140 0.539642 2 S py 128 -0.482511 2 S pz
138 -0.377009 2 S pz 143 -0.367242 2 S py
141 0.234148 2 S pz 134 0.215982 2 S py
Vector 132 Occ=0.000000D+00 E= 1.747281D+01
MO Center= 1.4D+00, -2.0D-17, 1.1D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398712 2 S px 126 -1.213498 2 S px
136 -1.072848 2 S px 139 0.924501 2 S px
12 0.813815 1 Zn px 15 0.610576 1 Zn px
21 0.562662 1 Zn px 70 -0.549369 1 Zn fxxx
83 -0.487835 1 Zn fxyy 85 -0.487706 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.943859D+01
MO Center= -7.5D-01, 1.8D-14, -4.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.311245 1 Zn gxxyz 101 -3.559565 1 Zn gyyyz
109 -2.332752 1 Zn gxxyz 103 2.122754 1 Zn gyzzz
93 2.022932 1 Zn gxxyy 116 1.926912 1 Zn gyyyz
95 -1.864808 1 Zn gxxzz 118 -1.148611 1 Zn gyzzz
108 -1.096241 1 Zn gxxyy 110 1.007359 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.943860D+01
MO Center= -7.5D-01, -3.3D-15, 4.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 4.344527 1 Zn gyyzz 94 -3.796460 1 Zn gxxyz
117 -2.340298 1 Zn gyyzz 93 2.106580 1 Zn gxxyy
95 -2.101470 1 Zn gxxzz 109 2.054216 1 Zn gxxyz
110 1.148232 1 Zn gxxzz 108 -1.128691 1 Zn gxxyy
100 -1.073711 1 Zn gyyyy 103 0.879329 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, 3.0D-15, -4.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.649971 1 Zn gxyyz 112 -4.139756 1 Zn gxyyz
98 -2.698597 1 Zn gxyzz 99 -2.425501 1 Zn gxzzz
113 1.460718 1 Zn gxyzz 114 1.312732 1 Zn gxzzz
96 1.204613 1 Zn gxyyy 111 -0.651561 1 Zn gxyyy
91 -0.305951 1 Zn gxxxy 106 0.166225 1 Zn gxxxy
Vector 136 Occ=0.000000D+00 E= 1.943866D+01
MO Center= -7.5D-01, -1.9D-14, 4.2D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.491920 1 Zn gxyzz 113 -4.054463 1 Zn gxyzz
97 3.115635 1 Zn gxyyz 96 -2.595242 1 Zn gxyyy
112 -1.685809 1 Zn gxyyz 111 1.404350 1 Zn gxyyy
99 -0.791493 1 Zn gxzzz 114 0.428590 1 Zn gxzzz
92 -0.247801 1 Zn gxxxz 107 0.134634 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.943900D+01
MO Center= -7.5D-01, 2.6D-16, 1.4D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.786071 1 Zn gxxyz 103 -3.350048 1 Zn gyzzz
109 -2.589384 1 Zn gxxyz 93 2.261209 1 Zn gxxyy
95 -2.082425 1 Zn gxxzz 118 1.813765 1 Zn gyzzz
101 1.754764 1 Zn gyyyz 108 -1.223354 1 Zn gxxyy
110 1.126663 1 Zn gxxzz 116 -0.949141 1 Zn gyyyz
Vector 138 Occ=0.000000D+00 E= 1.943901D+01
MO Center= -7.5D-01, 1.5D-15, 7.3D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.427410 1 Zn gxxyz 102 3.738030 1 Zn gyyzz
93 -2.440832 1 Zn gxxyy 95 2.440134 1 Zn gxxzz
109 -2.395345 1 Zn gxxyz 117 -2.013527 1 Zn gyyzz
108 1.330174 1 Zn gxxyy 110 -1.310559 1 Zn gxxzz
104 -1.028459 1 Zn gzzzz 101 -0.942068 1 Zn gyyyz
Vector 139 Occ=0.000000D+00 E= 1.944218D+01
MO Center= -7.5D-01, -1.7D-17, -1.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.751253 1 Zn gxxxy 98 -3.027152 1 Zn gxyzz
96 -2.732739 1 Zn gxyyy 106 -2.036772 1 Zn gxxxy
92 1.626902 1 Zn gxxxz 113 1.634697 1 Zn gxyzz
111 1.475403 1 Zn gxyyy 99 -1.422602 1 Zn gxzzz
107 -0.883339 1 Zn gxxxz 114 0.768336 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.944307D+01
MO Center= -7.5D-01, -1.3D-17, 9.7D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.755644 1 Zn gxxxz 99 -2.868594 1 Zn gxzzz
97 -2.632078 1 Zn gxyyz 107 -2.039038 1 Zn gxxxz
98 1.715841 1 Zn gxyzz 91 -1.628775 1 Zn gxxxy
114 1.549026 1 Zn gxzzz 112 1.421062 1 Zn gxyyz
96 1.052625 1 Zn gxyyy 113 -0.927037 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.945791D+01
MO Center= -7.5D-01, -3.8D-17, 2.4D-17, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.969111 1 Zn gxxzz 93 3.786114 1 Zn gxxyy
110 -2.154964 1 Zn gxxzz 108 -2.056067 1 Zn gxxyy
90 -1.304292 1 Zn gxxxx 102 -0.974054 1 Zn gyyzz
105 0.722564 1 Zn gxxxx 117 0.509707 1 Zn gyyzz
104 -0.502912 1 Zn gzzzz 100 -0.472365 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.491709D+01
MO Center= -7.5D-01, -7.0D-16, -3.1D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.190148 1 Zn py 14 3.928608 1 Zn pz
71 -3.700273 1 Zn fxxy 76 -3.702714 1 Zn fyyy
78 -3.702701 1 Zn fyzz 61 -3.439993 1 Zn fxxy
66 -3.438920 1 Zn fyyy 68 -3.438942 1 Zn fyzz
22 2.646846 1 Zn py 10 1.615090 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.491711D+01
MO Center= -7.5D-01, -5.7D-17, -9.4D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.189810 1 Zn pz 13 -3.928459 1 Zn py
72 -3.700046 1 Zn fxxz 77 -3.702485 1 Zn fyyz
79 -3.702433 1 Zn fzzz 62 -3.439940 1 Zn fxxz
67 -3.438893 1 Zn fyyz 69 -3.438928 1 Zn fzzz
23 2.646575 1 Zn pz 11 1.615068 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.501137D+01
MO Center= -7.5D-01, 3.9D-17, -2.7D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124448 1 Zn px 70 -4.133305 1 Zn fxxx
73 -4.096668 1 Zn fxyy 75 -4.096593 1 Zn fxzz
60 -3.746210 1 Zn fxxx 63 -3.758073 1 Zn fxyy
65 -3.758123 1 Zn fxzz 21 2.974186 1 Zn px
15 1.794945 1 Zn px 9 1.766629 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.150407D+01
MO Center= -7.5D-01, 3.2D-16, 2.2D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 21.879790 1 Zn dyz 34 -16.648718 1 Zn dyz
94 14.124107 1 Zn gxxyz 101 14.124510 1 Zn gyyyz
103 14.124532 1 Zn gyzzz 109 10.471861 1 Zn gxxyz
116 10.471707 1 Zn gyyyz 118 10.471675 1 Zn gyzzz
40 -9.243778 1 Zn dyz 47 2.827991 1 Zn dzz
Vector 146 Occ=0.000000D+00 E= 4.150408D+01
MO Center= -7.5D-01, 1.5D-16, -3.4D-17, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.959821 1 Zn dyy 47 -10.919940 1 Zn dzz
33 -8.338390 1 Zn dyy 35 8.310306 1 Zn dzz
93 7.047094 1 Zn gxxyy 95 -7.076994 1 Zn gxxzz
100 7.074699 1 Zn gyyyy 104 -7.049803 1 Zn gzzzz
46 5.630390 1 Zn dyz 108 5.223541 1 Zn gxxyy
Vector 147 Occ=0.000000D+00 E= 4.151349D+01
MO Center= -7.5D-01, -8.4D-17, -5.6D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.730549 1 Zn dxy 31 -15.804221 1 Zn dxy
91 13.384789 1 Zn gxxxy 96 13.387029 1 Zn gxyyy
98 13.387044 1 Zn gxyzz 106 9.939061 1 Zn gxxxy
111 9.936410 1 Zn gxyyy 113 9.936393 1 Zn gxyzz
44 8.969793 1 Zn dxz 37 -8.737113 1 Zn dxy
Vector 148 Occ=0.000000D+00 E= 4.151403D+01
MO Center= -7.5D-01, -2.7D-16, 2.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 20.730502 1 Zn dxz 32 -15.804340 1 Zn dxz
92 13.384804 1 Zn gxxxz 97 13.387096 1 Zn gxyyz
99 13.387110 1 Zn gxzzz 107 9.939108 1 Zn gxxxz
112 9.936382 1 Zn gxyyz 114 9.936368 1 Zn gxzzz
43 -8.969773 1 Zn dxy 38 -8.737063 1 Zn dxz
Vector 149 Occ=0.000000D+00 E= 4.153598D+01
MO Center= -7.5D-01, -4.2D-18, 3.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.040669 1 Zn dxx 30 -9.974061 1 Zn dxx
90 8.417419 1 Zn gxxxx 102 -8.429407 1 Zn gyyzz
47 -6.538401 1 Zn dzz 45 -6.480714 1 Zn dyy
105 6.269192 1 Zn gxxxx 117 -6.281806 1 Zn gyyzz
36 -5.472632 1 Zn dxx 35 5.024560 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.650838D+01
MO Center= -7.6D-01, -9.5D-15, -5.4D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.116156 1 Zn gxxyy 110 28.115296 1 Zn gxxzz
117 28.118744 1 Zn gyyzz 30 -21.382649 1 Zn dxx
33 -21.391055 1 Zn dyy 35 -21.389776 1 Zn dzz
93 20.717806 1 Zn gxxyy 95 20.717104 1 Zn gxxzz
102 20.719358 1 Zn gyyzz 6 17.291862 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.457111D+01
MO Center= -7.5D-01, -1.7D-14, -8.7D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.877293 1 Zn s 30 -26.250285 1 Zn dxx
33 -26.230471 1 Zn dyy 35 -26.230165 1 Zn dzz
108 25.424034 1 Zn gxxyy 110 25.423824 1 Zn gxxzz
117 25.415831 1 Zn gyyzz 3 20.813697 1 Zn s
6 20.064813 1 Zn s 5 -15.674338 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.945672D+02
MO Center= 1.4D+00, 3.6D-19, -1.1D-18, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948935 2 S s 122 -1.733970 2 S s
120 -1.553651 2 S s 124 1.171198 2 S s
123 0.862980 2 S s 125 0.799622 2 S s
145 -0.577948 2 S dxx 148 -0.576655 2 S dyy
150 -0.576586 2 S dzz 154 -0.391205 2 S dyy
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-131715-perm/dft-m06-2x-131715.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1144.8 date: Thu Nov 4 12:37:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260827877630
One electron energy = -3252.683240313042
Coulomb energy = 1055.692189844812
Exchange-Corr. energy = -96.587569389638
Nuclear repulsion energy = 116.317791980239
Numeric. integr. density = 44.999999972929
Total iterative time = 67.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761657D+00
MO Center= -7.5D-01, 2.0D-16, -2.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975027 1 Zn px 21 -0.036400 1 Zn px
18 -0.032380 1 Zn px 73 0.025063 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760429D+00
MO Center= -7.5D-01, -5.5D-16, 2.0D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892450 1 Zn pz 13 -0.387251 1 Zn py
23 -0.035320 1 Zn pz 20 -0.029063 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.023197D+00
MO Center= 9.2D-01, 6.6D-17, 2.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.589977 2 S s 30 0.387477 1 Zn dxx
123 -0.327283 2 S s 125 0.249706 2 S s
33 -0.188936 1 Zn dyy 35 -0.189071 1 Zn dzz
122 -0.184348 2 S s 121 0.089803 2 S s
151 0.071709 2 S dxx 4 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.542698D-01
MO Center= -7.4D-01, 2.6D-16, 7.1D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532773 1 Zn dxy 32 0.665101 1 Zn dxz
49 0.181637 1 Zn dxy 50 0.078816 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.525396D-01
MO Center= -7.5D-01, -2.0D-15, 4.9D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533208 1 Zn dxz 31 -0.665290 1 Zn dxy
50 0.180764 1 Zn dxz 49 -0.078437 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.517906D-01
MO Center= -7.5D-01, 6.1D-16, -1.8D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222588 1 Zn dyz 33 0.596216 1 Zn dyy
35 -0.546797 1 Zn dzz 52 0.141821 1 Zn dyz
51 0.070128 1 Zn dyy 53 -0.062462 1 Zn dzz
30 -0.047657 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.517508D-01
MO Center= -7.5D-01, -4.4D-16, 5.6D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144783 1 Zn dyz 33 -0.612257 1 Zn dyy
35 0.612223 1 Zn dzz 52 0.132697 1 Zn dyz
51 -0.070977 1 Zn dyy 53 0.070958 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.392952D-01
MO Center= -3.6D-01, -1.9D-15, -2.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873654 1 Zn dxx 35 -0.475616 1 Zn dzz
33 -0.412529 1 Zn dyy 124 -0.285334 2 S s
123 0.155101 2 S s 125 -0.122637 2 S s
48 0.100198 1 Zn dxx 122 0.088378 2 S s
34 0.067449 1 Zn dyz 53 -0.062998 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.149715D-01
MO Center= 8.4D-01, -2.2D-16, 5.4D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453840 2 S px 4 0.323496 1 Zn s
136 0.224919 2 S px 125 0.178489 2 S s
124 0.163613 2 S s 3 0.162107 1 Zn s
129 -0.157403 2 S px 142 0.121452 2 S px
35 -0.090983 1 Zn dzz 123 -0.087396 2 S s
Vector 22 Occ=1.000000D+00 E=-5.850327D-01
MO Center= 1.3D+00, 1.7D-15, 8.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564356 2 S py 137 0.273963 2 S py
141 0.244887 2 S pz 143 0.241242 2 S py
130 -0.185448 2 S py 31 -0.146760 1 Zn dxy
138 0.118878 2 S pz 144 0.104680 2 S pz
127 -0.095126 2 S py 131 -0.080470 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.451941D-01
MO Center= 1.3D+00, 2.3D-15, -5.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548505 2 S pz 138 0.265326 2 S pz
144 0.256080 2 S pz 140 -0.238008 2 S py
131 -0.180318 2 S pz 32 -0.141789 1 Zn dxz
137 -0.115131 2 S py 143 -0.111119 2 S py
128 -0.093129 2 S pz 130 0.078244 2 S py
Vector 24 Occ=0.000000D+00 E=-3.574995D-01
MO Center= -8.7D-01, 1.4D-14, -3.1D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.407659 1 Zn s 139 -0.313419 2 S px
15 0.189742 1 Zn px 142 -0.182969 2 S px
18 0.162884 1 Zn px 30 -0.156299 1 Zn dxx
136 -0.153585 2 S px 3 0.149171 1 Zn s
129 0.102972 2 S px 51 -0.091285 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.189925D-01
MO Center= -8.1D-01, 8.8D-15, -3.5D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.471009 1 Zn py 16 0.361581 1 Zn py
19 0.301649 1 Zn py 26 0.204389 1 Zn pz
140 -0.159567 2 S py 17 0.156792 1 Zn pz
143 -0.145313 2 S py 20 0.131016 1 Zn pz
152 -0.102028 2 S dxy 137 -0.079298 2 S py
Vector 26 Occ=0.000000D+00 E=-2.135090D-01
MO Center= -8.3D-01, 1.7D-16, 8.6D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.495528 1 Zn pz 17 0.347639 1 Zn pz
20 0.290252 1 Zn pz 25 -0.215023 1 Zn py
141 -0.169159 2 S pz 144 -0.157592 2 S pz
16 -0.150958 1 Zn py 19 -0.125833 1 Zn py
56 -0.088863 1 Zn dxz 153 -0.089005 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.353186D-01
MO Center= -7.4D-01, -4.1D-14, 8.8D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.153046 2 S s 24 1.118126 1 Zn px
7 1.103149 1 Zn s 27 0.441184 1 Zn px
125 -0.384437 2 S s 133 0.334562 2 S px
142 0.257413 2 S px 124 -0.234013 2 S s
8 0.232115 1 Zn s 54 -0.201537 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200081D-01
MO Center= -1.3D+00, 1.3D-12, -2.0D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.165932 1 Zn s 4 0.454459 1 Zn s
132 0.216839 2 S s 24 -0.211750 1 Zn px
133 -0.144759 2 S px 5 0.140060 1 Zn s
142 -0.138485 2 S px 48 -0.111842 1 Zn dxx
30 -0.108339 1 Zn dxx 51 -0.107534 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.832783D-02
MO Center= -2.5D-01, -3.3D-13, -1.5D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.914517 1 Zn py 29 0.396614 1 Zn pz
134 0.295025 2 S py 25 -0.248514 1 Zn py
16 -0.216668 1 Zn py 19 -0.177071 1 Zn py
55 -0.160198 1 Zn dxy 135 0.127984 2 S pz
26 -0.107771 1 Zn pz 152 0.106589 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.448154D-02
MO Center= -2.7D-01, -6.4D-13, 1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923197 1 Zn pz 28 -0.400419 1 Zn py
135 0.273106 2 S pz 26 -0.248974 1 Zn pz
17 -0.222089 1 Zn pz 20 -0.181652 1 Zn pz
56 -0.135295 1 Zn dxz 134 -0.118415 2 S py
25 0.107992 1 Zn py 16 0.096362 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.725586D-02
MO Center= 1.6D+00, 5.5D-13, -1.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.552219 1 Zn s 132 -2.093665 2 S s
24 1.646508 1 Zn px 142 0.843636 2 S px
27 -0.709268 1 Zn px 8 -0.354522 1 Zn s
133 -0.318164 2 S px 54 -0.265585 1 Zn dxx
57 -0.149306 1 Zn dyy 15 0.145807 1 Zn px
Vector 32 Occ=0.000000D+00 E=-5.247264D-02
MO Center= -4.2D-01, 1.3D-12, -3.2D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.154108 2 S px 27 -1.155451 1 Zn px
132 -1.119596 2 S s 24 1.007100 1 Zn px
59 0.610406 1 Zn dzz 57 0.599597 1 Zn dyy
54 0.411517 1 Zn dxx 8 0.347640 1 Zn s
142 -0.330949 2 S px 51 0.215284 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.862461D-02
MO Center= 4.9D-01, 1.1D-13, 4.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.013091 2 S py 143 -1.035552 2 S py
135 0.873737 2 S pz 28 -0.638961 1 Zn py
25 -0.491709 1 Zn py 55 0.483163 1 Zn dxy
144 -0.449457 2 S pz 29 -0.277343 1 Zn pz
26 -0.213409 1 Zn pz 56 0.209701 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.464663D-02
MO Center= 5.0D-01, -1.4D-12, 3.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.012408 2 S pz 144 -1.035510 2 S pz
134 -0.873443 2 S py 29 -0.664783 1 Zn pz
56 0.478549 1 Zn dxz 143 0.449443 2 S py
26 -0.441371 1 Zn pz 28 0.288520 1 Zn py
55 -0.207709 1 Zn dxy 17 0.192622 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.374722D-02
MO Center= -6.3D-01, 1.1D-14, -2.9D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.196596 1 Zn dyz 57 -0.641351 1 Zn dyy
59 0.641203 1 Zn dzz 155 0.153894 2 S dyz
52 -0.104175 1 Zn dyz 40 -0.098629 1 Zn dyz
154 -0.082494 2 S dyy 156 0.082467 2 S dzz
34 -0.078694 1 Zn dyz 51 0.055781 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.344265D-02
MO Center= -6.3D-01, 2.1D-14, -5.3D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.276920 1 Zn dyz 7 -0.777708 1 Zn s
57 0.653865 1 Zn dyy 59 -0.537446 1 Zn dzz
132 0.436777 2 S s 133 -0.186643 2 S px
155 0.167772 2 S dyz 8 0.155809 1 Zn s
24 -0.128787 1 Zn px 52 -0.110076 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.287028D-02
MO Center= 1.3D-03, 9.3D-14, 1.7D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.824068 1 Zn s 8 -3.538990 1 Zn s
132 1.604276 2 S s 54 -1.477549 1 Zn dxx
59 -1.299951 1 Zn dzz 57 -1.272766 1 Zn dyy
133 0.864978 2 S px 142 -0.819153 2 S px
27 -0.544799 1 Zn px 48 -0.527154 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.165752D-02
MO Center= -5.3D-02, 4.1D-13, -6.7D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.332119 1 Zn s 132 -9.407166 2 S s
133 3.666205 2 S px 24 3.041509 1 Zn px
125 1.592112 2 S s 8 -0.921343 1 Zn s
27 0.880867 1 Zn px 59 -0.649912 1 Zn dzz
57 -0.561069 1 Zn dyy 54 -0.453279 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.903261D-03
MO Center= -5.7D-01, -2.2D-13, -8.1D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.660913 1 Zn dxy 28 0.739894 1 Zn py
56 0.720626 1 Zn dxz 134 -0.552438 2 S py
25 -0.425428 1 Zn py 29 0.321015 1 Zn pz
152 -0.314308 2 S dxy 16 0.301782 1 Zn py
143 -0.280722 2 S py 19 0.239669 1 Zn py
Vector 40 Occ=0.000000D+00 E= 1.016619D-02
MO Center= -5.8D-01, -5.8D-13, 1.3D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.720990 1 Zn dxz 55 -0.746675 1 Zn dxy
29 0.711230 1 Zn pz 135 -0.509202 2 S pz
26 -0.411873 1 Zn pz 144 -0.341449 2 S pz
17 0.320963 1 Zn pz 28 -0.308584 1 Zn py
153 -0.276034 2 S dxz 20 0.255797 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.110195D-02
MO Center= -3.6D-01, -4.0D-13, 9.1D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.072276 1 Zn pz 56 1.025079 1 Zn dxz
25 -0.897986 1 Zn py 29 -0.827806 1 Zn pz
17 -0.804204 1 Zn pz 20 -0.648249 1 Zn pz
144 -0.491509 2 S pz 55 -0.444226 1 Zn dxy
28 0.358695 1 Zn py 16 0.348530 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.151327D-02
MO Center= -4.0D-01, -1.0D-13, -2.7D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.060307 1 Zn py 55 0.999987 1 Zn dxy
26 0.892796 1 Zn pz 28 -0.836350 1 Zn py
16 -0.803563 1 Zn py 19 -0.647783 1 Zn py
143 -0.517081 2 S py 56 0.433297 1 Zn dxz
29 -0.362438 1 Zn pz 17 -0.348168 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.590018D-02
MO Center= -4.8D-02, 9.0D-14, -7.5D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.487090 2 S s 7 8.021764 1 Zn s
24 5.853511 1 Zn px 133 4.419941 2 S px
54 1.310657 1 Zn dxx 4 1.052456 1 Zn s
15 -0.997711 1 Zn px 18 -0.895994 1 Zn px
27 -0.818008 1 Zn px 5 0.710092 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152712D-01
MO Center= 8.5D-01, -6.7D-15, -1.3D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.560080 1 Zn s 132 -6.442316 2 S s
24 4.984070 1 Zn px 125 -4.024762 2 S s
142 3.168464 2 S px 59 -2.409949 1 Zn dzz
57 -2.382183 1 Zn dyy 5 -1.367472 1 Zn s
4 -1.358360 1 Zn s 8 -1.070393 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.703268D-01
MO Center= -1.1D+00, -1.4D-13, 1.8D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.402756 1 Zn s 54 -6.199325 1 Zn dxx
132 4.478796 2 S s 57 -3.925339 1 Zn dyy
59 -3.930287 1 Zn dzz 24 -2.739008 1 Zn px
8 -2.590550 1 Zn s 142 -2.226728 2 S px
5 -2.011788 1 Zn s 125 1.713891 2 S s
Vector 46 Occ=0.000000D+00 E= 2.041872D-01
MO Center= 1.5D+00, 4.9D-14, 2.8D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.518995 2 S py 134 -2.025393 2 S py
144 1.093004 2 S pz 135 -0.878830 2 S pz
140 -0.820067 2 S py 152 0.464542 2 S dxy
28 0.417872 1 Zn py 141 -0.355832 2 S pz
55 0.223492 1 Zn dxy 153 0.201573 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.131064D-01
MO Center= 1.5D+00, 1.8D-14, -5.4D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.615654 2 S pz 135 -2.069347 2 S pz
143 -1.134958 2 S py 134 0.897907 2 S py
141 -0.869416 2 S pz 29 0.430000 1 Zn pz
153 0.398343 2 S dxz 140 0.377247 2 S py
28 -0.186582 1 Zn py 50 -0.173485 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.177714D-01
MO Center= 5.2D-01, 6.0D-15, -2.8D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.099421 1 Zn s 132 -8.156406 2 S s
133 4.226859 2 S px 24 3.769325 1 Zn px
57 -2.593276 1 Zn dyy 59 -2.547459 1 Zn dzz
142 -1.858345 2 S px 125 1.612026 2 S s
8 -1.178242 1 Zn s 139 0.883482 2 S px
Vector 49 Occ=0.000000D+00 E= 2.406782D-01
MO Center= 1.3D+00, -3.4D-15, 4.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122476 2 S dyz 156 -0.574232 2 S dzz
7 -0.506480 1 Zn s 133 -0.469686 2 S px
154 0.470154 2 S dyy 142 0.462176 2 S px
58 -0.386540 1 Zn dyz 125 0.388074 2 S s
24 -0.326299 1 Zn px 4 -0.235821 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417274D-01
MO Center= 1.3D+00, 4.0D-15, -1.8D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057589 2 S dyz 154 -0.568117 2 S dyy
156 0.568398 2 S dzz 58 -0.362170 1 Zn dyz
149 0.222153 2 S dyz 57 0.194721 1 Zn dyy
59 -0.194489 1 Zn dzz 148 -0.119338 2 S dyy
150 0.119392 2 S dzz 84 0.095705 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.003526D-01
MO Center= 1.2D+00, -3.1D-14, -7.8D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.969185 2 S s 132 -2.359260 2 S s
124 -2.084137 2 S s 54 -1.828132 1 Zn dxx
7 1.811156 1 Zn s 151 -1.818550 2 S dxx
154 -1.290541 2 S dyy 156 -1.170924 2 S dzz
24 -1.133131 1 Zn px 59 -0.799361 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.048721D-01
MO Center= 8.2D-01, 4.0D-14, 1.8D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.678886 1 Zn dxy 143 -1.532534 2 S py
152 1.241128 2 S dxy 49 -0.753133 1 Zn dxy
56 0.728512 1 Zn dxz 144 -0.665015 2 S pz
153 0.538558 2 S dxz 134 0.518028 2 S py
31 0.391239 1 Zn dxy 50 -0.326805 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.194589D-01
MO Center= 8.0D-01, 6.9D-15, -1.2D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.656143 1 Zn dxz 144 -1.403454 2 S pz
153 1.256583 2 S dxz 50 -0.826500 1 Zn dxz
55 -0.718648 1 Zn dxy 143 0.608992 2 S py
152 -0.545267 2 S dxy 135 0.436993 2 S pz
32 0.430174 1 Zn dxz 49 0.358641 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.890404D-01
MO Center= 4.1D-01, 7.5D-17, -1.3D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.779000 2 S s 7 -3.409781 1 Zn s
4 3.221824 1 Zn s 142 -2.952845 2 S px
5 2.877691 1 Zn s 57 2.349436 1 Zn dyy
24 -1.805539 1 Zn px 59 1.804974 1 Zn dzz
124 -1.730026 2 S s 132 1.538483 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894453D-01
MO Center= -7.6D-01, -8.4D-15, 9.0D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.877228 1 Zn dyz 58 -1.070750 1 Zn dyz
51 -1.002019 1 Zn dyy 53 1.001349 1 Zn dzz
34 -0.960901 1 Zn dyz 57 0.573165 1 Zn dyy
59 -0.569526 1 Zn dzz 33 0.512207 1 Zn dyy
35 -0.513261 1 Zn dzz 40 0.488369 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.897369D-01
MO Center= -3.5D-01, -5.1D-15, 7.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.155913 2 S s 7 -1.967757 1 Zn s
4 1.847901 1 Zn s 142 -1.763792 2 S px
52 1.719739 1 Zn dyz 5 1.647172 1 Zn s
59 1.640131 1 Zn dzz 24 -1.118653 1 Zn px
124 -1.036178 2 S s 53 -1.026344 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 5.655624D-01
MO Center= -4.6D-01, 6.7D-15, 3.4D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.582172 1 Zn dxy 55 -1.422299 1 Zn dxy
31 -1.240066 1 Zn dxy 50 1.120489 1 Zn dxz
152 0.713693 2 S dxy 37 0.632792 1 Zn dxy
56 -0.617182 1 Zn dxz 32 -0.538105 1 Zn dxz
134 0.386981 2 S py 153 0.309695 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761193D+00
MO Center= -7.5D-01, 1.7D-15, -6.1D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974051 1 Zn px 21 -0.037116 1 Zn px
18 -0.032436 1 Zn px 73 0.025804 1 Zn fxyy
75 0.025661 1 Zn fxzz 70 0.025354 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760853D+00
MO Center= -7.5D-01, -2.8D-15, 6.6D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891454 1 Zn pz 13 -0.386823 1 Zn py
23 -0.036093 1 Zn pz 20 -0.029253 1 Zn pz
72 0.025286 1 Zn fxxz 77 0.025213 1 Zn fyyz
79 0.025154 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.838959D-01
MO Center= 1.8D-01, -6.7D-16, -5.4D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.689266 1 Zn dxx 124 0.445202 2 S s
33 -0.355480 1 Zn dyy 35 -0.336810 1 Zn dzz
123 -0.240622 2 S s 125 0.206328 2 S s
122 -0.140447 2 S s 48 0.087643 1 Zn dxx
121 0.066555 2 S s 7 -0.059956 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.524294D-01
MO Center= -7.5D-01, -5.6D-15, 9.3D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531393 1 Zn dxz 31 -0.664501 1 Zn dxy
50 0.182777 1 Zn dxz 49 -0.079310 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.518230D-01
MO Center= -7.5D-01, -1.8D-15, 8.1D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.158154 1 Zn dyz 33 -0.605463 1 Zn dyy
35 0.605365 1 Zn dzz 52 0.133719 1 Zn dyz
51 -0.069899 1 Zn dyy 53 0.069903 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.518217D-01
MO Center= -7.5D-01, -3.0D-17, -1.9D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.210686 1 Zn dyz 35 -0.582507 1 Zn dzz
33 0.575517 1 Zn dyy 52 0.139704 1 Zn dyz
51 0.067663 1 Zn dyy 53 -0.065966 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.517264D-01
MO Center= -7.5D-01, 2.5D-15, -4.8D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532689 1 Zn dxy 32 0.665063 1 Zn dxz
49 0.184026 1 Zn dxy 50 0.079853 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180800D-01
MO Center= 3.6D-01, 4.9D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.662444 1 Zn dxx 124 -0.496835 2 S s
35 -0.343664 1 Zn dzz 33 -0.335362 1 Zn dyy
123 0.264942 2 S s 125 -0.236367 2 S s
122 0.155789 2 S s 121 -0.073664 2 S s
48 0.071222 1 Zn dxx 151 -0.053948 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.959671D-01
MO Center= 6.6D-01, -3.9D-15, 8.9D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.406220 2 S px 4 0.355522 1 Zn s
125 0.203736 2 S s 136 0.197856 2 S px
124 0.183245 2 S s 3 0.178807 1 Zn s
129 -0.141100 2 S px 142 0.124542 2 S px
123 -0.097574 2 S s 6 -0.081563 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.234411D-01
MO Center= 1.3D+00, 3.1D-15, -6.6D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533562 2 S pz 144 0.278780 2 S pz
138 0.253979 2 S pz 140 -0.231526 2 S py
131 -0.174685 2 S pz 32 -0.134233 1 Zn dxz
143 -0.120966 2 S py 137 -0.110204 2 S py
128 -0.091091 2 S pz 17 0.081628 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.550679D-01
MO Center= -6.6D-01, -8.1D-15, -2.8D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.350197 2 S px 4 0.331917 1 Zn s
15 0.204540 1 Zn px 142 -0.187171 2 S px
18 0.178054 1 Zn px 136 -0.164585 2 S px
30 -0.140393 1 Zn dxx 3 0.133177 1 Zn s
129 0.114081 2 S px 24 0.107084 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.452459D-01
MO Center= 1.1D+00, 1.1D-14, 1.1D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.440941 2 S py 143 0.360742 2 S py
137 0.207962 2 S py 141 0.191329 2 S pz
144 0.156538 2 S pz 130 -0.150720 2 S py
16 0.114121 1 Zn py 31 -0.106053 1 Zn dxy
19 0.098545 1 Zn py 138 0.090241 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.116508D-01
MO Center= -7.7D-01, -7.6D-14, 1.4D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.490748 1 Zn pz 17 0.350858 1 Zn pz
20 0.294191 1 Zn pz 25 -0.212943 1 Zn py
141 -0.183635 2 S pz 144 -0.182479 2 S pz
16 -0.152330 1 Zn py 19 -0.127558 1 Zn py
138 -0.084138 2 S pz 153 -0.083382 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.077929D-01
MO Center= -5.9D-01, 4.4D-14, 4.8D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.523766 1 Zn py 16 0.330994 1 Zn py
19 0.276987 1 Zn py 143 -0.267451 2 S py
140 -0.238618 2 S py 26 0.227271 1 Zn pz
17 0.143545 1 Zn pz 20 0.120276 1 Zn pz
144 -0.116059 2 S pz 141 -0.103538 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.361898D-01
MO Center= 1.4D-01, 4.2D-13, -1.8D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.136493 1 Zn s 24 1.072479 1 Zn px
132 -0.842902 2 S s 8 0.414751 1 Zn s
125 -0.393032 2 S s 27 0.376763 1 Zn px
133 0.256990 2 S px 124 -0.239425 2 S s
142 0.144798 2 S px 139 0.118543 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232018D-01
MO Center= -2.2D+00, -1.9D-12, 4.1D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.855961 1 Zn s 132 0.701216 2 S s
4 0.601669 1 Zn s 24 -0.594275 1 Zn px
142 -0.286699 2 S px 5 0.259576 1 Zn s
27 -0.247508 1 Zn px 133 -0.217903 2 S px
30 -0.172606 1 Zn dxx 125 0.156209 2 S s
Vector 29 Occ=0.000000D+00 E=-8.595064D-02
MO Center= -3.9D-01, 8.8D-13, -2.0D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.934528 1 Zn pz 28 -0.406610 1 Zn py
17 -0.240036 1 Zn pz 26 -0.207452 1 Zn pz
135 0.200301 2 S pz 20 -0.195494 1 Zn pz
56 -0.138333 1 Zn dxz 16 0.104550 1 Zn py
25 0.090172 1 Zn py 134 -0.087064 2 S py
Vector 30 Occ=0.000000D+00 E=-8.564516D-02
MO Center= -1.6D-01, -5.7D-14, 2.9D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.834929 1 Zn py 29 0.363371 1 Zn pz
134 0.282276 2 S py 16 -0.279490 1 Zn py
19 -0.226493 1 Zn py 25 -0.135754 1 Zn py
55 -0.122772 1 Zn dxy 135 0.122915 2 S pz
17 -0.121514 1 Zn pz 20 -0.098564 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.455072D-02
MO Center= 2.1D+00, 2.3D-13, 6.7D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.039048 1 Zn s 132 -2.666220 2 S s
24 1.793587 1 Zn px 142 0.957169 2 S px
133 -0.523801 2 S px 8 -0.327614 1 Zn s
27 -0.320139 1 Zn px 59 -0.295166 1 Zn dzz
54 -0.228395 1 Zn dxx 57 -0.224694 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.855250D-02
MO Center= -7.2D-01, -2.8D-12, 1.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.827467 2 S s 133 -2.319504 2 S px
24 -1.866248 1 Zn px 7 -1.697579 1 Zn s
27 1.121222 1 Zn px 59 -0.497026 1 Zn dzz
57 -0.403906 1 Zn dyy 8 -0.325870 1 Zn s
54 -0.278701 1 Zn dxx 51 -0.238685 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.661451D-02
MO Center= 3.6D-01, -2.3D-12, -1.0D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.866311 2 S py 143 -0.849571 2 S py
135 0.808547 2 S pz 28 -0.759409 1 Zn py
55 0.408096 1 Zn dxy 144 -0.368055 2 S pz
29 -0.329148 1 Zn pz 25 -0.322041 1 Zn py
140 -0.229680 2 S py 56 0.176915 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424112D-02
MO Center= 6.7D-01, 3.8D-12, -8.7D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.035212 2 S pz 144 -0.995146 2 S pz
134 -0.881944 2 S py 29 -0.655027 1 Zn pz
26 -0.470142 1 Zn pz 143 0.431228 2 S py
56 0.366225 1 Zn dxz 28 0.283738 1 Zn py
25 0.203736 1 Zn py 17 0.188068 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.188475D-02
MO Center= 3.9D-01, 7.9D-13, -1.4D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.025002 2 S s 8 -2.148834 1 Zn s
24 -1.435974 1 Zn px 27 -1.006159 1 Zn px
142 -0.806496 2 S px 133 -0.717438 2 S px
59 -0.693998 1 Zn dzz 125 -0.665895 2 S s
58 0.660944 1 Zn dyz 54 -0.603699 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.912211D-02
MO Center= -6.6D-01, -2.2D-14, 8.5D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210227 1 Zn dyz 57 -0.646931 1 Zn dyy
59 0.646979 1 Zn dzz 155 0.121397 2 S dyz
52 -0.108803 1 Zn dyz 40 -0.105191 1 Zn dyz
34 -0.072725 1 Zn dyz 154 -0.064889 2 S dyy
156 0.064900 2 S dzz 51 0.058172 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.849455D-02
MO Center= -2.5D-01, -1.3D-13, 2.8D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.935264 2 S s 8 -1.458755 1 Zn s
58 -1.106920 1 Zn dyz 57 -1.047389 1 Zn dyy
24 -0.923883 1 Zn px 54 -0.694029 1 Zn dxx
7 0.680661 1 Zn s 133 -0.646512 2 S px
125 -0.450196 2 S s 27 -0.436133 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.440350D-02
MO Center= -1.2D+00, -1.2D-12, 2.4D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.118355 1 Zn s 132 -6.940038 2 S s
133 3.380554 2 S px 8 -2.656771 1 Zn s
24 2.185440 1 Zn px 59 -1.297217 1 Zn dzz
57 -1.239458 1 Zn dyy 54 -1.187700 1 Zn dxx
125 0.982048 2 S s 27 0.588135 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.548262D-02
MO Center= -6.0D-01, 1.3D-13, 3.9D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892526 1 Zn dxy 56 0.820785 1 Zn dxz
28 0.587067 1 Zn py 143 -0.569115 2 S py
134 -0.314831 2 S py 16 0.262600 1 Zn py
29 0.254561 1 Zn pz 144 -0.246830 2 S pz
152 -0.245145 2 S dxy 25 -0.243398 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.025973D-02
MO Center= -7.0D-01, 1.3D-12, -3.0D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.707154 1 Zn dxz 55 -0.740241 1 Zn dxy
29 0.708560 1 Zn pz 26 -0.547744 1 Zn pz
144 -0.408691 2 S pz 17 0.379475 1 Zn pz
135 -0.369783 2 S pz 28 -0.307337 1 Zn py
20 0.299398 1 Zn pz 153 -0.263338 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.976336D-02
MO Center= -3.0D-01, 5.7D-14, -1.2D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.129077 1 Zn py 26 0.923815 1 Zn pz
28 -0.892442 1 Zn py 55 0.864899 1 Zn dxy
16 -0.833565 1 Zn py 19 -0.671533 1 Zn py
29 -0.387292 1 Zn pz 56 0.375160 1 Zn dxz
17 -0.361628 1 Zn pz 134 -0.322479 2 S py
Vector 42 Occ=0.000000D+00 E= 5.176237D-02
MO Center= -3.3D-01, 1.0D-12, -2.4D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.041494 1 Zn pz 56 1.099706 1 Zn dxz
25 -0.885786 1 Zn py 29 -0.817510 1 Zn pz
17 -0.779119 1 Zn pz 20 -0.628808 1 Zn pz
144 -0.500431 2 S pz 55 -0.477215 1 Zn dxy
28 0.354679 1 Zn py 16 0.338102 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.852659D-02
MO Center= 5.2D-02, -3.1D-13, 4.8D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.901206 2 S s 7 8.769702 1 Zn s
24 6.101986 1 Zn px 133 4.626486 2 S px
54 1.370657 1 Zn dxx 4 1.052428 1 Zn s
15 -1.022550 1 Zn px 18 -0.921189 1 Zn px
27 -0.835664 1 Zn px 5 0.720166 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.211574D-01
MO Center= 1.1D+00, 3.8D-14, -7.9D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.960944 1 Zn s 132 -5.279718 2 S s
24 4.210854 1 Zn px 125 -3.753156 2 S s
142 3.190750 2 S px 57 -2.592830 1 Zn dyy
59 -2.600466 1 Zn dzz 4 -1.571362 1 Zn s
5 -1.555657 1 Zn s 8 -1.166929 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756722D-01
MO Center= -1.1D+00, 3.4D-13, -2.9D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.083108 1 Zn s 54 -6.367708 1 Zn dxx
132 4.745472 2 S s 57 -3.887946 1 Zn dyy
59 -3.903743 1 Zn dzz 24 -2.949648 1 Zn px
8 -2.568338 1 Zn s 142 -2.515779 2 S px
5 -2.059986 1 Zn s 125 2.069372 2 S s
Vector 46 Occ=0.000000D+00 E= 1.861255D-01
MO Center= 1.4D+00, -1.8D-13, -7.6D-14, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834979 2 S py 134 -2.271808 2 S py
144 1.230636 2 S pz 135 -0.986123 2 S pz
140 -0.983098 2 S py 28 0.510774 1 Zn py
141 -0.426748 2 S pz 29 0.221740 1 Zn pz
152 0.209019 2 S dxy 49 -0.186537 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.109015D-01
MO Center= 1.5D+00, -8.7D-16, -6.1D-15, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695206 2 S pz 135 -2.109869 2 S pz
143 -1.169971 2 S py 134 0.915923 2 S py
141 -0.908961 2 S pz 29 0.448023 1 Zn pz
140 0.394579 2 S py 153 0.327765 2 S dxz
28 -0.194470 1 Zn py 50 -0.156944 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.223549D-01
MO Center= 4.4D-01, -1.3D-14, 3.8D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.193686 1 Zn s 132 -8.232726 2 S s
133 4.238430 2 S px 24 3.942843 1 Zn px
57 -2.610917 1 Zn dyy 59 -2.591783 1 Zn dzz
142 -1.809213 2 S px 125 1.418736 2 S s
8 -1.189557 1 Zn s 139 0.914587 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766144D-01
MO Center= 1.3D+00, 5.5D-15, -4.6D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075430 2 S dyz 154 -0.574870 2 S dyy
156 0.574846 2 S dzz 58 -0.323939 1 Zn dyz
149 0.206300 2 S dyz 57 0.173208 1 Zn dyy
59 -0.173106 1 Zn dzz 148 -0.110281 2 S dyy
150 0.110273 2 S dzz 84 0.101656 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.891838D-01
MO Center= 1.3D+00, -1.1D-15, -3.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.106806 2 S s 155 1.126230 2 S dyz
156 -0.863012 2 S dzz 124 -0.526762 2 S s
132 -0.426839 2 S s 151 -0.401368 2 S dxx
54 -0.373217 1 Zn dxx 58 -0.326574 1 Zn dyz
24 -0.306156 1 Zn px 149 0.211566 2 S dyz
Vector 51 Occ=0.000000D+00 E= 3.000745D-01
MO Center= 1.2D+00, -1.9D-14, -3.1D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.437282 2 S s 132 -2.659880 2 S s
124 -2.191193 2 S s 7 2.126490 1 Zn s
151 -1.877288 2 S dxx 54 -1.863900 1 Zn dxx
154 -1.446236 2 S dyy 156 -1.224961 2 S dzz
24 -1.007369 1 Zn px 59 -0.811280 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.204863D-01
MO Center= 7.9D-01, -2.6D-15, -2.1D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.614205 1 Zn dxy 152 1.314515 2 S dxy
143 -1.095645 2 S py 49 -0.847798 1 Zn dxy
56 0.700366 1 Zn dxz 153 0.570341 2 S dxz
144 -0.475300 2 S pz 31 0.445276 1 Zn dxy
50 -0.367846 1 Zn dxz 146 0.267066 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.316679D-01
MO Center= 7.7D-01, 5.6D-15, -1.3D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.680870 1 Zn dxz 144 -1.275431 2 S pz
153 1.271432 2 S dxz 50 -0.879255 1 Zn dxz
55 -0.729283 1 Zn dxy 143 0.553439 2 S py
152 -0.551638 2 S dxy 32 0.456787 1 Zn dxz
49 0.381477 1 Zn dxy 135 0.340011 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827804D-01
MO Center= -1.7D-01, -2.4D-15, -4.1D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.829407 2 S s 7 -2.820132 1 Zn s
4 2.570580 1 Zn s 5 2.430062 1 Zn s
57 2.168460 1 Zn dyy 142 -2.040225 2 S px
52 -1.585561 1 Zn dyz 59 1.330015 1 Zn dzz
24 -1.302982 1 Zn px 124 -1.172033 2 S s
Vector 55 Occ=0.000000D+00 E= 4.898015D-01
MO Center= -7.6D-01, 6.3D-15, -1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876069 1 Zn dyz 58 -1.070134 1 Zn dyz
51 -1.002984 1 Zn dyy 53 1.002883 1 Zn dzz
34 -0.960278 1 Zn dyz 57 0.572292 1 Zn dyy
59 -0.571881 1 Zn dzz 33 0.513290 1 Zn dyy
35 -0.513426 1 Zn dzz 40 0.489128 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.976229D-01
MO Center= 2.2D-01, -4.6D-16, -4.8D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.042620 2 S s 7 -3.615917 1 Zn s
4 3.300657 1 Zn s 5 2.989932 1 Zn s
142 -2.631623 2 S px 59 2.528703 1 Zn dzz
57 1.871535 1 Zn dyy 24 -1.639033 1 Zn px
124 -1.489694 2 S s 132 1.493029 2 S s
Vector 57 Occ=0.000000D+00 E= 5.631351D-01
MO Center= -4.3D-01, 2.7D-15, -2.7D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.553804 1 Zn dxy 55 -1.353854 1 Zn dxy
31 -1.234561 1 Zn dxy 50 1.107935 1 Zn dxz
152 0.785248 2 S dxy 37 0.632056 1 Zn dxy
56 -0.587349 1 Zn dxz 32 -0.535597 1 Zn dxz
153 0.340672 2 S dxz 134 0.315442 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.413036 0.000000 0.000000 0.001249 -0.000000 -0.000000
2 S 2.713590 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1238.9 date: Thu Nov 4 12:39:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260827885863
One electron energy = -3251.574186316942
Coulomb energy = 1055.142147406211
Exchange-Corr. energy = -96.585557135406
Nuclear repulsion energy = 115.756768160273
Numeric. integr. density = 44.999999978552
Total iterative time = 68.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761325D+00
MO Center= -7.6D-01, 3.3D-16, -2.9D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975005 1 Zn px 21 -0.036426 1 Zn px
18 -0.032370 1 Zn px 73 0.025083 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760219D+00
MO Center= -7.6D-01, -1.7D-15, 2.1D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892470 1 Zn pz 13 -0.387263 1 Zn py
23 -0.035298 1 Zn pz 20 -0.029054 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.021979D+00
MO Center= 9.3D-01, 1.4D-17, 2.6D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.591476 2 S s 30 0.383993 1 Zn dxx
123 -0.327983 2 S s 125 0.250277 2 S s
33 -0.187383 1 Zn dyy 35 -0.187526 1 Zn dzz
122 -0.184807 2 S s 121 0.090020 2 S s
151 0.071879 2 S dxx 154 0.059837 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.539012D-01
MO Center= -7.6D-01, 1.6D-16, 6.0D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.533004 1 Zn dxy 32 0.665206 1 Zn dxz
49 0.181498 1 Zn dxy 50 0.078756 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.522200D-01
MO Center= -7.6D-01, -2.4D-15, 4.9D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533420 1 Zn dxz 31 -0.665387 1 Zn dxy
50 0.180633 1 Zn dxz 49 -0.078381 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.515921D-01
MO Center= -7.6D-01, 6.3D-16, -2.1D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222647 1 Zn dyz 33 0.596148 1 Zn dyy
35 -0.546883 1 Zn dzz 52 0.141851 1 Zn dyz
51 0.070106 1 Zn dyy 53 -0.062508 1 Zn dzz
30 -0.047528 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.515534D-01
MO Center= -7.6D-01, 1.1D-15, 6.5D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144785 1 Zn dyz 33 -0.612277 1 Zn dyy
35 0.612244 1 Zn dzz 52 0.132721 1 Zn dyz
51 -0.070992 1 Zn dyy 53 0.070973 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393553D-01
MO Center= -3.7D-01, -1.7D-15, -4.6D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875063 1 Zn dxx 35 -0.476199 1 Zn dzz
33 -0.413393 1 Zn dyy 124 -0.283154 2 S s
123 0.154020 2 S s 125 -0.122418 2 S s
48 0.100687 1 Zn dxx 122 0.087703 2 S s
34 0.067151 1 Zn dyz 53 -0.062824 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.142869D-01
MO Center= 8.3D-01, -3.6D-16, 5.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453727 2 S px 4 0.322627 1 Zn s
136 0.224477 2 S px 125 0.177006 2 S s
124 0.162662 2 S s 3 0.161198 1 Zn s
129 -0.157151 2 S px 142 0.121728 2 S px
35 -0.090295 1 Zn dzz 123 -0.086864 2 S s
Vector 22 Occ=1.000000D+00 E=-5.845704D-01
MO Center= 1.3D+00, 1.3D-15, 8.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564757 2 S py 137 0.274201 2 S py
141 0.245063 2 S pz 143 0.241839 2 S py
130 -0.185567 2 S py 31 -0.144252 1 Zn dxy
138 0.118982 2 S pz 144 0.104940 2 S pz
127 -0.095189 2 S py 131 -0.080522 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.446751D-01
MO Center= 1.3D+00, 2.3D-15, -6.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548947 2 S pz 138 0.265546 2 S pz
144 0.256779 2 S pz 140 -0.238202 2 S py
131 -0.180434 2 S pz 32 -0.139599 1 Zn dxz
137 -0.115228 2 S py 143 -0.111423 2 S py
128 -0.093193 2 S pz 130 0.078295 2 S py
Vector 24 Occ=0.000000D+00 E=-3.579262D-01
MO Center= -8.7D-01, 1.3D-14, -2.9D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408912 1 Zn s 139 -0.314358 2 S px
15 0.188869 1 Zn px 142 -0.183431 2 S px
18 0.162077 1 Zn px 30 -0.155809 1 Zn dxx
136 -0.153947 2 S px 3 0.149905 1 Zn s
129 0.103251 2 S px 51 -0.091196 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.192250D-01
MO Center= -8.2D-01, 2.4D-14, -2.9D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470182 1 Zn py 16 0.361527 1 Zn py
19 0.301580 1 Zn py 26 0.204000 1 Zn pz
140 -0.157910 2 S py 17 0.156756 1 Zn pz
143 -0.143368 2 S py 20 0.130972 1 Zn pz
152 -0.101423 2 S dxy 137 -0.078693 2 S py
Vector 26 Occ=0.000000D+00 E=-2.138119D-01
MO Center= -8.4D-01, -6.5D-15, 1.5D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494339 1 Zn pz 17 0.347786 1 Zn pz
20 0.290358 1 Zn pz 25 -0.214488 1 Zn py
141 -0.167627 2 S pz 144 -0.155737 2 S pz
16 -0.150997 1 Zn py 19 -0.125863 1 Zn py
56 -0.088490 1 Zn dxz 153 -0.088452 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.358921D-01
MO Center= -7.8D-01, -2.8D-14, 1.3D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.139629 2 S s 24 1.115312 1 Zn px
7 1.084436 1 Zn s 27 0.434285 1 Zn px
125 -0.378754 2 S s 133 0.334079 2 S px
142 0.259790 2 S px 124 -0.233422 2 S s
8 0.219504 1 Zn s 54 -0.201014 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200284D-01
MO Center= -1.2D+00, 1.1D-12, -1.9D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.169438 1 Zn s 4 0.451863 1 Zn s
24 -0.199512 1 Zn px 132 0.200230 2 S s
5 0.138791 1 Zn s 133 -0.139174 2 S px
142 -0.135786 2 S px 48 -0.111745 1 Zn dxx
53 -0.107323 1 Zn dzz 30 -0.106472 1 Zn dxx
Vector 29 Occ=0.000000D+00 E=-8.821033D-02
MO Center= -2.6D-01, -2.4D-13, -1.1D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.916139 1 Zn py 29 0.397260 1 Zn pz
134 0.293521 2 S py 25 -0.248723 1 Zn py
16 -0.216470 1 Zn py 19 -0.176904 1 Zn py
55 -0.160403 1 Zn dxy 135 0.127343 2 S pz
26 -0.107870 1 Zn pz 152 0.105841 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.438564D-02
MO Center= -2.9D-01, -6.3D-13, 1.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.924808 1 Zn pz 28 -0.401064 1 Zn py
135 0.270998 2 S pz 26 -0.248599 1 Zn pz
17 -0.222045 1 Zn pz 20 -0.181604 1 Zn pz
56 -0.135667 1 Zn dxz 134 -0.117448 2 S py
25 0.107788 1 Zn py 16 0.096342 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.747668D-02
MO Center= 1.5D+00, 5.3D-13, -1.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.496424 1 Zn s 132 -2.056905 2 S s
24 1.629637 1 Zn px 142 0.832990 2 S px
27 -0.731598 1 Zn px 8 -0.344029 1 Zn s
133 -0.296964 2 S px 54 -0.260426 1 Zn dxx
15 0.150579 1 Zn px 139 0.142732 2 S px
Vector 32 Occ=0.000000D+00 E=-5.277335D-02
MO Center= -3.7D-01, 1.1D-12, -2.8D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.134285 2 S px 27 -1.141806 1 Zn px
132 -1.017298 2 S s 24 0.947455 1 Zn px
59 0.606257 1 Zn dzz 57 0.596416 1 Zn dyy
54 0.414878 1 Zn dxx 8 0.353009 1 Zn s
142 -0.350840 2 S px 51 0.213092 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.869453D-02
MO Center= 4.9D-01, 2.5D-13, 1.0D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.006426 2 S py 143 -1.034056 2 S py
135 0.871056 2 S pz 28 -0.634257 1 Zn py
25 -0.489112 1 Zn py 55 0.487039 1 Zn dxy
144 -0.448920 2 S pz 29 -0.275389 1 Zn pz
26 -0.212322 1 Zn pz 56 0.211431 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.472185D-02
MO Center= 5.0D-01, -1.3D-12, 3.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.005934 2 S pz 144 -1.034085 2 S pz
134 -0.870841 2 S py 29 -0.659613 1 Zn pz
56 0.482616 1 Zn dxz 143 0.448928 2 S py
26 -0.439332 1 Zn pz 28 0.286327 1 Zn py
55 -0.209529 1 Zn dxy 17 0.191384 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.370640D-02
MO Center= -6.4D-01, -2.2D-15, -2.8D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.200056 1 Zn dyz 57 -0.640646 1 Zn dyy
59 0.641078 1 Zn dzz 155 0.152706 2 S dyz
52 -0.105154 1 Zn dyz 40 -0.099050 1 Zn dyz
154 -0.081535 2 S dyy 156 0.081563 2 S dzz
34 -0.078441 1 Zn dyz 51 0.056242 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.340015D-02
MO Center= -6.5D-01, 9.1D-15, -6.9D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.275655 1 Zn dyz 7 -0.862651 1 Zn s
57 0.673177 1 Zn dyy 59 -0.521224 1 Zn dzz
132 0.401846 2 S s 8 0.205952 1 Zn s
133 -0.196627 2 S px 155 0.165641 2 S dyz
24 -0.120828 1 Zn px 52 -0.110759 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.282996D-02
MO Center= -1.7D-02, 1.5D-13, -7.4D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.864578 1 Zn s 8 -3.541555 1 Zn s
132 1.572343 2 S s 54 -1.480838 1 Zn dxx
59 -1.312749 1 Zn dzz 57 -1.267867 1 Zn dyy
133 0.867440 2 S px 142 -0.809821 2 S px
27 -0.540783 1 Zn px 48 -0.527876 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.163996D-02
MO Center= -4.4D-02, 3.6D-13, -7.2D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.181499 1 Zn s 132 -9.286699 2 S s
133 3.634880 2 S px 24 3.001021 1 Zn px
125 1.608760 2 S s 8 -0.901529 1 Zn s
27 0.881759 1 Zn px 59 -0.645390 1 Zn dzz
57 -0.558199 1 Zn dyy 54 -0.454649 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.655937D-03
MO Center= -5.7D-01, -1.9D-13, -7.0D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661896 1 Zn dxy 28 0.737462 1 Zn py
56 0.721069 1 Zn dxz 134 -0.564796 2 S py
25 -0.414524 1 Zn py 29 0.319962 1 Zn pz
152 -0.314038 2 S dxy 16 0.295267 1 Zn py
143 -0.269905 2 S py 135 -0.245042 2 S pz
Vector 40 Occ=0.000000D+00 E= 9.894084D-03
MO Center= -5.8D-01, -6.0D-13, 1.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.722014 1 Zn dxz 55 -0.747131 1 Zn dxy
29 0.708898 1 Zn pz 135 -0.522253 2 S pz
26 -0.400487 1 Zn pz 144 -0.330177 2 S pz
17 0.313949 1 Zn pz 28 -0.307581 1 Zn py
153 -0.275564 2 S dxz 20 0.250190 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.099839D-02
MO Center= -3.8D-01, -3.8D-13, 9.1D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.068146 1 Zn pz 56 1.004958 1 Zn dxz
25 -0.901929 1 Zn py 29 -0.831243 1 Zn pz
17 -0.807021 1 Zn pz 20 -0.650438 1 Zn pz
144 -0.482645 2 S pz 55 -0.438244 1 Zn dxy
28 0.362533 1 Zn py 16 0.351997 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.140623D-02
MO Center= -4.1D-01, -4.6D-14, 1.8D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.056105 1 Zn py 55 0.980482 1 Zn dxy
26 0.896737 1 Zn pz 28 -0.839368 1 Zn py
16 -0.806264 1 Zn py 19 -0.649878 1 Zn py
143 -0.508099 2 S py 56 0.427641 1 Zn dxz
29 -0.366053 1 Zn pz 17 -0.351589 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.518308D-02
MO Center= -7.4D-02, 1.8D-14, -8.0D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.267525 2 S s 7 7.833401 1 Zn s
24 5.767144 1 Zn px 133 4.352759 2 S px
54 1.268408 1 Zn dxx 4 1.045566 1 Zn s
15 -1.000933 1 Zn px 18 -0.897905 1 Zn px
27 -0.825473 1 Zn px 5 0.706656 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.151886D-01
MO Center= 8.3D-01, 1.0D-15, 9.2D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.493122 1 Zn s 132 -6.432229 2 S s
24 4.994778 1 Zn px 125 -3.991926 2 S s
142 3.170317 2 S px 59 -2.388191 1 Zn dzz
57 -2.360778 1 Zn dyy 5 -1.339386 1 Zn s
4 -1.322636 1 Zn s 8 -1.056134 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.701005D-01
MO Center= -1.1D+00, -7.8D-14, 2.1D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.477301 1 Zn s 54 -6.195032 1 Zn dxx
132 4.405897 2 S s 57 -3.940462 1 Zn dyy
59 -3.945659 1 Zn dzz 24 -2.706507 1 Zn px
8 -2.592135 1 Zn s 142 -2.174096 2 S px
5 -2.038587 1 Zn s 125 1.650931 2 S s
Vector 46 Occ=0.000000D+00 E= 2.044743D-01
MO Center= 1.5D+00, 6.4D-15, 9.3D-15, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519634 2 S py 134 -2.021653 2 S py
144 1.093358 2 S pz 135 -0.877263 2 S pz
140 -0.820559 2 S py 152 0.465367 2 S dxy
28 0.415075 1 Zn py 141 -0.356071 2 S pz
55 0.217490 1 Zn dxy 153 0.201944 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.133970D-01
MO Center= 1.5D+00, 1.8D-14, -4.5D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616378 2 S pz 135 -2.065701 2 S pz
143 -1.135349 2 S py 134 0.896390 2 S py
141 -0.870171 2 S pz 29 0.427202 1 Zn pz
153 0.398541 2 S dxz 140 0.377600 2 S py
28 -0.185379 1 Zn py 152 -0.172936 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.169810D-01
MO Center= 5.4D-01, 1.4D-14, -2.8D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.007072 1 Zn s 132 -8.035747 2 S s
133 4.214804 2 S px 24 3.733627 1 Zn px
57 -2.588675 1 Zn dyy 59 -2.542918 1 Zn dzz
142 -1.880344 2 S px 125 1.606566 2 S s
8 -1.181427 1 Zn s 139 0.882171 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407230D-01
MO Center= 1.3D+00, -1.0D-14, 2.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122539 2 S dyz 156 -0.574904 2 S dzz
7 -0.506316 1 Zn s 133 -0.468532 2 S px
154 0.469033 2 S dyy 142 0.466156 2 S px
125 0.392902 2 S s 58 -0.381126 1 Zn dyz
24 -0.321711 1 Zn px 149 0.234536 2 S dyz
Vector 50 Occ=0.000000D+00 E= 2.417855D-01
MO Center= 1.3D+00, 2.6D-15, -5.1D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057387 2 S dyz 154 -0.568259 2 S dyy
156 0.568573 2 S dzz 58 -0.357000 1 Zn dyz
149 0.222165 2 S dyz 57 0.192058 1 Zn dyy
59 -0.191779 1 Zn dzz 148 -0.119397 2 S dyy
150 0.119458 2 S dzz 84 0.094447 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.000154D-01
MO Center= 1.2D+00, -2.1D-14, -6.5D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.952228 2 S s 132 -2.443246 2 S s
124 -2.086215 2 S s 7 1.850698 1 Zn s
151 -1.817447 2 S dxx 54 -1.785996 1 Zn dxx
154 -1.293594 2 S dyy 156 -1.172945 2 S dzz
24 -1.082036 1 Zn px 59 -0.787432 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.042509D-01
MO Center= 8.2D-01, 3.3D-14, 1.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.671425 1 Zn dxy 143 -1.519103 2 S py
152 1.243962 2 S dxy 49 -0.748430 1 Zn dxy
56 0.725273 1 Zn dxz 144 -0.659188 2 S pz
153 0.539786 2 S dxz 134 0.511852 2 S py
31 0.386992 1 Zn dxy 50 -0.324762 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.189025D-01
MO Center= 8.1D-01, 7.7D-15, -1.7D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.649087 1 Zn dxz 144 -1.388803 2 S pz
153 1.259825 2 S dxz 50 -0.822400 1 Zn dxz
55 -0.715584 1 Zn dxy 143 0.602631 2 S py
152 -0.546672 2 S dxy 135 0.429840 2 S pz
32 0.426353 1 Zn dxz 49 0.356862 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.879752D-01
MO Center= 7.5D-01, 7.5D-16, -1.2D-14, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.740271 2 S s 7 -3.794302 1 Zn s
4 3.556593 1 Zn s 142 -3.369196 2 S px
5 3.169616 1 Zn s 57 2.394920 1 Zn dyy
59 2.197365 1 Zn dzz 24 -2.074451 1 Zn px
124 -1.974468 2 S s 132 1.745812 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894703D-01
MO Center= -7.7D-01, -7.8D-15, 6.3D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.884557 1 Zn dyz 58 -1.075149 1 Zn dyz
51 -0.998735 1 Zn dyy 53 0.997890 1 Zn dzz
34 -0.964752 1 Zn dyz 57 0.571332 1 Zn dyy
59 -0.567742 1 Zn dzz 33 0.510537 1 Zn dyy
35 -0.511584 1 Zn dzz 40 0.490330 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896401D-01
MO Center= -7.1D-01, -3.3D-15, 6.3D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.960463 1 Zn dyz 125 1.581138 2 S s
58 -1.119806 1 Zn dyz 53 -1.019340 1 Zn dzz
34 -1.003663 1 Zn dyz 59 0.916976 1 Zn dzz
51 0.831696 1 Zn dyy 7 -0.669101 1 Zn s
142 -0.648227 2 S px 4 0.618315 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.640614D-01
MO Center= -4.7D-01, 1.0D-15, 4.3D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.579025 1 Zn dxy 55 -1.425465 1 Zn dxy
31 -1.240982 1 Zn dxy 50 1.119133 1 Zn dxz
152 0.700570 2 S dxy 37 0.632588 1 Zn dxy
56 -0.618561 1 Zn dxz 32 -0.538507 1 Zn dxz
134 0.386168 2 S py 153 0.304003 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.760881D+00
MO Center= -7.6D-01, 3.0D-15, -9.1D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974032 1 Zn px 21 -0.037142 1 Zn px
18 -0.032422 1 Zn px 73 0.025825 1 Zn fxyy
75 0.025686 1 Zn fxzz 70 0.025375 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760654D+00
MO Center= -7.6D-01, -3.9D-15, 9.8D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891470 1 Zn pz 13 -0.386833 1 Zn py
23 -0.036076 1 Zn pz 20 -0.029244 1 Zn pz
72 0.025262 1 Zn fxxz 77 0.025201 1 Zn fyyz
79 0.025144 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.825384D-01
MO Center= 1.6D-01, -6.1D-16, -4.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.692706 1 Zn dxx 124 0.442916 2 S s
33 -0.357555 1 Zn dyy 35 -0.338525 1 Zn dzz
123 -0.239252 2 S s 125 0.205009 2 S s
122 -0.139720 2 S s 48 0.088803 1 Zn dxx
121 0.066203 2 S s 7 -0.059854 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.521239D-01
MO Center= -7.6D-01, -9.4D-15, 9.4D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531601 1 Zn dxz 31 -0.664593 1 Zn dxy
50 0.182650 1 Zn dxz 49 -0.079255 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.516322D-01
MO Center= -7.6D-01, 3.1D-15, 5.1D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157471 1 Zn dyz 33 -0.605806 1 Zn dyy
35 0.605707 1 Zn dzz 52 0.133692 1 Zn dyz
51 -0.069967 1 Zn dyy 53 0.069969 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.516308D-01
MO Center= -7.6D-01, 1.5D-15, -3.1D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211367 1 Zn dyz 35 -0.582439 1 Zn dzz
33 0.574900 1 Zn dyy 52 0.139838 1 Zn dyz
51 0.067625 1 Zn dyy 53 -0.065977 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.514627D-01
MO Center= -7.6D-01, -4.3D-16, -7.7D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532846 1 Zn dxy 32 0.665133 1 Zn dxz
49 0.183890 1 Zn dxy 50 0.079794 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180717D-01
MO Center= 3.7D-01, 5.0D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.658698 1 Zn dxx 124 -0.499467 2 S s
35 -0.341557 1 Zn dzz 33 -0.333645 1 Zn dyy
123 0.266428 2 S s 125 -0.238169 2 S s
122 0.156630 2 S s 121 -0.074060 2 S s
48 0.070630 1 Zn dxx 151 -0.054147 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.952270D-01
MO Center= 6.4D-01, -4.2D-15, 9.1D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.404786 2 S px 4 0.355621 1 Zn s
125 0.202235 2 S s 136 0.196737 2 S px
124 0.182459 2 S s 3 0.178348 1 Zn s
129 -0.140406 2 S px 142 0.124348 2 S px
123 -0.097126 2 S s 6 -0.081459 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.228385D-01
MO Center= 1.3D+00, 4.4D-15, -9.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533987 2 S pz 144 0.279610 2 S pz
138 0.254186 2 S pz 140 -0.231712 2 S py
131 -0.174795 2 S pz 32 -0.132167 1 Zn dxz
143 -0.121329 2 S py 137 -0.110295 2 S py
128 -0.091154 2 S pz 17 0.080881 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.555055D-01
MO Center= -6.6D-01, -6.2D-15, -1.6D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.352088 2 S px 4 0.331274 1 Zn s
15 0.204163 1 Zn px 142 -0.187932 2 S px
18 0.177684 1 Zn px 136 -0.165232 2 S px
30 -0.139346 1 Zn dxx 3 0.133297 1 Zn s
129 0.114634 2 S px 24 0.105838 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.446001D-01
MO Center= 1.1D+00, 1.1D-14, 1.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441179 2 S py 143 0.362072 2 S py
137 0.208062 2 S py 141 0.191435 2 S pz
144 0.157113 2 S pz 130 -0.150776 2 S py
16 0.113645 1 Zn py 31 -0.104361 1 Zn dxy
19 0.098088 1 Zn py 138 0.090284 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.119299D-01
MO Center= -7.8D-01, -7.8D-14, 1.7D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.488717 1 Zn pz 17 0.351280 1 Zn pz
20 0.294566 1 Zn pz 25 -0.212067 1 Zn py
141 -0.182214 2 S pz 144 -0.180560 2 S pz
16 -0.152517 1 Zn py 19 -0.127726 1 Zn py
138 -0.083628 2 S pz 153 -0.082841 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.080957D-01
MO Center= -6.0D-01, -8.2D-16, 2.9D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.521114 1 Zn py 16 0.331599 1 Zn py
19 0.277530 1 Zn py 143 -0.265692 2 S py
140 -0.237471 2 S py 26 0.226132 1 Zn pz
17 0.143813 1 Zn pz 20 0.120515 1 Zn pz
144 -0.115286 2 S pz 141 -0.103045 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.363745D-01
MO Center= 9.7D-02, 5.9D-14, -1.4D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.124623 1 Zn s 24 1.077611 1 Zn px
132 -0.844241 2 S s 8 0.402820 1 Zn s
125 -0.394030 2 S s 27 0.378195 1 Zn px
133 0.259114 2 S px 124 -0.239459 2 S s
142 0.153268 2 S px 139 0.122872 2 S px
Vector 28 Occ=0.000000D+00 E=-1.233476D-01
MO Center= -2.2D+00, -2.0D-12, 4.0D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.862857 1 Zn s 132 0.680127 2 S s
4 0.604169 1 Zn s 24 -0.575970 1 Zn px
142 -0.284961 2 S px 5 0.260656 1 Zn s
27 -0.237546 1 Zn px 133 -0.211413 2 S px
30 -0.171257 1 Zn dxx 125 0.149031 2 S s
Vector 29 Occ=0.000000D+00 E=-8.590058D-02
MO Center= -4.1D-01, 7.6D-13, -1.8D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.939402 1 Zn pz 28 -0.401309 1 Zn py
17 -0.241062 1 Zn pz 26 -0.206824 1 Zn pz
20 -0.196299 1 Zn pz 135 0.197032 2 S pz
56 -0.139154 1 Zn dxz 16 0.102534 1 Zn py
25 0.088614 1 Zn py 153 0.084235 2 S dxz
Vector 30 Occ=0.000000D+00 E=-8.557868D-02
MO Center= -1.8D-01, -5.2D-15, 4.7D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.840903 1 Zn py 29 0.357530 1 Zn pz
16 -0.280229 1 Zn py 134 0.278578 2 S py
19 -0.227058 1 Zn py 25 -0.135690 1 Zn py
55 -0.124144 1 Zn dxy 17 -0.119653 1 Zn pz
135 0.119826 2 S pz 20 -0.097032 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.457919D-02
MO Center= 2.1D+00, -8.7D-16, -1.2D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.021748 1 Zn s 132 -2.670102 2 S s
24 1.796380 1 Zn px 142 0.957171 2 S px
133 -0.501992 2 S px 27 -0.334247 1 Zn px
8 -0.315388 1 Zn s 59 -0.288575 1 Zn dzz
54 -0.226251 1 Zn dxx 57 -0.221748 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.906235D-02
MO Center= -6.9D-01, -6.9D-12, 1.1D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.671860 2 S s 133 -2.290135 2 S px
24 -1.789297 1 Zn px 7 -1.584616 1 Zn s
27 1.120754 1 Zn px 59 -0.489750 1 Zn dzz
57 -0.398712 1 Zn dyy 8 -0.315205 1 Zn s
54 -0.274510 1 Zn dxx 15 -0.236866 1 Zn px
Vector 33 Occ=0.000000D+00 E=-4.664443D-02
MO Center= 3.7D-01, 1.8D-12, 7.9D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.859752 2 S py 143 -0.845765 2 S py
135 0.815283 2 S pz 28 -0.752929 1 Zn py
55 0.404904 1 Zn dxy 144 -0.371102 2 S pz
29 -0.329476 1 Zn pz 25 -0.321705 1 Zn py
140 -0.229243 2 S py 56 0.177142 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.426202D-02
MO Center= 6.8D-01, 4.4D-12, -1.0D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.027369 2 S pz 144 -0.991886 2 S pz
134 -0.887175 2 S py 29 -0.648482 1 Zn pz
26 -0.468583 1 Zn pz 143 0.433714 2 S py
56 0.365152 1 Zn dxz 28 0.284346 1 Zn py
25 0.204461 1 Zn py 17 0.186454 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.169674D-02
MO Center= 4.0D-01, 5.5D-13, -1.5D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.059195 2 S s 8 -2.169715 1 Zn s
24 -1.450826 1 Zn px 27 -1.006339 1 Zn px
142 -0.799041 2 S px 133 -0.752810 2 S px
59 -0.695884 1 Zn dzz 125 -0.689582 2 S s
58 0.644526 1 Zn dyz 54 -0.614474 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.871642D-02
MO Center= -6.8D-01, -1.5D-14, 7.2D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210564 1 Zn dyz 57 -0.646942 1 Zn dyy
59 0.647119 1 Zn dzz 155 0.120649 2 S dyz
52 -0.108449 1 Zn dyz 40 -0.105112 1 Zn dyz
34 -0.072917 1 Zn dyz 154 -0.064488 2 S dyy
156 0.064481 2 S dzz 51 0.057992 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.818870D-02
MO Center= -2.9D-01, -1.2D-13, 3.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.791572 2 S s 8 -1.445377 1 Zn s
58 -1.116626 1 Zn dyz 57 -1.054473 1 Zn dyy
24 -0.885132 1 Zn px 7 0.793972 1 Zn s
54 -0.692996 1 Zn dxx 133 -0.612744 2 S px
125 -0.437678 2 S s 27 -0.414444 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.438363D-02
MO Center= -1.2D+00, -1.1D-12, 2.4D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.028205 1 Zn s 132 -6.847449 2 S s
133 3.354682 2 S px 8 -2.650438 1 Zn s
24 2.157317 1 Zn px 59 -1.305046 1 Zn dzz
57 -1.238247 1 Zn dyy 54 -1.191369 1 Zn dxx
125 0.987941 2 S s 27 0.589520 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.545943D-02
MO Center= -6.0D-01, 2.9D-14, -2.8D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892787 1 Zn dxy 56 0.821149 1 Zn dxz
28 0.581255 1 Zn py 143 -0.560350 2 S py
134 -0.322352 2 S py 16 0.254781 1 Zn py
29 0.252092 1 Zn pz 152 -0.245119 2 S dxy
144 -0.243102 2 S pz 25 -0.231439 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024343D-02
MO Center= -7.0D-01, 1.3D-12, -3.0D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.710082 1 Zn dxz 55 -0.741690 1 Zn dxy
29 0.704319 1 Zn pz 26 -0.536157 1 Zn pz
144 -0.399900 2 S pz 135 -0.379060 2 S pz
17 0.372506 1 Zn pz 28 -0.305626 1 Zn py
20 0.293744 1 Zn pz 153 -0.263292 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.987730D-02
MO Center= -3.3D-01, 1.5D-13, -6.8D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.126321 1 Zn py 26 0.922906 1 Zn pz
28 -0.898430 1 Zn py 55 0.843028 1 Zn dxy
16 -0.836555 1 Zn py 19 -0.673785 1 Zn py
29 -0.390054 1 Zn pz 56 0.365772 1 Zn dxz
17 -0.363053 1 Zn pz 134 -0.312706 2 S py
Vector 42 Occ=0.000000D+00 E= 5.171553D-02
MO Center= -3.5D-01, 1.0D-12, -2.4D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040326 1 Zn pz 56 1.078909 1 Zn dxz
25 -0.885601 1 Zn py 29 -0.822823 1 Zn pz
17 -0.783185 1 Zn pz 20 -0.631971 1 Zn pz
144 -0.491538 2 S pz 55 -0.468336 1 Zn dxy
28 0.357101 1 Zn py 16 0.339981 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.770892D-02
MO Center= 2.8D-02, -1.1D-13, 3.5D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.698071 2 S s 7 8.607916 1 Zn s
24 6.029968 1 Zn px 133 4.562695 2 S px
54 1.330400 1 Zn dxx 4 1.043548 1 Zn s
15 -1.024086 1 Zn px 18 -0.921992 1 Zn px
27 -0.844816 1 Zn px 5 0.713048 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212704D-01
MO Center= 1.1D+00, 4.1D-14, -7.5D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.871839 1 Zn s 132 -5.237711 2 S s
24 4.198829 1 Zn px 125 -3.724018 2 S s
142 3.196009 2 S px 57 -2.576612 1 Zn dyy
59 -2.583821 1 Zn dzz 4 -1.548069 1 Zn s
5 -1.536414 1 Zn s 8 -1.154026 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.755656D-01
MO Center= -1.1D+00, 2.5D-13, -2.7D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.136162 1 Zn s 54 -6.369906 1 Zn dxx
132 4.684542 2 S s 57 -3.900179 1 Zn dyy
59 -3.915880 1 Zn dzz 24 -2.925487 1 Zn px
8 -2.567100 1 Zn s 142 -2.468421 2 S px
5 -2.090466 1 Zn s 125 2.012455 2 S s
Vector 46 Occ=0.000000D+00 E= 1.863578D-01
MO Center= 1.4D+00, -8.4D-14, -3.6D-14, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834463 2 S py 134 -2.267883 2 S py
144 1.231092 2 S pz 135 -0.984879 2 S pz
140 -0.984372 2 S py 28 0.507531 1 Zn py
141 -0.427543 2 S pz 29 0.220446 1 Zn pz
152 0.207686 2 S dxy 49 -0.182303 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.111892D-01
MO Center= 1.5D+00, 3.1D-14, -7.1D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695761 2 S pz 135 -2.105976 2 S pz
143 -1.170978 2 S py 134 0.914899 2 S py
141 -0.909793 2 S pz 29 0.445236 1 Zn pz
140 0.395193 2 S py 153 0.327131 2 S dxz
28 -0.193395 1 Zn py 50 -0.152955 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.217065D-01
MO Center= 4.6D-01, 1.7D-14, -1.9D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.111679 1 Zn s 132 -8.103719 2 S s
133 4.225783 2 S px 24 3.909243 1 Zn px
57 -2.612626 1 Zn dyy 59 -2.594216 1 Zn dzz
142 -1.831642 2 S px 125 1.398203 2 S s
8 -1.196968 1 Zn s 139 0.914598 2 S px
Vector 49 Occ=0.000000D+00 E= 2.767682D-01
MO Center= 1.3D+00, 3.4D-15, -6.6D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075360 2 S dyz 154 -0.574842 2 S dyy
156 0.574842 2 S dzz 58 -0.319034 1 Zn dyz
149 0.206292 2 S dyz 57 0.170598 1 Zn dyy
59 -0.170485 1 Zn dzz 148 -0.110281 2 S dyy
150 0.110273 2 S dzz 84 0.100452 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.893044D-01
MO Center= 1.3D+00, 2.2D-15, -2.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.205870 2 S s 155 1.123295 2 S dyz
156 -0.879521 2 S dzz 124 -0.554647 2 S s
132 -0.486021 2 S s 151 -0.424385 2 S dxx
54 -0.388297 1 Zn dxx 58 -0.320629 1 Zn dyz
24 -0.303729 1 Zn px 149 0.210950 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.997988D-01
MO Center= 1.2D+00, 7.0D-15, -4.1D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.397532 2 S s 132 -2.737517 2 S s
124 -2.187458 2 S s 7 2.171146 1 Zn s
151 -1.872296 2 S dxx 54 -1.821974 1 Zn dxx
154 -1.452041 2 S dyy 156 -1.218218 2 S dzz
24 -0.953347 1 Zn px 59 -0.804937 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.201822D-01
MO Center= 7.9D-01, -2.7D-15, -2.0D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.608316 1 Zn dxy 152 1.317680 2 S dxy
143 -1.078244 2 S py 49 -0.844685 1 Zn dxy
56 0.697774 1 Zn dxz 153 0.571682 2 S dxz
144 -0.467754 2 S pz 31 0.441782 1 Zn dxy
50 -0.366478 1 Zn dxz 146 0.266863 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.313130D-01
MO Center= 7.7D-01, -2.6D-15, 3.2D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.674543 1 Zn dxz 153 1.275035 2 S dxz
144 -1.259465 2 S pz 50 -0.875244 1 Zn dxz
55 -0.726503 1 Zn dxy 152 -0.553175 2 S dxy
143 0.546467 2 S py 32 0.453007 1 Zn dxz
49 0.379718 1 Zn dxy 135 0.331918 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.826827D-01
MO Center= -1.2D-01, 2.1D-15, -2.9D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.002503 2 S s 7 -2.917614 1 Zn s
4 2.634097 1 Zn s 5 2.484801 1 Zn s
57 2.208107 1 Zn dyy 142 -2.125545 2 S px
52 -1.540861 1 Zn dyz 59 1.392588 1 Zn dzz
24 -1.360555 1 Zn px 124 -1.219727 2 S s
Vector 55 Occ=0.000000D+00 E= 4.900296D-01
MO Center= -7.7D-01, 5.7D-15, -1.4D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876118 1 Zn dyz 58 -1.071192 1 Zn dyz
51 -1.003008 1 Zn dyy 53 1.002910 1 Zn dzz
34 -0.960184 1 Zn dyz 57 0.572894 1 Zn dyy
59 -0.572409 1 Zn dzz 33 0.513229 1 Zn dyy
35 -0.513385 1 Zn dzz 40 0.489062 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.970466D-01
MO Center= 1.6D-01, 4.4D-15, -6.5D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.828165 2 S s 7 -3.450011 1 Zn s
4 3.120561 1 Zn s 5 2.818439 1 Zn s
142 -2.550933 2 S px 59 2.430215 1 Zn dzz
57 1.743019 1 Zn dyy 24 -1.592578 1 Zn px
124 -1.443542 2 S s 132 1.446220 2 S s
Vector 57 Occ=0.000000D+00 E= 5.615931D-01
MO Center= -4.4D-01, 1.5D-16, -2.9D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.550160 1 Zn dxy 55 -1.356944 1 Zn dxy
31 -1.234872 1 Zn dxy 50 1.106439 1 Zn dxz
152 0.772869 2 S dxy 37 0.631181 1 Zn dxy
56 -0.588732 1 Zn dxz 32 -0.535773 1 Zn dxz
153 0.335330 2 S dxz 134 0.315106 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.433036 0.000000 0.000000 -0.001224 -0.000000 -0.000000
2 S 2.713590 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 1331.5 date: Thu Nov 4 12:40:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834003161
One electron energy = -3252.126785302504
Coulomb energy = 1055.416251984522
Exchange-Corr. energy = -96.586563582376
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975607
Total iterative time = 60.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, 5.3D-03, -1.1D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, 5.3D-03, 1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892460 1 Zn pz 13 -0.387255 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022580D+00
MO Center= 9.2D-01, 1.2D-03, -2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590722 2 S s 30 0.385750 1 Zn dxx
123 -0.327630 2 S s 125 0.249987 2 S s
33 -0.188167 1 Zn dyy 35 -0.188309 1 Zn dzz
122 -0.184576 2 S s 121 0.089911 2 S s
151 0.071795 2 S dxx 154 0.059605 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, 5.3D-03, 4.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532873 1 Zn dxy 32 0.665151 1 Zn dxz
49 0.181566 1 Zn dxy 50 0.078786 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, 5.3D-03, -9.7D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533313 1 Zn dxz 31 -0.665331 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078408 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516923D-01
MO Center= -7.5D-01, 5.3D-03, -1.3D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222611 1 Zn dyz 33 0.596179 1 Zn dyy
35 -0.546846 1 Zn dzz 52 0.141835 1 Zn dyz
51 0.070116 1 Zn dyy 53 -0.062486 1 Zn dzz
30 -0.047584 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516531D-01
MO Center= -7.5D-01, 5.3D-03, 6.9D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144788 1 Zn dyz 33 -0.612263 1 Zn dyy
35 0.612231 1 Zn dzz 52 0.132710 1 Zn dyz
51 -0.070984 1 Zn dyy 53 0.070965 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393256D-01
MO Center= -3.6D-01, 4.3D-03, 1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874343 1 Zn dxx 35 -0.475902 1 Zn dzz
33 -0.412955 1 Zn dyy 124 -0.284258 2 S s
123 0.154569 2 S s 125 -0.122537 2 S s
48 0.100441 1 Zn dxx 122 0.088045 2 S s
34 0.067292 1 Zn dyz 53 -0.062910 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146269D-01
MO Center= 8.3D-01, 1.5D-03, 1.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453780 2 S px 4 0.323066 1 Zn s
136 0.224695 2 S px 125 0.177749 2 S s
124 0.163140 2 S s 3 0.161655 1 Zn s
129 -0.157275 2 S px 142 0.121588 2 S px
35 -0.090636 1 Zn dzz 123 -0.087131 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847968D-01
MO Center= 1.3D+00, 3.4D-04, 6.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564555 2 S py 137 0.274081 2 S py
141 0.244975 2 S pz 143 0.241541 2 S py
130 -0.185508 2 S py 31 -0.145496 1 Zn dxy
138 0.118930 2 S pz 144 0.104810 2 S pz
127 -0.095157 2 S py 131 -0.080496 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449298D-01
MO Center= 1.3D+00, 3.7D-04, -6.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256431 2 S pz 140 -0.238104 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115179 2 S py 143 -0.111271 2 S py
128 -0.093161 2 S pz 130 0.078269 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577137D-01
MO Center= -8.7D-01, 5.6D-03, 7.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408282 1 Zn s 139 -0.313889 2 S px
15 0.189306 1 Zn px 142 -0.183199 2 S px
18 0.162481 1 Zn px 30 -0.156052 1 Zn dxx
136 -0.153766 2 S px 3 0.149540 1 Zn s
129 0.103112 2 S px 51 -0.091239 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191099D-01
MO Center= -8.1D-01, 5.4D-03, -1.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470581 1 Zn py 16 0.361552 1 Zn py
19 0.301613 1 Zn py 26 0.204203 1 Zn pz
140 -0.158736 2 S py 17 0.156781 1 Zn pz
143 -0.144335 2 S py 20 0.131000 1 Zn pz
152 -0.101721 2 S dxy 137 -0.078994 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136613D-01
MO Center= -8.3D-01, 5.5D-03, 1.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494917 1 Zn pz 17 0.347714 1 Zn pz
20 0.290306 1 Zn pz 25 -0.214757 1 Zn py
141 -0.168392 2 S pz 144 -0.156660 2 S pz
16 -0.150988 1 Zn py 19 -0.125857 1 Zn py
56 -0.088674 1 Zn dxz 153 -0.088725 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356032D-01
MO Center= -7.6D-01, 5.3D-03, -5.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146395 2 S s 24 1.116780 1 Zn px
7 1.093788 1 Zn s 27 0.437762 1 Zn px
125 -0.381592 2 S s 133 0.334355 2 S px
142 0.258633 2 S px 124 -0.233714 2 S s
8 0.225670 1 Zn s 54 -0.201274 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200188D-01
MO Center= -1.3D+00, 6.5D-03, -6.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167722 1 Zn s 4 0.453142 1 Zn s
132 0.208412 2 S s 24 -0.205517 1 Zn px
133 -0.141922 2 S px 5 0.139409 1 Zn s
142 -0.137123 2 S px 48 -0.111793 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107178 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826896D-02
MO Center= -2.5D-01, 4.1D-03, 2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915310 1 Zn py 29 0.397001 1 Zn pz
134 0.294234 2 S py 25 -0.248597 1 Zn py
16 -0.216566 1 Zn py 19 -0.176985 1 Zn py
55 -0.160304 1 Zn dxy 135 0.127654 2 S pz
26 -0.107822 1 Zn pz 152 0.106208 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443278D-02
MO Center= -2.8D-01, 4.1D-03, 2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923974 1 Zn pz 28 -0.400793 1 Zn py
135 0.272057 2 S pz 26 -0.248777 1 Zn pz
17 -0.222059 1 Zn pz 20 -0.181621 1 Zn pz
56 -0.135486 1 Zn dxz 134 -0.117971 2 S py
25 0.107914 1 Zn py 16 0.096359 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736462D-02
MO Center= 1.5D+00, -2.9D-04, -3.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524420 1 Zn s 132 -2.075496 2 S s
24 1.638240 1 Zn px 142 0.838368 2 S px
27 -0.720504 1 Zn px 8 -0.349253 1 Zn s
133 -0.307454 2 S px 54 -0.262997 1 Zn dxx
15 0.148193 1 Zn px 57 -0.144528 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262439D-02
MO Center= -4.0D-01, 4.5D-03, 6.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144120 2 S px 27 -1.148657 1 Zn px
132 -1.067900 2 S s 24 0.977012 1 Zn px
59 0.608353 1 Zn dzz 57 0.598034 1 Zn dyy
54 0.413201 1 Zn dxx 8 0.350384 1 Zn s
142 -0.340958 2 S px 51 0.214185 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865933D-02
MO Center= 4.9D-01, 2.3D-03, 9.0D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009805 2 S py 143 -1.034833 2 S py
135 0.872298 2 S pz 28 -0.636601 1 Zn py
25 -0.490432 1 Zn py 55 0.485097 1 Zn dxy
144 -0.449138 2 S pz 29 -0.276314 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210538 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468477D-02
MO Center= 5.0D-01, 2.3D-03, 1.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009225 2 S pz 144 -1.034832 2 S pz
134 -0.872043 2 S py 29 -0.662208 1 Zn pz
56 0.480581 1 Zn dxz 143 0.449139 2 S py
26 -0.440378 1 Zn pz 28 0.287397 1 Zn py
55 -0.208586 1 Zn dxy 17 0.192016 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372508D-02
MO Center= -6.4D-01, 5.0D-03, 2.3D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197048 1 Zn dyz 57 -0.641714 1 Zn dyy
59 0.641614 1 Zn dzz 155 0.153131 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098734 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078484 1 Zn dyz 51 0.056001 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341947D-02
MO Center= -6.4D-01, 5.0D-03, 3.2D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277517 1 Zn dyz 7 -0.820721 1 Zn s
57 0.663064 1 Zn dyy 59 -0.528536 1 Zn dzz
132 0.418557 2 S s 133 -0.191630 2 S px
8 0.181423 1 Zn s 155 0.166856 2 S dyz
24 -0.124566 1 Zn px 52 -0.110522 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284921D-02
MO Center= -8.0D-03, 3.4D-03, -3.6D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844723 1 Zn s 8 -3.540371 1 Zn s
132 1.588109 2 S s 54 -1.479234 1 Zn dxx
59 -1.306495 1 Zn dzz 57 -1.270234 1 Zn dyy
133 0.866299 2 S px 142 -0.814485 2 S px
27 -0.542786 1 Zn px 48 -0.527521 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164777D-02
MO Center= -4.8D-02, 3.6D-03, 5.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256220 1 Zn s 132 -9.346573 2 S s
133 3.650387 2 S px 24 3.021137 1 Zn px
125 1.600510 2 S s 8 -0.911309 1 Zn s
27 0.881340 1 Zn px 59 -0.647627 1 Zn dzz
57 -0.559607 1 Zn dyy 54 -0.453937 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.780686D-03
MO Center= -5.7D-01, 4.9D-03, 1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661396 1 Zn dxy 28 0.738686 1 Zn py
56 0.720851 1 Zn dxz 134 -0.558635 2 S py
25 -0.419980 1 Zn py 29 0.320496 1 Zn pz
152 -0.314164 2 S dxy 16 0.298525 1 Zn py
143 -0.275299 2 S py 135 -0.242375 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003132D-02
MO Center= -5.8D-01, 4.9D-03, -2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721517 1 Zn dxz 55 -0.746908 1 Zn dxy
29 0.710073 1 Zn pz 135 -0.515747 2 S pz
26 -0.406172 1 Zn pz 144 -0.335802 2 S pz
17 0.317450 1 Zn pz 28 -0.308085 1 Zn py
153 -0.275792 2 S dxz 20 0.252988 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105123D-02
MO Center= -3.7D-01, 4.4D-03, 1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071155 1 Zn pz 56 1.015438 1 Zn dxz
25 -0.897763 1 Zn py 29 -0.829921 1 Zn pz
17 -0.805995 1 Zn pz 20 -0.649652 1 Zn pz
144 -0.487279 2 S pz 55 -0.440170 1 Zn dxy
28 0.359720 1 Zn py 16 0.349408 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.145969D-02
MO Center= -4.0D-01, 4.4D-03, -1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059148 1 Zn py 55 0.990668 1 Zn dxy
26 0.892561 1 Zn pz 28 -0.838246 1 Zn py
16 -0.805292 1 Zn py 19 -0.649135 1 Zn py
143 -0.512787 2 S py 56 0.429395 1 Zn dxz
29 -0.363366 1 Zn pz 17 -0.349022 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554083D-02
MO Center= -6.1D-02, 3.6D-03, 3.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376786 2 S s 7 7.927359 1 Zn s
24 5.810236 1 Zn px 133 4.386224 2 S px
54 1.289435 1 Zn dxx 4 1.049029 1 Zn s
15 -0.999346 1 Zn px 18 -0.896981 1 Zn px
27 -0.821758 1 Zn px 5 0.708368 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152323D-01
MO Center= 8.4D-01, 1.4D-03, -4.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526388 1 Zn s 132 -6.437062 2 S s
24 4.989286 1 Zn px 125 -4.008427 2 S s
142 3.169502 2 S px 59 -2.399090 1 Zn dzz
57 -2.371485 1 Zn dyy 5 -1.353469 1 Zn s
4 -1.340554 1 Zn s 8 -1.063256 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702123D-01
MO Center= -1.1D+00, 6.2D-03, 4.5D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439833 1 Zn s 54 -6.197303 1 Zn dxx
132 4.442521 2 S s 57 -3.932898 1 Zn dyy
59 -3.937959 1 Zn dzz 24 -2.722907 1 Zn px
8 -2.591340 1 Zn s 142 -2.200367 2 S px
5 -2.025274 1 Zn s 125 1.682322 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043330D-01
MO Center= 1.5D+00, -6.0D-05, -9.8D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519324 2 S py 134 -2.023518 2 S py
144 1.093165 2 S pz 135 -0.878030 2 S pz
140 -0.820317 2 S py 152 0.464955 2 S dxy
28 0.416468 1 Zn py 141 -0.355946 2 S pz
55 0.220482 1 Zn dxy 153 0.201756 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132535D-01
MO Center= 1.5D+00, -7.2D-05, -1.8D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616029 2 S pz 135 -2.067519 2 S pz
143 -1.135131 2 S py 134 0.897122 2 S py
141 -0.869800 2 S pz 29 0.428598 1 Zn pz
153 0.398450 2 S dxz 140 0.377417 2 S py
28 -0.185975 1 Zn py 152 -0.172886 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173747D-01
MO Center= 5.3D-01, 2.2D-03, 1.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053328 1 Zn s 132 -8.095856 2 S s
133 4.220878 2 S px 24 3.751488 1 Zn px
57 -2.591039 1 Zn dyy 59 -2.545263 1 Zn dzz
142 -1.869429 2 S px 125 1.609260 2 S s
8 -1.179899 1 Zn s 139 0.882820 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407041D-01
MO Center= 1.3D+00, 3.3D-04, 5.5D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122480 2 S dyz 156 -0.574583 2 S dzz
7 -0.506328 1 Zn s 133 -0.469088 2 S px
154 0.469606 2 S dyy 142 0.464157 2 S px
125 0.390493 2 S s 58 -0.383812 1 Zn dyz
24 -0.323988 1 Zn px 4 -0.234276 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417600D-01
MO Center= 1.3D+00, 3.8D-04, 7.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057515 2 S dyz 154 -0.568173 2 S dyy
156 0.568472 2 S dzz 58 -0.359583 1 Zn dyz
149 0.222164 2 S dyz 57 0.193369 1 Zn dyy
59 -0.193133 1 Zn dzz 148 -0.119364 2 S dyy
150 0.119422 2 S dzz 84 0.095078 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001851D-01
MO Center= 1.2D+00, 4.1D-04, -4.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960724 2 S s 132 -2.401781 2 S s
124 -2.085200 2 S s 7 1.831395 1 Zn s
151 -1.818000 2 S dxx 54 -1.806980 1 Zn dxx
154 -1.292104 2 S dyy 156 -1.171966 2 S dzz
24 -1.107370 1 Zn px 59 -0.793414 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045628D-01
MO Center= 8.2D-01, 1.6D-03, 5.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675144 1 Zn dxy 143 -1.525787 2 S py
152 1.242527 2 S dxy 49 -0.750793 1 Zn dxy
56 0.726898 1 Zn dxz 144 -0.662091 2 S pz
153 0.539173 2 S dxz 134 0.514919 2 S py
31 0.389114 1 Zn dxy 50 -0.325793 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191817D-01
MO Center= 8.1D-01, 1.5D-03, -2.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652622 1 Zn dxz 144 -1.396108 2 S pz
153 1.258195 2 S dxz 50 -0.824472 1 Zn dxz
55 -0.717117 1 Zn dxy 143 0.605805 2 S py
152 -0.545963 2 S dxy 135 0.433401 2 S pz
32 0.428267 1 Zn dxz 49 0.357759 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885408D-01
MO Center= 6.9D-01, 1.8D-03, -4.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564952 2 S s 7 -3.747403 1 Zn s
4 3.525702 1 Zn s 142 -3.290395 2 S px
5 3.145392 1 Zn s 57 2.425173 1 Zn dyy
59 2.122260 1 Zn dzz 24 -2.022194 1 Zn px
124 -1.928294 2 S s 132 1.710851 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894572D-01
MO Center= -7.6D-01, 5.3D-03, 5.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878647 1 Zn dyz 58 -1.071673 1 Zn dyz
51 -1.001276 1 Zn dyy 53 1.000824 1 Zn dzz
34 -0.961675 1 Zn dyz 57 0.572103 1 Zn dyy
59 -0.569988 1 Zn dzz 33 0.512123 1 Zn dyy
35 -0.512747 1 Zn dzz 40 0.488762 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896589D-01
MO Center= -6.4D-01, 5.0D-03, 1.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.364050 2 S s 52 1.917675 1 Zn dyz
59 1.141066 1 Zn dzz 58 -1.095689 1 Zn dyz
7 -1.061824 1 Zn s 53 -1.032479 1 Zn dzz
4 0.989379 1 Zn s 142 -0.986956 2 S px
34 -0.981781 1 Zn dyz 5 0.879642 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, 4.6D-03, -3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580534 1 Zn dxy 55 -1.423848 1 Zn dxy
31 -1.240503 1 Zn dxy 50 1.119789 1 Zn dxz
152 0.707118 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617860 1 Zn dxz 32 -0.538300 1 Zn dxz
134 0.386565 2 S py 153 0.306845 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, 5.3D-03, 3.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974038 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025674 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, 5.3D-03, -5.7D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386826 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832116D-01
MO Center= 1.7D-01, 3.1D-03, 3.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690987 1 Zn dxx 124 0.444057 2 S s
33 -0.356517 1 Zn dyy 35 -0.337673 1 Zn dzz
123 -0.239935 2 S s 125 0.205664 2 S s
122 -0.140083 2 S s 48 0.088226 1 Zn dxx
121 0.066379 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522767D-01
MO Center= -7.5D-01, 5.3D-03, -6.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531496 1 Zn dxz 31 -0.664539 1 Zn dxy
50 0.182713 1 Zn dxz 49 -0.079282 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, 5.3D-03, 1.9D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157675 1 Zn dyz 33 -0.605696 1 Zn dyy
35 0.605602 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069940 1 Zn dyy 53 0.069943 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517272D-01
MO Center= -7.5D-01, 5.3D-03, -9.3D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211141 1 Zn dyz 35 -0.582399 1 Zn dzz
33 0.575115 1 Zn dyy 52 0.139784 1 Zn dyz
51 0.067633 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515949D-01
MO Center= -7.5D-01, 5.3D-03, -3.9D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532726 1 Zn dxy 32 0.665078 1 Zn dxz
49 0.183953 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180757D-01
MO Center= 3.6D-01, 2.6D-03, 3.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660560 1 Zn dxx 124 -0.498157 2 S s
35 -0.342608 1 Zn dzz 33 -0.334497 1 Zn dyy
123 0.265689 2 S s 125 -0.237272 2 S s
122 0.156211 2 S s 121 -0.073863 2 S s
48 0.070925 1 Zn dxx 151 -0.054048 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955965D-01
MO Center= 6.5D-01, 1.9D-03, 1.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405513 2 S px 4 0.355562 1 Zn s
125 0.202986 2 S s 136 0.197300 2 S px
124 0.182853 2 S s 3 0.178574 1 Zn s
129 -0.140756 2 S px 142 0.124448 2 S px
123 -0.097351 2 S s 6 -0.081512 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231355D-01
MO Center= 1.3D+00, 4.2D-04, 9.5D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279196 2 S pz
138 0.254083 2 S pz 140 -0.231618 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121147 2 S py 137 -0.110249 2 S py
128 -0.091123 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552874D-01
MO Center= -6.6D-01, 5.1D-03, 3.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351134 2 S px 4 0.331613 1 Zn s
15 0.204347 1 Zn px 142 -0.187550 2 S px
18 0.177865 1 Zn px 136 -0.164904 2 S px
30 -0.139872 1 Zn dxx 3 0.133245 1 Zn s
129 0.114354 2 S px 24 0.106459 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449194D-01
MO Center= 1.1D+00, 7.5D-04, -1.8D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441055 2 S py 143 0.361409 2 S py
137 0.208009 2 S py 141 0.191380 2 S pz
144 0.156826 2 S pz 130 -0.150746 2 S py
16 0.113886 1 Zn py 31 -0.105200 1 Zn dxy
19 0.098319 1 Zn py 138 0.090261 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117920D-01
MO Center= -7.8D-01, 5.4D-03, 2.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489724 1 Zn pz 17 0.351067 1 Zn pz
20 0.294377 1 Zn pz 25 -0.212511 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152427 1 Zn py 19 -0.127645 1 Zn py
138 -0.083882 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079454D-01
MO Center= -6.0D-01, 4.9D-03, -1.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522430 1 Zn py 16 0.331291 1 Zn py
19 0.277255 1 Zn py 143 -0.266569 2 S py
140 -0.238044 2 S py 26 0.226707 1 Zn pz
17 0.143684 1 Zn pz 20 0.120400 1 Zn pz
144 -0.115672 2 S pz 141 -0.103296 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362798D-01
MO Center= 1.2D-01, 3.2D-03, -1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130848 1 Zn s 24 1.075227 1 Zn px
132 -0.843855 2 S s 8 0.408717 1 Zn s
125 -0.393522 2 S s 27 0.377511 1 Zn px
133 0.258166 2 S px 124 -0.239453 2 S s
142 0.149060 2 S px 139 0.120719 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232760D-01
MO Center= -2.2D+00, 8.8D-03, 8.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859424 1 Zn s 132 0.690474 2 S s
4 0.602946 1 Zn s 24 -0.584990 1 Zn px
142 -0.285831 2 S px 5 0.260119 1 Zn s
27 -0.242500 1 Zn px 133 -0.214600 2 S px
30 -0.171929 1 Zn dxx 125 0.152588 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592339D-02
MO Center= -4.0D-01, 4.4D-03, -4.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937268 1 Zn pz 28 -0.403343 1 Zn py
17 -0.240662 1 Zn pz 26 -0.207141 1 Zn pz
135 0.198682 2 S pz 20 -0.195988 1 Zn pz
56 -0.138802 1 Zn dxz 16 0.103343 1 Zn py
25 0.089233 1 Zn py 134 -0.084635 2 S py
Vector 30 Occ=0.000000D+00 E=-8.561010D-02
MO Center= -1.7D-01, 3.9D-03, 1.5D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838291 1 Zn py 29 0.359712 1 Zn pz
16 -0.279963 1 Zn py 134 0.280330 2 S py
19 -0.226859 1 Zn py 25 -0.135744 1 Zn py
55 -0.123532 1 Zn dxy 135 0.121244 2 S pz
17 -0.120387 1 Zn pz 20 -0.097638 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456306D-02
MO Center= 2.1D+00, -1.7D-03, -5.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029592 1 Zn s 132 -2.667506 2 S s
24 1.794602 1 Zn px 142 0.957235 2 S px
133 -0.513462 2 S px 27 -0.327016 1 Zn px
8 -0.321421 1 Zn s 59 -0.291891 1 Zn dzz
54 -0.227381 1 Zn dxx 57 -0.223240 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880768D-02
MO Center= -7.0D-01, 4.8D-03, -3.6D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749511 2 S s 133 -2.304600 2 S px
24 -1.827818 1 Zn px 7 -1.640777 1 Zn s
27 1.121071 1 Zn px 59 -0.493382 1 Zn dzz
57 -0.401314 1 Zn dyy 8 -0.320618 1 Zn s
54 -0.276554 1 Zn dxx 51 -0.236441 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, 3.0D-03, 1.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862331 2 S py 143 -0.847316 2 S py
135 0.813494 2 S pz 28 -0.755869 1 Zn py
55 0.406407 1 Zn dxy 144 -0.370353 2 S pz
29 -0.329819 1 Zn pz 25 -0.321709 1 Zn py
140 -0.229440 2 S py 56 0.177312 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424869D-02
MO Center= 6.7D-01, 1.9D-03, -9.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030653 2 S pz 144 -0.993235 2 S pz
134 -0.885975 2 S py 29 -0.651447 1 Zn pz
26 -0.469264 1 Zn pz 143 0.433107 2 S py
56 0.365587 1 Zn dxz 28 0.284583 1 Zn py
25 0.204305 1 Zn py 17 0.187205 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.178984D-02
MO Center= 3.9D-01, 2.5D-03, -3.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042808 2 S s 8 -2.159182 1 Zn s
24 -1.443640 1 Zn px 27 -1.006307 1 Zn px
142 -0.802783 2 S px 133 -0.735398 2 S px
59 -0.694899 1 Zn dzz 125 -0.677835 2 S s
58 0.652768 1 Zn dyz 54 -0.609042 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892064D-02
MO Center= -6.7D-01, 5.1D-03, -9.4D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.209975 1 Zn dyz 57 -0.647313 1 Zn dyy
59 0.647068 1 Zn dzz 155 0.120977 2 S dyz
52 -0.108592 1 Zn dyz 40 -0.105117 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064681 2 S dyy
156 0.064731 2 S dzz 51 0.058037 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834309D-02
MO Center= -2.7D-01, 4.1D-03, 1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.865732 2 S s 8 -1.451221 1 Zn s
58 -1.112290 1 Zn dyz 57 -1.050285 1 Zn dyy
24 -0.905256 1 Zn px 7 0.733000 1 Zn s
54 -0.693131 1 Zn dxx 133 -0.630848 2 S px
125 -0.444417 2 S s 27 -0.425518 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439380D-02
MO Center= -1.2D+00, 6.4D-03, -2.0D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073167 1 Zn s 132 -6.892274 2 S s
133 3.367274 2 S px 8 -2.654167 1 Zn s
24 2.170881 1 Zn px 59 -1.301133 1 Zn dzz
57 -1.239214 1 Zn dyy 54 -1.189853 1 Zn dxx
125 0.984930 2 S s 27 0.588636 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546935D-02
MO Center= -6.0D-01, 5.0D-03, 2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892669 1 Zn dxy 56 0.820912 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318658 2 S py 16 0.258697 1 Zn py
29 0.253316 1 Zn pz 144 -0.244939 2 S pz
152 -0.245124 2 S dxy 25 -0.237434 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.025030D-02
MO Center= -7.0D-01, 5.2D-03, 1.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708671 1 Zn dxz 55 -0.740888 1 Zn dxy
29 0.706469 1 Zn pz 26 -0.541917 1 Zn pz
144 -0.404279 2 S pz 17 0.375978 1 Zn pz
135 -0.374493 2 S pz 28 -0.306480 1 Zn py
20 0.296562 1 Zn pz 153 -0.263309 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982041D-02
MO Center= -3.2D-01, 4.2D-03, -8.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127683 1 Zn py 26 0.923369 1 Zn pz
28 -0.895436 1 Zn py 55 0.853949 1 Zn dxy
16 -0.835060 1 Zn py 19 -0.672659 1 Zn py
29 -0.388696 1 Zn pz 56 0.370453 1 Zn dxz
17 -0.362353 1 Zn pz 134 -0.317595 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173915D-02
MO Center= -3.4D-01, 4.3D-03, 1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040907 1 Zn pz 56 1.089269 1 Zn dxz
25 -0.885714 1 Zn py 29 -0.820178 1 Zn pz
17 -0.781161 1 Zn pz 20 -0.630397 1 Zn pz
144 -0.495952 2 S pz 55 -0.472767 1 Zn dxy
28 0.355900 1 Zn py 16 0.339050 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811770D-02
MO Center= 4.0D-02, 3.4D-03, 1.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798783 2 S s 7 8.688222 1 Zn s
24 6.065632 1 Zn px 133 4.594429 2 S px
54 1.350327 1 Zn dxx 4 1.048050 1 Zn s
15 -1.023365 1 Zn px 18 -0.921637 1 Zn px
27 -0.840266 1 Zn px 5 0.716645 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212143D-01
MO Center= 1.1D+00, 8.8D-04, -4.3D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916748 1 Zn s 132 -5.258808 2 S s
24 4.204945 1 Zn px 125 -3.738671 2 S s
142 3.193419 2 S px 57 -2.584788 1 Zn dyy
59 -2.592225 1 Zn dzz 4 -1.559755 1 Zn s
5 -1.546092 1 Zn s 8 -1.160558 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756163D-01
MO Center= -1.1D+00, 6.2D-03, -6.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109245 1 Zn s 54 -6.368905 1 Zn dxx
132 4.715286 2 S s 57 -3.894009 1 Zn dyy
59 -3.909745 1 Zn dzz 24 -2.937842 1 Zn px
8 -2.567685 1 Zn s 142 -2.492132 2 S px
5 -2.075226 1 Zn s 125 2.041024 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862459D-01
MO Center= 1.4D+00, 1.5D-05, -1.3D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834642 2 S py 134 -2.269802 2 S py
144 1.231046 2 S pz 135 -0.985631 2 S pz
140 -0.983708 2 S py 28 0.509125 1 Zn py
141 -0.427209 2 S pz 29 0.221125 1 Zn pz
152 0.208350 2 S dxy 49 -0.184422 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110493D-01
MO Center= 1.5D+00, -6.8D-05, -1.3D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695406 2 S pz 135 -2.107864 2 S pz
143 -1.170671 2 S py 134 0.915586 2 S py
141 -0.909351 2 S pz 29 0.446605 1 Zn pz
140 0.394951 2 S py 153 0.327452 2 S dxz
28 -0.193957 1 Zn py 50 -0.154951 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220270D-01
MO Center= 4.5D-01, 2.4D-03, 4.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152729 1 Zn s 132 -8.168068 2 S s
133 4.232160 2 S px 24 3.926118 1 Zn px
57 -2.611778 1 Zn dyy 59 -2.593023 1 Zn dzz
142 -1.820478 2 S px 125 1.408349 2 S s
8 -1.193318 1 Zn s 139 0.914590 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766949D-01
MO Center= 1.3D+00, 3.0D-04, 1.6D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075393 2 S dyz 154 -0.574850 2 S dyy
156 0.574849 2 S dzz 58 -0.321475 1 Zn dyz
149 0.206295 2 S dyz 57 0.171903 1 Zn dyy
59 -0.171784 1 Zn dzz 148 -0.110280 2 S dyy
150 0.110274 2 S dzz 84 0.101054 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892477D-01
MO Center= 1.3D+00, 3.0D-04, 2.3D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156037 2 S s 155 1.124794 2 S dyz
156 -0.871230 2 S dzz 124 -0.540619 2 S s
132 -0.456283 2 S s 151 -0.412798 2 S dxx
54 -0.380748 1 Zn dxx 58 -0.323596 1 Zn dyz
24 -0.304961 1 Zn px 149 0.211263 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999369D-01
MO Center= 1.2D+00, 6.0D-04, 4.0D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417634 2 S s 132 -2.699502 2 S s
124 -2.189419 2 S s 7 2.149412 1 Zn s
151 -1.874847 2 S dxx 54 -1.842793 1 Zn dxx
154 -1.449199 2 S dyy 156 -1.221690 2 S dzz
24 -0.980057 1 Zn px 59 -0.808103 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203335D-01
MO Center= 7.9D-01, 1.6D-03, 9.5D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611255 1 Zn dxy 152 1.316080 2 S dxy
143 -1.086930 2 S py 49 -0.846265 1 Zn dxy
56 0.699058 1 Zn dxz 153 0.570996 2 S dxz
144 -0.471515 2 S pz 31 0.443533 1 Zn dxy
50 -0.367166 1 Zn dxz 146 0.266959 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314897D-01
MO Center= 7.7D-01, 1.6D-03, 1.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677715 1 Zn dxz 144 -1.267436 2 S pz
153 1.273229 2 S dxz 50 -0.877278 1 Zn dxz
55 -0.727873 1 Zn dxy 143 0.549931 2 S py
152 -0.552387 2 S dxy 32 0.454904 1 Zn dxz
49 0.380599 1 Zn dxy 135 0.335954 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827352D-01
MO Center= -1.4D-01, 3.8D-03, -4.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914306 2 S s 7 -2.868409 1 Zn s
4 2.602033 1 Zn s 5 2.457236 1 Zn s
57 2.188278 1 Zn dyy 142 -2.082068 2 S px
52 -1.563997 1 Zn dyz 59 1.360850 1 Zn dzz
24 -1.331260 1 Zn px 124 -1.195438 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899129D-01
MO Center= -7.6D-01, 5.3D-03, 2.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876071 1 Zn dyz 58 -1.070653 1 Zn dyz
51 -1.002985 1 Zn dyy 53 1.002917 1 Zn dzz
34 -0.960219 1 Zn dyz 57 0.572515 1 Zn dyy
59 -0.572230 1 Zn dzz 33 0.513283 1 Zn dyy
35 -0.513387 1 Zn dzz 40 0.489087 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973311D-01
MO Center= 1.9D-01, 3.0D-03, 1.0D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938147 2 S s 7 -3.534745 1 Zn s
4 3.211789 1 Zn s 5 2.905293 1 Zn s
142 -2.592538 2 S px 59 2.480247 1 Zn dzz
57 1.808364 1 Zn dyy 24 -1.616719 1 Zn px
124 -1.467366 2 S s 132 1.470439 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623606D-01
MO Center= -4.3D-01, 4.5D-03, -2.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551909 1 Zn dxy 55 -1.355353 1 Zn dxy
31 -1.234692 1 Zn dxy 50 1.107174 1 Zn dxz
152 0.779048 2 S dxy 37 0.631598 1 Zn dxy
56 -0.588031 1 Zn dxz 32 -0.535684 1 Zn dxz
153 0.338003 2 S dxz 134 0.315264 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.010000 0.000000 -0.000004 0.000000 -0.000000
2 S 2.713590 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 1417.0 date: Thu Nov 4 12:42:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834003163
One electron energy = -3252.126785302477
Coulomb energy = 1055.416251984499
Exchange-Corr. energy = -96.586563582383
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975908
Total iterative time = 59.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, -5.3D-03, 1.1D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, -5.3D-03, -1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892460 1 Zn pz 13 -0.387255 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022580D+00
MO Center= 9.2D-01, -1.2D-03, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590722 2 S s 30 0.385750 1 Zn dxx
123 -0.327630 2 S s 125 0.249987 2 S s
33 -0.188167 1 Zn dyy 35 -0.188309 1 Zn dzz
122 -0.184576 2 S s 121 0.089911 2 S s
151 0.071795 2 S dxx 154 0.059605 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, -5.3D-03, -4.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532873 1 Zn dxy 32 0.665151 1 Zn dxz
49 0.181566 1 Zn dxy 50 0.078786 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, -5.3D-03, 9.7D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533313 1 Zn dxz 31 -0.665331 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078408 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516923D-01
MO Center= -7.5D-01, -5.3D-03, 1.3D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222611 1 Zn dyz 33 0.596179 1 Zn dyy
35 -0.546846 1 Zn dzz 52 0.141835 1 Zn dyz
51 0.070116 1 Zn dyy 53 -0.062486 1 Zn dzz
30 -0.047584 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516531D-01
MO Center= -7.5D-01, -5.3D-03, -6.9D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144788 1 Zn dyz 33 -0.612263 1 Zn dyy
35 0.612231 1 Zn dzz 52 0.132710 1 Zn dyz
51 -0.070984 1 Zn dyy 53 0.070965 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393256D-01
MO Center= -3.6D-01, -4.3D-03, -1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874343 1 Zn dxx 35 -0.475902 1 Zn dzz
33 -0.412955 1 Zn dyy 124 -0.284258 2 S s
123 0.154569 2 S s 125 -0.122537 2 S s
48 0.100441 1 Zn dxx 122 0.088045 2 S s
34 0.067292 1 Zn dyz 53 -0.062910 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146269D-01
MO Center= 8.3D-01, -1.5D-03, -1.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453780 2 S px 4 0.323066 1 Zn s
136 0.224695 2 S px 125 0.177749 2 S s
124 0.163140 2 S s 3 0.161655 1 Zn s
129 -0.157275 2 S px 142 0.121588 2 S px
35 -0.090636 1 Zn dzz 123 -0.087131 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847968D-01
MO Center= 1.3D+00, -3.4D-04, -6.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564555 2 S py 137 0.274081 2 S py
141 0.244975 2 S pz 143 0.241541 2 S py
130 -0.185508 2 S py 31 -0.145496 1 Zn dxy
138 0.118930 2 S pz 144 0.104810 2 S pz
127 -0.095157 2 S py 131 -0.080496 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449298D-01
MO Center= 1.3D+00, -3.7D-04, 6.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256431 2 S pz 140 -0.238104 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115179 2 S py 143 -0.111271 2 S py
128 -0.093161 2 S pz 130 0.078269 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577137D-01
MO Center= -8.7D-01, -5.6D-03, -7.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408282 1 Zn s 139 -0.313889 2 S px
15 0.189306 1 Zn px 142 -0.183199 2 S px
18 0.162481 1 Zn px 30 -0.156052 1 Zn dxx
136 -0.153766 2 S px 3 0.149540 1 Zn s
129 0.103112 2 S px 51 -0.091239 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191099D-01
MO Center= -8.1D-01, -5.4D-03, 1.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470581 1 Zn py 16 0.361552 1 Zn py
19 0.301613 1 Zn py 26 0.204203 1 Zn pz
140 -0.158736 2 S py 17 0.156781 1 Zn pz
143 -0.144335 2 S py 20 0.131000 1 Zn pz
152 -0.101721 2 S dxy 137 -0.078994 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136613D-01
MO Center= -8.3D-01, -5.5D-03, -1.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494917 1 Zn pz 17 0.347714 1 Zn pz
20 0.290306 1 Zn pz 25 -0.214757 1 Zn py
141 -0.168392 2 S pz 144 -0.156660 2 S pz
16 -0.150988 1 Zn py 19 -0.125857 1 Zn py
56 -0.088674 1 Zn dxz 153 -0.088725 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356032D-01
MO Center= -7.6D-01, -5.3D-03, 5.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146395 2 S s 24 1.116780 1 Zn px
7 1.093788 1 Zn s 27 0.437762 1 Zn px
125 -0.381592 2 S s 133 0.334355 2 S px
142 0.258633 2 S px 124 -0.233714 2 S s
8 0.225670 1 Zn s 54 -0.201274 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200188D-01
MO Center= -1.3D+00, -6.5D-03, 6.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167722 1 Zn s 4 0.453142 1 Zn s
132 0.208412 2 S s 24 -0.205517 1 Zn px
133 -0.141922 2 S px 5 0.139409 1 Zn s
142 -0.137123 2 S px 48 -0.111793 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107178 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826896D-02
MO Center= -2.5D-01, -4.1D-03, -2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915310 1 Zn py 29 0.397001 1 Zn pz
134 0.294234 2 S py 25 -0.248597 1 Zn py
16 -0.216566 1 Zn py 19 -0.176985 1 Zn py
55 -0.160304 1 Zn dxy 135 0.127654 2 S pz
26 -0.107822 1 Zn pz 152 0.106208 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443278D-02
MO Center= -2.8D-01, -4.1D-03, -2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923974 1 Zn pz 28 -0.400793 1 Zn py
135 0.272057 2 S pz 26 -0.248777 1 Zn pz
17 -0.222059 1 Zn pz 20 -0.181621 1 Zn pz
56 -0.135486 1 Zn dxz 134 -0.117971 2 S py
25 0.107914 1 Zn py 16 0.096359 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736462D-02
MO Center= 1.5D+00, 2.9D-04, 3.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524420 1 Zn s 132 -2.075496 2 S s
24 1.638240 1 Zn px 142 0.838368 2 S px
27 -0.720504 1 Zn px 8 -0.349253 1 Zn s
133 -0.307454 2 S px 54 -0.262997 1 Zn dxx
15 0.148193 1 Zn px 57 -0.144528 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262440D-02
MO Center= -4.0D-01, -4.5D-03, -6.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144120 2 S px 27 -1.148657 1 Zn px
132 -1.067901 2 S s 24 0.977013 1 Zn px
59 0.608353 1 Zn dzz 57 0.598034 1 Zn dyy
54 0.413201 1 Zn dxx 8 0.350384 1 Zn s
142 -0.340958 2 S px 51 0.214185 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865933D-02
MO Center= 4.9D-01, -2.3D-03, -9.0D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009805 2 S py 143 -1.034833 2 S py
135 0.872298 2 S pz 28 -0.636601 1 Zn py
25 -0.490432 1 Zn py 55 0.485097 1 Zn dxy
144 -0.449138 2 S pz 29 -0.276314 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210538 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468477D-02
MO Center= 5.0D-01, -2.3D-03, -1.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009225 2 S pz 144 -1.034832 2 S pz
134 -0.872043 2 S py 29 -0.662208 1 Zn pz
56 0.480581 1 Zn dxz 143 0.449139 2 S py
26 -0.440378 1 Zn pz 28 0.287397 1 Zn py
55 -0.208586 1 Zn dxy 17 0.192016 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372508D-02
MO Center= -6.4D-01, -5.0D-03, -2.3D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197048 1 Zn dyz 57 -0.641714 1 Zn dyy
59 0.641614 1 Zn dzz 155 0.153131 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098734 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078484 1 Zn dyz 51 0.056001 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341947D-02
MO Center= -6.4D-01, -5.0D-03, -3.2D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277517 1 Zn dyz 7 -0.820721 1 Zn s
57 0.663064 1 Zn dyy 59 -0.528536 1 Zn dzz
132 0.418557 2 S s 133 -0.191630 2 S px
8 0.181423 1 Zn s 155 0.166856 2 S dyz
24 -0.124566 1 Zn px 52 -0.110522 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284921D-02
MO Center= -8.0D-03, -3.4D-03, 3.6D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844724 1 Zn s 8 -3.540371 1 Zn s
132 1.588109 2 S s 54 -1.479234 1 Zn dxx
59 -1.306495 1 Zn dzz 57 -1.270234 1 Zn dyy
133 0.866299 2 S px 142 -0.814485 2 S px
27 -0.542786 1 Zn px 48 -0.527521 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164777D-02
MO Center= -4.8D-02, -3.6D-03, -5.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256220 1 Zn s 132 -9.346574 2 S s
133 3.650387 2 S px 24 3.021137 1 Zn px
125 1.600510 2 S s 8 -0.911309 1 Zn s
27 0.881340 1 Zn px 59 -0.647627 1 Zn dzz
57 -0.559607 1 Zn dyy 54 -0.453937 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.780686D-03
MO Center= -5.7D-01, -4.9D-03, -1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661396 1 Zn dxy 28 0.738686 1 Zn py
56 0.720851 1 Zn dxz 134 -0.558635 2 S py
25 -0.419980 1 Zn py 29 0.320496 1 Zn pz
152 -0.314164 2 S dxy 16 0.298525 1 Zn py
143 -0.275299 2 S py 135 -0.242375 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003132D-02
MO Center= -5.8D-01, -4.9D-03, 2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721517 1 Zn dxz 55 -0.746908 1 Zn dxy
29 0.710073 1 Zn pz 135 -0.515747 2 S pz
26 -0.406172 1 Zn pz 144 -0.335802 2 S pz
17 0.317450 1 Zn pz 28 -0.308085 1 Zn py
153 -0.275792 2 S dxz 20 0.252988 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105123D-02
MO Center= -3.7D-01, -4.4D-03, -1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071155 1 Zn pz 56 1.015438 1 Zn dxz
25 -0.897763 1 Zn py 29 -0.829921 1 Zn pz
17 -0.805995 1 Zn pz 20 -0.649652 1 Zn pz
144 -0.487279 2 S pz 55 -0.440170 1 Zn dxy
28 0.359720 1 Zn py 16 0.349408 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.145969D-02
MO Center= -4.0D-01, -4.4D-03, 1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059148 1 Zn py 55 0.990668 1 Zn dxy
26 0.892561 1 Zn pz 28 -0.838246 1 Zn py
16 -0.805292 1 Zn py 19 -0.649135 1 Zn py
143 -0.512787 2 S py 56 0.429395 1 Zn dxz
29 -0.363366 1 Zn pz 17 -0.349022 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554083D-02
MO Center= -6.1D-02, -3.6D-03, -3.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376786 2 S s 7 7.927359 1 Zn s
24 5.810236 1 Zn px 133 4.386224 2 S px
54 1.289435 1 Zn dxx 4 1.049029 1 Zn s
15 -0.999346 1 Zn px 18 -0.896981 1 Zn px
27 -0.821758 1 Zn px 5 0.708368 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152323D-01
MO Center= 8.4D-01, -1.4D-03, 4.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526388 1 Zn s 132 -6.437062 2 S s
24 4.989286 1 Zn px 125 -4.008427 2 S s
142 3.169502 2 S px 59 -2.399090 1 Zn dzz
57 -2.371485 1 Zn dyy 5 -1.353469 1 Zn s
4 -1.340554 1 Zn s 8 -1.063256 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702123D-01
MO Center= -1.1D+00, -6.2D-03, -4.5D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439832 1 Zn s 54 -6.197303 1 Zn dxx
132 4.442521 2 S s 57 -3.932898 1 Zn dyy
59 -3.937959 1 Zn dzz 24 -2.722907 1 Zn px
8 -2.591340 1 Zn s 142 -2.200367 2 S px
5 -2.025274 1 Zn s 125 1.682322 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043330D-01
MO Center= 1.5D+00, 6.0D-05, 9.8D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519324 2 S py 134 -2.023518 2 S py
144 1.093165 2 S pz 135 -0.878030 2 S pz
140 -0.820317 2 S py 152 0.464955 2 S dxy
28 0.416468 1 Zn py 141 -0.355946 2 S pz
55 0.220482 1 Zn dxy 153 0.201756 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132535D-01
MO Center= 1.5D+00, 7.2D-05, 1.8D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616029 2 S pz 135 -2.067519 2 S pz
143 -1.135131 2 S py 134 0.897122 2 S py
141 -0.869800 2 S pz 29 0.428598 1 Zn pz
153 0.398450 2 S dxz 140 0.377417 2 S py
28 -0.185975 1 Zn py 152 -0.172886 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173747D-01
MO Center= 5.3D-01, -2.2D-03, -1.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053328 1 Zn s 132 -8.095856 2 S s
133 4.220878 2 S px 24 3.751488 1 Zn px
57 -2.591039 1 Zn dyy 59 -2.545263 1 Zn dzz
142 -1.869429 2 S px 125 1.609261 2 S s
8 -1.179899 1 Zn s 139 0.882820 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407041D-01
MO Center= 1.3D+00, -3.3D-04, -5.5D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122480 2 S dyz 156 -0.574583 2 S dzz
7 -0.506329 1 Zn s 133 -0.469088 2 S px
154 0.469606 2 S dyy 142 0.464157 2 S px
125 0.390493 2 S s 58 -0.383812 1 Zn dyz
24 -0.323988 1 Zn px 4 -0.234276 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417600D-01
MO Center= 1.3D+00, -3.8D-04, -7.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057515 2 S dyz 154 -0.568173 2 S dyy
156 0.568472 2 S dzz 58 -0.359583 1 Zn dyz
149 0.222164 2 S dyz 57 0.193369 1 Zn dyy
59 -0.193133 1 Zn dzz 148 -0.119364 2 S dyy
150 0.119422 2 S dzz 84 0.095078 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001851D-01
MO Center= 1.2D+00, -4.1D-04, 4.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960724 2 S s 132 -2.401781 2 S s
124 -2.085200 2 S s 7 1.831395 1 Zn s
151 -1.818000 2 S dxx 54 -1.806980 1 Zn dxx
154 -1.292104 2 S dyy 156 -1.171966 2 S dzz
24 -1.107370 1 Zn px 59 -0.793414 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045628D-01
MO Center= 8.2D-01, -1.6D-03, -5.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675144 1 Zn dxy 143 -1.525787 2 S py
152 1.242527 2 S dxy 49 -0.750793 1 Zn dxy
56 0.726898 1 Zn dxz 144 -0.662091 2 S pz
153 0.539173 2 S dxz 134 0.514919 2 S py
31 0.389114 1 Zn dxy 50 -0.325793 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191817D-01
MO Center= 8.1D-01, -1.5D-03, 2.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652622 1 Zn dxz 144 -1.396108 2 S pz
153 1.258195 2 S dxz 50 -0.824472 1 Zn dxz
55 -0.717117 1 Zn dxy 143 0.605805 2 S py
152 -0.545963 2 S dxy 135 0.433401 2 S pz
32 0.428267 1 Zn dxz 49 0.357759 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885408D-01
MO Center= 6.9D-01, -1.8D-03, 4.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564952 2 S s 7 -3.747403 1 Zn s
4 3.525702 1 Zn s 142 -3.290395 2 S px
5 3.145393 1 Zn s 57 2.425173 1 Zn dyy
59 2.122260 1 Zn dzz 24 -2.022194 1 Zn px
124 -1.928294 2 S s 132 1.710851 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894572D-01
MO Center= -7.6D-01, -5.3D-03, -5.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878647 1 Zn dyz 58 -1.071673 1 Zn dyz
51 -1.001276 1 Zn dyy 53 1.000824 1 Zn dzz
34 -0.961675 1 Zn dyz 57 0.572103 1 Zn dyy
59 -0.569988 1 Zn dzz 33 0.512123 1 Zn dyy
35 -0.512747 1 Zn dzz 40 0.488762 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896589D-01
MO Center= -6.4D-01, -5.0D-03, -1.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.364050 2 S s 52 1.917675 1 Zn dyz
59 1.141066 1 Zn dzz 58 -1.095689 1 Zn dyz
7 -1.061824 1 Zn s 53 -1.032479 1 Zn dzz
4 0.989379 1 Zn s 142 -0.986956 2 S px
34 -0.981781 1 Zn dyz 5 0.879642 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, -4.6D-03, 3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580534 1 Zn dxy 55 -1.423848 1 Zn dxy
31 -1.240503 1 Zn dxy 50 1.119789 1 Zn dxz
152 0.707118 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617860 1 Zn dxz 32 -0.538300 1 Zn dxz
134 0.386565 2 S py 153 0.306845 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, -5.3D-03, -3.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974038 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025674 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, -5.3D-03, 5.7D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386826 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832116D-01
MO Center= 1.7D-01, -3.1D-03, -3.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690987 1 Zn dxx 124 0.444057 2 S s
33 -0.356517 1 Zn dyy 35 -0.337673 1 Zn dzz
123 -0.239935 2 S s 125 0.205664 2 S s
122 -0.140083 2 S s 48 0.088226 1 Zn dxx
121 0.066379 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522767D-01
MO Center= -7.5D-01, -5.3D-03, 6.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531496 1 Zn dxz 31 -0.664539 1 Zn dxy
50 0.182713 1 Zn dxz 49 -0.079282 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, -5.3D-03, -1.9D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157674 1 Zn dyz 33 -0.605696 1 Zn dyy
35 0.605602 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069940 1 Zn dyy 53 0.069943 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517272D-01
MO Center= -7.5D-01, -5.3D-03, 9.3D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211141 1 Zn dyz 35 -0.582399 1 Zn dzz
33 0.575115 1 Zn dyy 52 0.139784 1 Zn dyz
51 0.067633 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515949D-01
MO Center= -7.5D-01, -5.3D-03, 3.9D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532726 1 Zn dxy 32 0.665078 1 Zn dxz
49 0.183953 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180757D-01
MO Center= 3.6D-01, -2.6D-03, -3.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660560 1 Zn dxx 124 -0.498157 2 S s
35 -0.342608 1 Zn dzz 33 -0.334497 1 Zn dyy
123 0.265689 2 S s 125 -0.237272 2 S s
122 0.156211 2 S s 121 -0.073863 2 S s
48 0.070925 1 Zn dxx 151 -0.054048 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955965D-01
MO Center= 6.5D-01, -1.9D-03, -1.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405513 2 S px 4 0.355562 1 Zn s
125 0.202986 2 S s 136 0.197300 2 S px
124 0.182853 2 S s 3 0.178574 1 Zn s
129 -0.140756 2 S px 142 0.124448 2 S px
123 -0.097351 2 S s 6 -0.081512 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231355D-01
MO Center= 1.3D+00, -4.2D-04, -9.5D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279196 2 S pz
138 0.254083 2 S pz 140 -0.231618 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121147 2 S py 137 -0.110249 2 S py
128 -0.091123 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552874D-01
MO Center= -6.6D-01, -5.1D-03, -3.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351134 2 S px 4 0.331613 1 Zn s
15 0.204347 1 Zn px 142 -0.187550 2 S px
18 0.177865 1 Zn px 136 -0.164904 2 S px
30 -0.139872 1 Zn dxx 3 0.133245 1 Zn s
129 0.114354 2 S px 24 0.106459 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449194D-01
MO Center= 1.1D+00, -7.5D-04, 1.8D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441055 2 S py 143 0.361409 2 S py
137 0.208009 2 S py 141 0.191380 2 S pz
144 0.156826 2 S pz 130 -0.150746 2 S py
16 0.113886 1 Zn py 31 -0.105200 1 Zn dxy
19 0.098319 1 Zn py 138 0.090261 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117920D-01
MO Center= -7.8D-01, -5.4D-03, -2.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489724 1 Zn pz 17 0.351067 1 Zn pz
20 0.294377 1 Zn pz 25 -0.212511 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152427 1 Zn py 19 -0.127645 1 Zn py
138 -0.083882 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079454D-01
MO Center= -6.0D-01, -4.9D-03, 1.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522430 1 Zn py 16 0.331291 1 Zn py
19 0.277255 1 Zn py 143 -0.266569 2 S py
140 -0.238044 2 S py 26 0.226707 1 Zn pz
17 0.143684 1 Zn pz 20 0.120400 1 Zn pz
144 -0.115672 2 S pz 141 -0.103296 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362798D-01
MO Center= 1.2D-01, -3.2D-03, 1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130848 1 Zn s 24 1.075227 1 Zn px
132 -0.843855 2 S s 8 0.408717 1 Zn s
125 -0.393522 2 S s 27 0.377511 1 Zn px
133 0.258166 2 S px 124 -0.239453 2 S s
142 0.149060 2 S px 139 0.120719 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232760D-01
MO Center= -2.2D+00, -8.8D-03, -8.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859424 1 Zn s 132 0.690474 2 S s
4 0.602946 1 Zn s 24 -0.584990 1 Zn px
142 -0.285831 2 S px 5 0.260119 1 Zn s
27 -0.242500 1 Zn px 133 -0.214600 2 S px
30 -0.171929 1 Zn dxx 125 0.152588 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592339D-02
MO Center= -4.0D-01, -4.4D-03, 4.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937268 1 Zn pz 28 -0.403343 1 Zn py
17 -0.240662 1 Zn pz 26 -0.207141 1 Zn pz
135 0.198682 2 S pz 20 -0.195988 1 Zn pz
56 -0.138802 1 Zn dxz 16 0.103343 1 Zn py
25 0.089233 1 Zn py 134 -0.084635 2 S py
Vector 30 Occ=0.000000D+00 E=-8.561010D-02
MO Center= -1.7D-01, -3.9D-03, -1.5D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838291 1 Zn py 29 0.359713 1 Zn pz
16 -0.279963 1 Zn py 134 0.280330 2 S py
19 -0.226859 1 Zn py 25 -0.135744 1 Zn py
55 -0.123532 1 Zn dxy 135 0.121244 2 S pz
17 -0.120387 1 Zn pz 20 -0.097638 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456306D-02
MO Center= 2.1D+00, 1.7D-03, 5.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029591 1 Zn s 132 -2.667505 2 S s
24 1.794601 1 Zn px 142 0.957235 2 S px
133 -0.513462 2 S px 27 -0.327016 1 Zn px
8 -0.321421 1 Zn s 59 -0.291891 1 Zn dzz
54 -0.227381 1 Zn dxx 57 -0.223240 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880768D-02
MO Center= -7.0D-01, -4.8D-03, 3.6D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749512 2 S s 133 -2.304600 2 S px
24 -1.827819 1 Zn px 7 -1.640778 1 Zn s
27 1.121071 1 Zn px 59 -0.493382 1 Zn dzz
57 -0.401314 1 Zn dyy 8 -0.320618 1 Zn s
54 -0.276554 1 Zn dxx 51 -0.236441 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, -3.0D-03, -1.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862331 2 S py 143 -0.847316 2 S py
135 0.813494 2 S pz 28 -0.755869 1 Zn py
55 0.406407 1 Zn dxy 144 -0.370353 2 S pz
29 -0.329819 1 Zn pz 25 -0.321709 1 Zn py
140 -0.229440 2 S py 56 0.177312 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424869D-02
MO Center= 6.7D-01, -1.9D-03, 9.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030653 2 S pz 144 -0.993235 2 S pz
134 -0.885975 2 S py 29 -0.651447 1 Zn pz
26 -0.469264 1 Zn pz 143 0.433107 2 S py
56 0.365587 1 Zn dxz 28 0.284583 1 Zn py
25 0.204305 1 Zn py 17 0.187205 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.178984D-02
MO Center= 3.9D-01, -2.5D-03, 3.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042808 2 S s 8 -2.159182 1 Zn s
24 -1.443640 1 Zn px 27 -1.006307 1 Zn px
142 -0.802783 2 S px 133 -0.735398 2 S px
59 -0.694899 1 Zn dzz 125 -0.677835 2 S s
58 0.652768 1 Zn dyz 54 -0.609042 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892064D-02
MO Center= -6.7D-01, -5.1D-03, 9.4D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.209975 1 Zn dyz 57 -0.647313 1 Zn dyy
59 0.647068 1 Zn dzz 155 0.120977 2 S dyz
52 -0.108592 1 Zn dyz 40 -0.105117 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064681 2 S dyy
156 0.064731 2 S dzz 51 0.058037 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834309D-02
MO Center= -2.7D-01, -4.1D-03, -1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.865733 2 S s 8 -1.451221 1 Zn s
58 -1.112290 1 Zn dyz 57 -1.050285 1 Zn dyy
24 -0.905256 1 Zn px 7 0.733000 1 Zn s
54 -0.693131 1 Zn dxx 133 -0.630848 2 S px
125 -0.444417 2 S s 27 -0.425518 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439380D-02
MO Center= -1.2D+00, -6.4D-03, 2.0D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073167 1 Zn s 132 -6.892274 2 S s
133 3.367274 2 S px 8 -2.654167 1 Zn s
24 2.170881 1 Zn px 59 -1.301133 1 Zn dzz
57 -1.239214 1 Zn dyy 54 -1.189853 1 Zn dxx
125 0.984930 2 S s 27 0.588636 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546935D-02
MO Center= -6.0D-01, -5.0D-03, -2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892669 1 Zn dxy 56 0.820912 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318658 2 S py 16 0.258697 1 Zn py
29 0.253316 1 Zn pz 144 -0.244939 2 S pz
152 -0.245124 2 S dxy 25 -0.237434 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.025030D-02
MO Center= -7.0D-01, -5.2D-03, -1.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708671 1 Zn dxz 55 -0.740888 1 Zn dxy
29 0.706469 1 Zn pz 26 -0.541917 1 Zn pz
144 -0.404279 2 S pz 17 0.375978 1 Zn pz
135 -0.374493 2 S pz 28 -0.306480 1 Zn py
20 0.296562 1 Zn pz 153 -0.263309 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982041D-02
MO Center= -3.2D-01, -4.2D-03, 8.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127683 1 Zn py 26 0.923369 1 Zn pz
28 -0.895436 1 Zn py 55 0.853949 1 Zn dxy
16 -0.835060 1 Zn py 19 -0.672659 1 Zn py
29 -0.388696 1 Zn pz 56 0.370453 1 Zn dxz
17 -0.362353 1 Zn pz 134 -0.317595 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173915D-02
MO Center= -3.4D-01, -4.3D-03, -1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040907 1 Zn pz 56 1.089269 1 Zn dxz
25 -0.885714 1 Zn py 29 -0.820178 1 Zn pz
17 -0.781161 1 Zn pz 20 -0.630397 1 Zn pz
144 -0.495952 2 S pz 55 -0.472767 1 Zn dxy
28 0.355900 1 Zn py 16 0.339050 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811770D-02
MO Center= 4.0D-02, -3.4D-03, -1.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798783 2 S s 7 8.688222 1 Zn s
24 6.065632 1 Zn px 133 4.594429 2 S px
54 1.350327 1 Zn dxx 4 1.048050 1 Zn s
15 -1.023365 1 Zn px 18 -0.921637 1 Zn px
27 -0.840266 1 Zn px 5 0.716645 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212143D-01
MO Center= 1.1D+00, -8.8D-04, 4.3D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916748 1 Zn s 132 -5.258808 2 S s
24 4.204945 1 Zn px 125 -3.738671 2 S s
142 3.193419 2 S px 57 -2.584788 1 Zn dyy
59 -2.592225 1 Zn dzz 4 -1.559755 1 Zn s
5 -1.546092 1 Zn s 8 -1.160558 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756163D-01
MO Center= -1.1D+00, -6.2D-03, 6.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109245 1 Zn s 54 -6.368905 1 Zn dxx
132 4.715286 2 S s 57 -3.894009 1 Zn dyy
59 -3.909745 1 Zn dzz 24 -2.937842 1 Zn px
8 -2.567685 1 Zn s 142 -2.492132 2 S px
5 -2.075226 1 Zn s 125 2.041024 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862459D-01
MO Center= 1.4D+00, -1.5D-05, 1.3D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834642 2 S py 134 -2.269802 2 S py
144 1.231046 2 S pz 135 -0.985631 2 S pz
140 -0.983708 2 S py 28 0.509125 1 Zn py
141 -0.427209 2 S pz 29 0.221125 1 Zn pz
152 0.208350 2 S dxy 49 -0.184422 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110493D-01
MO Center= 1.5D+00, 6.8D-05, 1.3D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695406 2 S pz 135 -2.107864 2 S pz
143 -1.170671 2 S py 134 0.915586 2 S py
141 -0.909351 2 S pz 29 0.446605 1 Zn pz
140 0.394951 2 S py 153 0.327452 2 S dxz
28 -0.193957 1 Zn py 50 -0.154951 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220270D-01
MO Center= 4.5D-01, -2.4D-03, -4.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152729 1 Zn s 132 -8.168068 2 S s
133 4.232160 2 S px 24 3.926118 1 Zn px
57 -2.611778 1 Zn dyy 59 -2.593023 1 Zn dzz
142 -1.820478 2 S px 125 1.408349 2 S s
8 -1.193318 1 Zn s 139 0.914590 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766949D-01
MO Center= 1.3D+00, -3.0D-04, -1.6D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075393 2 S dyz 154 -0.574850 2 S dyy
156 0.574849 2 S dzz 58 -0.321475 1 Zn dyz
149 0.206295 2 S dyz 57 0.171903 1 Zn dyy
59 -0.171784 1 Zn dzz 148 -0.110280 2 S dyy
150 0.110274 2 S dzz 84 0.101054 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892477D-01
MO Center= 1.3D+00, -3.0D-04, -2.3D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156037 2 S s 155 1.124794 2 S dyz
156 -0.871230 2 S dzz 124 -0.540619 2 S s
132 -0.456283 2 S s 151 -0.412798 2 S dxx
54 -0.380748 1 Zn dxx 58 -0.323596 1 Zn dyz
24 -0.304961 1 Zn px 149 0.211263 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999369D-01
MO Center= 1.2D+00, -6.0D-04, -4.0D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417634 2 S s 132 -2.699502 2 S s
124 -2.189419 2 S s 7 2.149412 1 Zn s
151 -1.874847 2 S dxx 54 -1.842793 1 Zn dxx
154 -1.449199 2 S dyy 156 -1.221690 2 S dzz
24 -0.980057 1 Zn px 59 -0.808103 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203335D-01
MO Center= 7.9D-01, -1.6D-03, -9.5D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611255 1 Zn dxy 152 1.316080 2 S dxy
143 -1.086930 2 S py 49 -0.846265 1 Zn dxy
56 0.699058 1 Zn dxz 153 0.570996 2 S dxz
144 -0.471515 2 S pz 31 0.443533 1 Zn dxy
50 -0.367166 1 Zn dxz 146 0.266959 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314897D-01
MO Center= 7.7D-01, -1.6D-03, -1.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677715 1 Zn dxz 144 -1.267436 2 S pz
153 1.273229 2 S dxz 50 -0.877278 1 Zn dxz
55 -0.727873 1 Zn dxy 143 0.549931 2 S py
152 -0.552387 2 S dxy 32 0.454904 1 Zn dxz
49 0.380599 1 Zn dxy 135 0.335954 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827352D-01
MO Center= -1.4D-01, -3.8D-03, 4.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914306 2 S s 7 -2.868409 1 Zn s
4 2.602033 1 Zn s 5 2.457236 1 Zn s
57 2.188278 1 Zn dyy 142 -2.082068 2 S px
52 -1.563997 1 Zn dyz 59 1.360850 1 Zn dzz
24 -1.331260 1 Zn px 124 -1.195438 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899129D-01
MO Center= -7.6D-01, -5.3D-03, -2.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876071 1 Zn dyz 58 -1.070653 1 Zn dyz
51 -1.002985 1 Zn dyy 53 1.002917 1 Zn dzz
34 -0.960219 1 Zn dyz 57 0.572515 1 Zn dyy
59 -0.572230 1 Zn dzz 33 0.513283 1 Zn dyy
35 -0.513387 1 Zn dzz 40 0.489087 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973311D-01
MO Center= 1.9D-01, -3.0D-03, -1.0D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938147 2 S s 7 -3.534745 1 Zn s
4 3.211789 1 Zn s 5 2.905293 1 Zn s
142 -2.592538 2 S px 59 2.480247 1 Zn dzz
57 1.808364 1 Zn dyy 24 -1.616719 1 Zn px
124 -1.467366 2 S s 132 1.470439 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623606D-01
MO Center= -4.3D-01, -4.5D-03, 2.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551909 1 Zn dxy 55 -1.355353 1 Zn dxy
31 -1.234692 1 Zn dxy 50 1.107174 1 Zn dxz
152 0.779048 2 S dxy 37 0.631598 1 Zn dxy
56 -0.588031 1 Zn dxz 32 -0.535684 1 Zn dxz
153 0.338003 2 S dxz 134 0.315264 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 -0.010000 0.000000 -0.000004 -0.000000 0.000000
2 S 2.713590 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 1501.5 date: Thu Nov 4 12:43:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834000633
One electron energy = -3252.126692035700
Coulomb energy = 1055.416149956771
Exchange-Corr. energy = -96.586554818901
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975885
Total iterative time = 50.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, -2.9D-06, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, 1.2D-07, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892462 1 Zn pz 13 -0.387246 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022582D+00
MO Center= 9.2D-01, -2.8D-06, 1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590723 2 S s 30 0.385742 1 Zn dxx
123 -0.327631 2 S s 125 0.249989 2 S s
33 -0.188166 1 Zn dyy 35 -0.188302 1 Zn dzz
122 -0.184577 2 S s 121 0.089911 2 S s
151 0.071794 2 S dxx 154 0.059606 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, 4.8D-07, 5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532894 1 Zn dxy 32 0.665127 1 Zn dxz
49 0.181569 1 Zn dxy 50 0.078783 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, -2.0D-06, 5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533308 1 Zn dxz 31 -0.665317 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078407 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516921D-01
MO Center= -7.5D-01, -2.8D-07, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222588 1 Zn dyz 33 0.596195 1 Zn dyy
35 -0.546855 1 Zn dzz 52 0.141833 1 Zn dyz
51 0.070118 1 Zn dyy 53 -0.062487 1 Zn dzz
30 -0.047591 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516529D-01
MO Center= -7.5D-01, 1.8D-06, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144809 1 Zn dyz 33 -0.612253 1 Zn dyy
35 0.612219 1 Zn dzz 52 0.132712 1 Zn dyz
51 -0.070983 1 Zn dyy 53 0.070964 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393258D-01
MO Center= -3.6D-01, -7.2D-07, 4.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874346 1 Zn dxx 35 -0.475898 1 Zn dzz
33 -0.412962 1 Zn dyy 124 -0.284252 2 S s
123 0.154566 2 S s 125 -0.122536 2 S s
48 0.100442 1 Zn dxx 122 0.088043 2 S s
34 0.067293 1 Zn dyz 53 -0.062909 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146273D-01
MO Center= 8.3D-01, -3.5D-07, 1.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453771 2 S px 4 0.323076 1 Zn s
136 0.224690 2 S px 125 0.177751 2 S s
124 0.163140 2 S s 3 0.161659 1 Zn s
129 -0.157272 2 S px 142 0.121586 2 S px
35 -0.090636 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847989D-01
MO Center= 1.3D+00, -4.3D-06, 3.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564559 2 S py 137 0.274083 2 S py
141 0.244967 2 S pz 143 0.241544 2 S py
130 -0.185509 2 S py 31 -0.145498 1 Zn dxy
138 0.118926 2 S pz 144 0.104808 2 S pz
127 -0.095158 2 S py 131 -0.080493 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449319D-01
MO Center= 1.3D+00, 2.1D-06, 3.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256432 2 S pz 140 -0.238098 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115176 2 S py 143 -0.111269 2 S py
128 -0.093161 2 S pz 130 0.078267 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577134D-01
MO Center= -8.7D-01, 1.1D-05, 5.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408268 1 Zn s 139 -0.313900 2 S px
15 0.189304 1 Zn px 142 -0.183200 2 S px
18 0.162480 1 Zn px 30 -0.156051 1 Zn dxx
136 -0.153771 2 S px 3 0.149539 1 Zn s
129 0.103115 2 S px 51 -0.091238 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191093D-01
MO Center= -8.1D-01, -1.0D-05, 5.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470585 1 Zn py 16 0.361555 1 Zn py
19 0.301616 1 Zn py 26 0.204196 1 Zn pz
140 -0.158740 2 S py 17 0.156776 1 Zn pz
143 -0.144340 2 S py 20 0.130996 1 Zn pz
152 -0.101724 2 S dxy 137 -0.078996 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136606D-01
MO Center= -8.3D-01, 1.8D-05, 5.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494918 1 Zn pz 17 0.347714 1 Zn pz
20 0.290307 1 Zn pz 25 -0.214751 1 Zn py
141 -0.168396 2 S pz 144 -0.156664 2 S pz
16 -0.150984 1 Zn py 19 -0.125853 1 Zn py
56 -0.088660 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356025D-01
MO Center= -7.6D-01, -4.4D-06, 5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146437 2 S s 24 1.116811 1 Zn px
7 1.093814 1 Zn s 27 0.437775 1 Zn px
125 -0.381607 2 S s 133 0.334369 2 S px
142 0.258641 2 S px 124 -0.233712 2 S s
8 0.225659 1 Zn s 54 -0.201258 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200195D-01
MO Center= -1.3D+00, -9.6D-05, 6.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167717 1 Zn s 4 0.453151 1 Zn s
132 0.208389 2 S s 24 -0.205503 1 Zn px
133 -0.141907 2 S px 5 0.139415 1 Zn s
142 -0.137124 2 S px 48 -0.111792 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107174 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826943D-02
MO Center= -2.5D-01, 1.2D-05, 4.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915319 1 Zn py 29 0.396990 1 Zn pz
134 0.294225 2 S py 25 -0.248594 1 Zn py
16 -0.216570 1 Zn py 19 -0.176988 1 Zn py
55 -0.160311 1 Zn dxy 135 0.127646 2 S pz
26 -0.107816 1 Zn pz 152 0.106210 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443323D-02
MO Center= -2.8D-01, 7.0D-05, 4.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923977 1 Zn pz 28 -0.400784 1 Zn py
135 0.272047 2 S pz 26 -0.248774 1 Zn pz
17 -0.222062 1 Zn pz 20 -0.181623 1 Zn pz
56 -0.135491 1 Zn dxz 134 -0.117963 2 S py
25 0.107910 1 Zn py 16 0.096358 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736424D-02
MO Center= 1.5D+00, -1.1D-04, -2.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524493 1 Zn s 132 -2.075554 2 S s
24 1.638277 1 Zn px 142 0.838395 2 S px
27 -0.720463 1 Zn px 8 -0.349250 1 Zn s
133 -0.307497 2 S px 54 -0.262997 1 Zn dxx
15 0.148189 1 Zn px 57 -0.144553 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262454D-02
MO Center= -4.0D-01, -3.3D-05, 4.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144136 2 S px 27 -1.148679 1 Zn px
132 -1.068015 2 S s 24 0.977096 1 Zn px
59 0.608332 1 Zn dzz 57 0.598013 1 Zn dyy
54 0.413185 1 Zn dxx 8 0.350331 1 Zn s
142 -0.340921 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865961D-02
MO Center= 4.9D-01, 1.0D-04, 2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009828 2 S py 143 -1.034833 2 S py
135 0.872277 2 S pz 28 -0.636603 1 Zn py
25 -0.490448 1 Zn py 55 0.485078 1 Zn dxy
144 -0.449122 2 S pz 29 -0.276305 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210519 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468506D-02
MO Center= 5.0D-01, 2.2D-05, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009236 2 S pz 144 -1.034825 2 S pz
134 -0.872027 2 S py 29 -0.662206 1 Zn pz
56 0.480553 1 Zn dxz 143 0.449125 2 S py
26 -0.440392 1 Zn pz 28 0.287389 1 Zn py
55 -0.208571 1 Zn dxy 17 0.192018 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372328D-02
MO Center= -6.4D-01, -1.9D-06, 5.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197081 1 Zn dyz 57 -0.641705 1 Zn dyy
59 0.641586 1 Zn dzz 155 0.153140 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098737 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078488 1 Zn dyz 51 0.055996 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341769D-02
MO Center= -6.4D-01, -1.6D-06, 5.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277479 1 Zn dyz 7 -0.820993 1 Zn s
57 0.663120 1 Zn dyy 59 -0.528510 1 Zn dzz
132 0.418621 2 S s 133 -0.191681 2 S px
8 0.181510 1 Zn s 155 0.166856 2 S dyz
24 -0.124588 1 Zn px 52 -0.110516 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284955D-02
MO Center= -8.0D-03, 1.0D-06, 3.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844442 1 Zn s 8 -3.540352 1 Zn s
132 1.588354 2 S s 54 -1.479226 1 Zn dxx
59 -1.306502 1 Zn dzz 57 -1.270209 1 Zn dyy
133 0.866173 2 S px 142 -0.814482 2 S px
27 -0.542794 1 Zn px 48 -0.527514 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164812D-02
MO Center= -4.8D-02, 9.2D-06, 3.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256478 1 Zn s 132 -9.346585 2 S s
133 3.650410 2 S px 24 3.021163 1 Zn px
125 1.600472 2 S s 8 -0.911406 1 Zn s
27 0.881331 1 Zn px 59 -0.647684 1 Zn dzz
57 -0.559649 1 Zn dyy 54 -0.453966 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.781981D-03
MO Center= -5.7D-01, -1.8D-05, 4.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661409 1 Zn dxy 28 0.738696 1 Zn py
56 0.720821 1 Zn dxz 134 -0.558611 2 S py
25 -0.420019 1 Zn py 29 0.320488 1 Zn pz
152 -0.314173 2 S dxy 16 0.298539 1 Zn py
143 -0.275309 2 S py 135 -0.242355 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003269D-02
MO Center= -5.8D-01, 7.5D-06, 4.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721498 1 Zn dxz 55 -0.746889 1 Zn dxy
29 0.710080 1 Zn pz 135 -0.515719 2 S pz
26 -0.406214 1 Zn pz 144 -0.335810 2 S pz
17 0.317464 1 Zn pz 28 -0.308081 1 Zn py
153 -0.275796 2 S dxz 20 0.252998 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105178D-02
MO Center= -3.7D-01, 1.4D-05, 4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071160 1 Zn pz 56 1.015464 1 Zn dxz
25 -0.897711 1 Zn py 29 -0.829922 1 Zn pz
17 -0.805996 1 Zn pz 20 -0.649653 1 Zn pz
144 -0.487293 2 S pz 55 -0.440160 1 Zn dxy
28 0.359699 1 Zn py 16 0.349388 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146015D-02
MO Center= -4.0D-01, -5.6D-06, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059166 1 Zn py 55 0.990705 1 Zn dxy
26 0.892504 1 Zn pz 28 -0.838254 1 Zn py
16 -0.805298 1 Zn py 19 -0.649141 1 Zn py
143 -0.512802 2 S py 56 0.429375 1 Zn dxz
29 -0.363343 1 Zn pz 17 -0.349000 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.553990D-02
MO Center= -6.1D-02, 1.7D-06, 3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376725 2 S s 7 7.927365 1 Zn s
24 5.810187 1 Zn px 133 4.386220 2 S px
54 1.289393 1 Zn dxx 4 1.049018 1 Zn s
15 -0.999350 1 Zn px 18 -0.896984 1 Zn px
27 -0.821759 1 Zn px 5 0.708357 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152329D-01
MO Center= 8.4D-01, 5.1D-06, 1.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526242 1 Zn s 132 -6.436882 2 S s
24 4.989198 1 Zn px 125 -4.008408 2 S s
142 3.169497 2 S px 59 -2.399080 1 Zn dzz
57 -2.371507 1 Zn dyy 5 -1.353486 1 Zn s
4 -1.340579 1 Zn s 8 -1.063260 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702129D-01
MO Center= -1.1D+00, -3.7D-06, 6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439706 1 Zn s 54 -6.197333 1 Zn dxx
132 4.442640 2 S s 57 -3.932880 1 Zn dyy
59 -3.937968 1 Zn dzz 24 -2.722971 1 Zn px
8 -2.591334 1 Zn s 142 -2.200404 2 S px
5 -2.025294 1 Zn s 125 1.682328 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043319D-01
MO Center= 1.5D+00, -1.2D-06, -3.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519342 2 S py 134 -2.023536 2 S py
144 1.093134 2 S pz 135 -0.878008 2 S pz
140 -0.820323 2 S py 152 0.464959 2 S dxy
28 0.416472 1 Zn py 141 -0.355936 2 S pz
55 0.220490 1 Zn dxy 153 0.201748 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132524D-01
MO Center= 1.5D+00, -4.9D-06, -6.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616032 2 S pz 135 -2.067523 2 S pz
143 -1.135106 2 S py 134 0.897104 2 S py
141 -0.869801 2 S pz 29 0.428600 1 Zn pz
153 0.398447 2 S dxz 140 0.377409 2 S py
28 -0.185972 1 Zn py 152 -0.172882 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173756D-01
MO Center= 5.3D-01, -1.9D-06, 2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053429 1 Zn s 132 -8.095900 2 S s
133 4.220879 2 S px 24 3.751541 1 Zn px
57 -2.591094 1 Zn dyy 59 -2.545290 1 Zn dzz
142 -1.869398 2 S px 125 1.609201 2 S s
8 -1.179910 1 Zn s 139 0.882818 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407022D-01
MO Center= 1.3D+00, 1.5D-05, 3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122454 2 S dyz 156 -0.574590 2 S dzz
7 -0.506392 1 Zn s 133 -0.469109 2 S px
154 0.469626 2 S dyy 142 0.464159 2 S px
125 0.390475 2 S s 58 -0.383807 1 Zn dyz
24 -0.324013 1 Zn px 4 -0.234275 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417580D-01
MO Center= 1.3D+00, 1.4D-05, 3.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057541 2 S dyz 154 -0.568163 2 S dyy
156 0.568455 2 S dzz 58 -0.359596 1 Zn dyz
149 0.222170 2 S dyz 57 0.193368 1 Zn dyy
59 -0.193129 1 Zn dzz 148 -0.119362 2 S dyy
150 0.119418 2 S dzz 84 0.095081 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001843D-01
MO Center= 1.2D+00, -1.1D-04, 4.7D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960753 2 S s 132 -2.401744 2 S s
124 -2.085205 2 S s 7 1.831423 1 Zn s
151 -1.818004 2 S dxx 54 -1.807030 1 Zn dxx
154 -1.292102 2 S dyy 156 -1.171972 2 S dzz
24 -1.107402 1 Zn px 59 -0.793447 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045617D-01
MO Center= 8.2D-01, 1.0D-04, 1.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675179 1 Zn dxy 143 -1.525800 2 S py
152 1.242545 2 S dxy 49 -0.750805 1 Zn dxy
56 0.726875 1 Zn dxz 144 -0.662071 2 S pz
153 0.539152 2 S dxz 134 0.514921 2 S py
31 0.389120 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191805D-01
MO Center= 8.1D-01, 2.6D-07, 1.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652625 1 Zn dxz 144 -1.396112 2 S pz
153 1.258190 2 S dxz 50 -0.824469 1 Zn dxz
55 -0.717108 1 Zn dxy 143 0.605792 2 S py
152 -0.545953 2 S dxy 135 0.433400 2 S pz
32 0.428266 1 Zn dxz 49 0.357753 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885401D-01
MO Center= 6.9D-01, 3.8D-06, 1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.566005 2 S s 7 -3.747876 1 Zn s
4 3.526145 1 Zn s 142 -3.290834 2 S px
5 3.145783 1 Zn s 57 2.425245 1 Zn dyy
59 2.122749 1 Zn dzz 24 -2.022477 1 Zn px
124 -1.928551 2 S s 132 1.711082 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894582D-01
MO Center= -7.6D-01, 3.2D-07, 5.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878698 1 Zn dyz 58 -1.071705 1 Zn dyz
51 -1.001259 1 Zn dyy 53 1.000794 1 Zn dzz
34 -0.961701 1 Zn dyz 57 0.572096 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512113 1 Zn dyy
35 -0.512732 1 Zn dzz 40 0.488775 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896598D-01
MO Center= -6.4D-01, 5.4D-07, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.360705 2 S s 52 1.917883 1 Zn dyz
59 1.140130 1 Zn dzz 58 -1.095808 1 Zn dyz
7 -1.060158 1 Zn s 53 -1.032448 1 Zn dzz
4 0.987815 1 Zn s 34 -0.981886 1 Zn dyz
142 -0.985501 2 S px 5 0.878244 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, -5.6D-06, 4.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580569 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240518 1 Zn dxy 50 1.119749 1 Zn dxz
152 0.707127 2 S dxy 37 0.632678 1 Zn dxy
56 -0.617837 1 Zn dxz 32 -0.538280 1 Zn dxz
134 0.386569 2 S py 153 0.306834 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, 3.4D-07, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974036 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025673 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, -9.5D-07, 5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386816 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832133D-01
MO Center= 1.7D-01, 7.1D-08, 3.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690969 1 Zn dxx 124 0.444070 2 S s
33 -0.356514 1 Zn dyy 35 -0.337659 1 Zn dzz
123 -0.239942 2 S s 125 0.205671 2 S s
122 -0.140087 2 S s 48 0.088224 1 Zn dxx
121 0.066381 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522766D-01
MO Center= -7.5D-01, -2.1D-06, 5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531488 1 Zn dxz 31 -0.664525 1 Zn dxy
50 0.182712 1 Zn dxz 49 -0.079280 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517285D-01
MO Center= -7.5D-01, 2.2D-06, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157659 1 Zn dyz 33 -0.605705 1 Zn dyy
35 0.605606 1 Zn dzz 52 0.133688 1 Zn dyz
51 -0.069941 1 Zn dyy 53 0.069944 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517271D-01
MO Center= -7.5D-01, -5.9D-07, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211150 1 Zn dyz 35 -0.582396 1 Zn dzz
33 0.575132 1 Zn dyy 52 0.139785 1 Zn dyz
51 0.067635 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515948D-01
MO Center= -7.5D-01, 2.6D-06, 5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532756 1 Zn dxy 32 0.665079 1 Zn dxz
49 0.183956 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180777D-01
MO Center= 3.6D-01, 1.5D-06, 2.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660578 1 Zn dxx 124 -0.498145 2 S s
35 -0.342612 1 Zn dzz 33 -0.334511 1 Zn dyy
123 0.265683 2 S s 125 -0.237267 2 S s
122 0.156207 2 S s 121 -0.073861 2 S s
48 0.070927 1 Zn dxx 151 -0.054047 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955987D-01
MO Center= 6.5D-01, 2.1D-06, 1.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405520 2 S px 4 0.355556 1 Zn s
125 0.202985 2 S s 136 0.197302 2 S px
124 0.182851 2 S s 3 0.178572 1 Zn s
129 -0.140758 2 S px 142 0.124450 2 S px
123 -0.097349 2 S s 6 -0.081511 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231380D-01
MO Center= 1.3D+00, 2.3D-05, 3.7D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279198 2 S pz
138 0.254083 2 S pz 140 -0.231613 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121144 2 S py 137 -0.110246 2 S py
128 -0.091123 2 S pz 17 0.081256 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552873D-01
MO Center= -6.6D-01, 1.4D-04, 5.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351130 2 S px 4 0.331626 1 Zn s
15 0.204343 1 Zn px 142 -0.187551 2 S px
18 0.177862 1 Zn px 136 -0.164903 2 S px
30 -0.139875 1 Zn dxx 3 0.133250 1 Zn s
129 0.114353 2 S px 24 0.106454 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449215D-01
MO Center= 1.1D+00, -1.4D-04, 7.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441062 2 S py 143 0.361412 2 S py
137 0.208013 2 S py 141 0.191376 2 S pz
144 0.156821 2 S pz 130 -0.150749 2 S py
16 0.113884 1 Zn py 31 -0.105201 1 Zn dxy
19 0.098317 1 Zn py 138 0.090260 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117919D-01
MO Center= -7.8D-01, -6.4D-06, 5.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489728 1 Zn pz 17 0.351067 1 Zn pz
20 0.294376 1 Zn pz 25 -0.212507 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152423 1 Zn py 19 -0.127642 1 Zn py
138 -0.083883 2 S pz 153 -0.083110 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079455D-01
MO Center= -6.0D-01, -1.5D-05, 4.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522439 1 Zn py 16 0.331293 1 Zn py
19 0.277256 1 Zn py 143 -0.266567 2 S py
140 -0.238044 2 S py 26 0.226702 1 Zn pz
17 0.143680 1 Zn pz 20 0.120396 1 Zn pz
144 -0.115667 2 S pz 141 -0.103292 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362805D-01
MO Center= 1.2D-01, -5.5D-05, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130806 1 Zn s 24 1.075204 1 Zn px
132 -0.843806 2 S s 8 0.408711 1 Zn s
125 -0.393512 2 S s 27 0.377502 1 Zn px
133 0.258158 2 S px 124 -0.239457 2 S s
142 0.149048 2 S px 139 0.120720 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232755D-01
MO Center= -2.2D+00, 4.6D-06, 8.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859430 1 Zn s 132 0.690497 2 S s
4 0.602938 1 Zn s 24 -0.584994 1 Zn px
142 -0.285831 2 S px 5 0.260114 1 Zn s
27 -0.242493 1 Zn px 133 -0.214613 2 S px
30 -0.171929 1 Zn dxx 125 0.152577 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592312D-02
MO Center= -4.0D-01, 5.1D-05, 4.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937253 1 Zn pz 28 -0.403357 1 Zn py
17 -0.240656 1 Zn pz 26 -0.207148 1 Zn pz
135 0.198699 2 S pz 20 -0.195983 1 Zn pz
56 -0.138800 1 Zn dxz 16 0.103349 1 Zn py
25 0.089239 1 Zn py 134 -0.084652 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560979D-02
MO Center= -1.7D-01, -5.2D-06, 3.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838275 1 Zn py 29 0.359728 1 Zn pz
16 -0.279958 1 Zn py 134 0.280355 2 S py
19 -0.226855 1 Zn py 25 -0.135752 1 Zn py
55 -0.123531 1 Zn dxy 135 0.121256 2 S pz
17 -0.120390 1 Zn pz 20 -0.097641 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456381D-02
MO Center= 2.1D+00, -6.1D-05, -1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029512 1 Zn s 132 -2.667440 2 S s
24 1.794568 1 Zn px 142 0.957224 2 S px
133 -0.513474 2 S px 27 -0.327027 1 Zn px
8 -0.321414 1 Zn s 59 -0.291881 1 Zn dzz
54 -0.227385 1 Zn dxx 57 -0.223225 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880812D-02
MO Center= -7.0D-01, 1.9D-04, 4.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749554 2 S s 133 -2.304604 2 S px
24 -1.827808 1 Zn px 7 -1.640745 1 Zn s
27 1.121052 1 Zn px 59 -0.493394 1 Zn dzz
57 -0.401316 1 Zn dyy 8 -0.320665 1 Zn s
54 -0.276560 1 Zn dxx 51 -0.236445 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662773D-02
MO Center= 3.6D-01, 4.9D-05, 2.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862349 2 S py 143 -0.847328 2 S py
135 0.813424 2 S pz 28 -0.755891 1 Zn py
55 0.406435 1 Zn dxy 144 -0.370321 2 S pz
29 -0.329800 1 Zn pz 25 -0.321708 1 Zn py
140 -0.229443 2 S py 56 0.177307 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424901D-02
MO Center= 6.7D-01, -1.3D-04, 2.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030668 2 S pz 144 -0.993243 2 S pz
134 -0.885913 2 S py 29 -0.651464 1 Zn pz
26 -0.469259 1 Zn pz 143 0.433079 2 S py
56 0.365600 1 Zn dxz 28 0.284566 1 Zn py
25 0.204291 1 Zn py 17 0.187207 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179034D-02
MO Center= 3.9D-01, -8.2D-05, 2.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042625 2 S s 8 -2.159117 1 Zn s
24 -1.443556 1 Zn px 27 -1.006315 1 Zn px
142 -0.802769 2 S px 133 -0.735317 2 S px
59 -0.694896 1 Zn dzz 125 -0.677820 2 S s
58 0.652794 1 Zn dyz 54 -0.609003 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892195D-02
MO Center= -6.7D-01, -1.4D-05, 5.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210009 1 Zn dyz 57 -0.647305 1 Zn dyy
59 0.647049 1 Zn dzz 155 0.120980 2 S dyz
52 -0.108599 1 Zn dyz 40 -0.105121 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064680 2 S dyy
156 0.064729 2 S dzz 51 0.058038 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834410D-02
MO Center= -2.7D-01, -9.6D-06, 4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.866259 2 S s 8 -1.451160 1 Zn s
58 -1.112245 1 Zn dyz 57 -1.050239 1 Zn dyy
24 -0.905401 1 Zn px 7 0.732317 1 Zn s
54 -0.693079 1 Zn dxx 133 -0.631042 2 S px
125 -0.444496 2 S s 27 -0.425594 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439388D-02
MO Center= -1.2D+00, -9.8D-06, 6.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073195 1 Zn s 132 -6.892112 2 S s
133 3.367242 2 S px 8 -2.654247 1 Zn s
24 2.170840 1 Zn px 59 -1.301130 1 Zn dzz
57 -1.239265 1 Zn dyy 54 -1.189892 1 Zn dxx
125 0.984896 2 S s 27 0.588606 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546774D-02
MO Center= -6.0D-01, 6.5D-05, 5.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892706 1 Zn dxy 56 0.820885 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318680 2 S py 16 0.258684 1 Zn py
29 0.253306 1 Zn pz 144 -0.244929 2 S pz
152 -0.245129 2 S dxy 25 -0.237404 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024887D-02
MO Center= -7.0D-01, 3.3D-05, 5.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708679 1 Zn dxz 55 -0.740880 1 Zn dxy
29 0.706463 1 Zn pz 26 -0.541886 1 Zn pz
144 -0.404283 2 S pz 17 0.375965 1 Zn pz
135 -0.374505 2 S pz 28 -0.306468 1 Zn py
20 0.296551 1 Zn pz 153 -0.263312 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982029D-02
MO Center= -3.2D-01, -6.9D-05, 4.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127704 1 Zn py 26 0.923339 1 Zn pz
28 -0.895446 1 Zn py 55 0.853938 1 Zn dxy
16 -0.835073 1 Zn py 19 -0.672669 1 Zn py
29 -0.388683 1 Zn pz 56 0.370428 1 Zn dxz
17 -0.362343 1 Zn pz 134 -0.317604 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173895D-02
MO Center= -3.4D-01, 1.4D-05, 4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040920 1 Zn pz 56 1.089242 1 Zn dxz
25 -0.885693 1 Zn py 29 -0.820186 1 Zn pz
17 -0.781171 1 Zn pz 20 -0.630404 1 Zn pz
144 -0.495944 2 S pz 55 -0.472747 1 Zn dxy
28 0.355893 1 Zn py 16 0.339044 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811755D-02
MO Center= 4.0D-02, 2.1D-05, 3.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798763 2 S s 7 8.688081 1 Zn s
24 6.065606 1 Zn px 133 4.594425 2 S px
54 1.350349 1 Zn dxx 4 1.048064 1 Zn s
15 -1.023366 1 Zn px 18 -0.921636 1 Zn px
27 -0.840261 1 Zn px 5 0.716665 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212135D-01
MO Center= 1.1D+00, -3.6D-06, 8.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916821 1 Zn s 132 -5.258995 2 S s
24 4.205064 1 Zn px 125 -3.738698 2 S s
142 3.193436 2 S px 57 -2.584761 1 Zn dyy
59 -2.592169 1 Zn dzz 4 -1.559716 1 Zn s
5 -1.546057 1 Zn s 8 -1.160537 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756153D-01
MO Center= -1.1D+00, 1.1D-04, 6.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109234 1 Zn s 54 -6.368885 1 Zn dxx
132 4.715291 2 S s 57 -3.893983 1 Zn dyy
59 -3.909750 1 Zn dzz 24 -2.937833 1 Zn px
8 -2.567686 1 Zn s 142 -2.492079 2 S px
5 -2.075209 1 Zn s 125 2.040982 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862447D-01
MO Center= 1.4D+00, -1.4D-04, -4.2D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834667 2 S py 134 -2.269826 2 S py
144 1.231004 2 S pz 135 -0.985599 2 S pz
140 -0.983713 2 S py 28 0.509131 1 Zn py
141 -0.427193 2 S pz 29 0.221119 1 Zn pz
152 0.208356 2 S dxy 49 -0.184426 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110480D-01
MO Center= 1.5D+00, -1.2D-06, -6.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695412 2 S pz 135 -2.107873 2 S pz
143 -1.170635 2 S py 134 0.915559 2 S py
141 -0.909352 2 S pz 29 0.446607 1 Zn pz
140 0.394939 2 S py 153 0.327455 2 S dxz
28 -0.193951 1 Zn py 50 -0.154953 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220253D-01
MO Center= 4.5D-01, -3.2D-06, 2.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152792 1 Zn s 132 -8.168039 2 S s
133 4.232167 2 S px 24 3.926100 1 Zn px
57 -2.611812 1 Zn dyy 59 -2.593030 1 Zn dzz
142 -1.820501 2 S px 125 1.408342 2 S s
8 -1.193340 1 Zn s 139 0.914588 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766923D-01
MO Center= 1.3D+00, 3.7D-06, 2.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075420 2 S dyz 154 -0.574840 2 S dyy
156 0.574832 2 S dzz 58 -0.321485 1 Zn dyz
149 0.206301 2 S dyz 57 0.171901 1 Zn dyy
59 -0.171780 1 Zn dzz 148 -0.110278 2 S dyy
150 0.110271 2 S dzz 84 0.101055 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892452D-01
MO Center= 1.3D+00, -7.7D-06, 2.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.155852 2 S s 155 1.124772 2 S dyz
156 -0.871213 2 S dzz 124 -0.540572 2 S s
132 -0.456233 2 S s 151 -0.412764 2 S dxx
54 -0.380699 1 Zn dxx 58 -0.323593 1 Zn dyz
24 -0.304937 1 Zn px 149 0.211260 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999353D-01
MO Center= 1.2D+00, 1.8D-05, 5.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417647 2 S s 132 -2.699555 2 S s
124 -2.189426 2 S s 7 2.149445 1 Zn s
151 -1.874850 2 S dxx 54 -1.842778 1 Zn dxx
154 -1.449189 2 S dyy 156 -1.221704 2 S dzz
24 -0.980039 1 Zn px 59 -0.808104 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203310D-01
MO Center= 7.9D-01, 2.5D-05, 1.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611273 1 Zn dxy 152 1.316100 2 S dxy
143 -1.086946 2 S py 49 -0.846268 1 Zn dxy
56 0.699029 1 Zn dxz 153 0.570976 2 S dxz
144 -0.471504 2 S pz 31 0.443534 1 Zn dxy
50 -0.367148 1 Zn dxz 146 0.266964 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314873D-01
MO Center= 7.7D-01, 4.6D-06, 1.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677704 1 Zn dxz 144 -1.267449 2 S pz
153 1.273225 2 S dxz 50 -0.877265 1 Zn dxz
55 -0.727857 1 Zn dxy 143 0.549922 2 S py
152 -0.552376 2 S dxy 32 0.454898 1 Zn dxz
49 0.380587 1 Zn dxy 135 0.335963 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827345D-01
MO Center= -1.4D-01, 8.0D-07, 3.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914598 2 S s 7 -2.868516 1 Zn s
4 2.602156 1 Zn s 5 2.457344 1 Zn s
57 2.188359 1 Zn dyy 142 -2.082193 2 S px
52 -1.563903 1 Zn dyz 59 1.360923 1 Zn dzz
24 -1.331325 1 Zn px 124 -1.195510 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899127D-01
MO Center= -7.6D-01, 3.1D-06, 5.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876122 1 Zn dyz 58 -1.070679 1 Zn dyz
51 -1.002967 1 Zn dyy 53 1.002888 1 Zn dzz
34 -0.960246 1 Zn dyz 57 0.572503 1 Zn dyy
59 -0.572211 1 Zn dzz 33 0.513275 1 Zn dyy
35 -0.513372 1 Zn dzz 40 0.489101 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, 4.8D-06, 3.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.937950 2 S s 7 -3.534572 1 Zn s
4 3.211656 1 Zn s 5 2.905166 1 Zn s
142 -2.592453 2 S px 59 2.480163 1 Zn dzz
57 1.808251 1 Zn dyy 24 -1.616651 1 Zn px
124 -1.467318 2 S s 132 1.470366 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623604D-01
MO Center= -4.3D-01, -1.1D-05, 4.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551948 1 Zn dxy 55 -1.355374 1 Zn dxy
31 -1.234712 1 Zn dxy 50 1.107134 1 Zn dxz
152 0.779054 2 S dxy 37 0.631609 1 Zn dxy
56 -0.588009 1 Zn dxz 32 -0.535665 1 Zn dxz
153 0.337988 2 S dxz 134 0.315266 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.010000 -0.000004 0.000002 0.000003
2 S 2.713590 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 1576.8 date: Thu Nov 4 12:44:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834000635
One electron energy = -3252.126692035703
Coulomb energy = 1055.416149956773
Exchange-Corr. energy = -96.586554818901
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975911
Total iterative time = 50.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, 2.9D-06, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, -1.2D-07, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892462 1 Zn pz 13 -0.387246 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022582D+00
MO Center= 9.2D-01, 2.8D-06, -1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590723 2 S s 30 0.385742 1 Zn dxx
123 -0.327631 2 S s 125 0.249989 2 S s
33 -0.188166 1 Zn dyy 35 -0.188302 1 Zn dzz
122 -0.184577 2 S s 121 0.089911 2 S s
151 0.071794 2 S dxx 154 0.059606 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, -4.8D-07, -5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532894 1 Zn dxy 32 0.665127 1 Zn dxz
49 0.181569 1 Zn dxy 50 0.078783 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, 2.0D-06, -5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533308 1 Zn dxz 31 -0.665317 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078407 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516921D-01
MO Center= -7.5D-01, 2.8D-07, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222588 1 Zn dyz 33 0.596195 1 Zn dyy
35 -0.546855 1 Zn dzz 52 0.141833 1 Zn dyz
51 0.070118 1 Zn dyy 53 -0.062487 1 Zn dzz
30 -0.047591 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516529D-01
MO Center= -7.5D-01, -1.8D-06, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144809 1 Zn dyz 33 -0.612253 1 Zn dyy
35 0.612219 1 Zn dzz 52 0.132712 1 Zn dyz
51 -0.070983 1 Zn dyy 53 0.070964 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393258D-01
MO Center= -3.6D-01, 7.2D-07, -4.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874346 1 Zn dxx 35 -0.475898 1 Zn dzz
33 -0.412962 1 Zn dyy 124 -0.284252 2 S s
123 0.154566 2 S s 125 -0.122536 2 S s
48 0.100442 1 Zn dxx 122 0.088043 2 S s
34 0.067293 1 Zn dyz 53 -0.062909 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146273D-01
MO Center= 8.3D-01, 3.5D-07, -1.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453771 2 S px 4 0.323076 1 Zn s
136 0.224690 2 S px 125 0.177751 2 S s
124 0.163140 2 S s 3 0.161659 1 Zn s
129 -0.157272 2 S px 142 0.121586 2 S px
35 -0.090636 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847989D-01
MO Center= 1.3D+00, 4.3D-06, -3.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564559 2 S py 137 0.274083 2 S py
141 0.244967 2 S pz 143 0.241544 2 S py
130 -0.185509 2 S py 31 -0.145498 1 Zn dxy
138 0.118926 2 S pz 144 0.104808 2 S pz
127 -0.095158 2 S py 131 -0.080493 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449319D-01
MO Center= 1.3D+00, -2.1D-06, -3.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256432 2 S pz 140 -0.238098 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115176 2 S py 143 -0.111269 2 S py
128 -0.093161 2 S pz 130 0.078267 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577134D-01
MO Center= -8.7D-01, -1.1D-05, -5.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408268 1 Zn s 139 -0.313900 2 S px
15 0.189304 1 Zn px 142 -0.183200 2 S px
18 0.162480 1 Zn px 30 -0.156051 1 Zn dxx
136 -0.153771 2 S px 3 0.149539 1 Zn s
129 0.103115 2 S px 51 -0.091238 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191093D-01
MO Center= -8.1D-01, 1.0D-05, -5.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470585 1 Zn py 16 0.361555 1 Zn py
19 0.301616 1 Zn py 26 0.204196 1 Zn pz
140 -0.158740 2 S py 17 0.156776 1 Zn pz
143 -0.144340 2 S py 20 0.130996 1 Zn pz
152 -0.101724 2 S dxy 137 -0.078996 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136606D-01
MO Center= -8.3D-01, -1.8D-05, -5.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494918 1 Zn pz 17 0.347714 1 Zn pz
20 0.290307 1 Zn pz 25 -0.214751 1 Zn py
141 -0.168396 2 S pz 144 -0.156664 2 S pz
16 -0.150984 1 Zn py 19 -0.125853 1 Zn py
56 -0.088660 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356025D-01
MO Center= -7.6D-01, 4.4D-06, -5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146437 2 S s 24 1.116811 1 Zn px
7 1.093814 1 Zn s 27 0.437775 1 Zn px
125 -0.381607 2 S s 133 0.334369 2 S px
142 0.258641 2 S px 124 -0.233712 2 S s
8 0.225659 1 Zn s 54 -0.201258 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200195D-01
MO Center= -1.3D+00, 9.6D-05, -6.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167717 1 Zn s 4 0.453151 1 Zn s
132 0.208389 2 S s 24 -0.205503 1 Zn px
133 -0.141907 2 S px 5 0.139415 1 Zn s
142 -0.137124 2 S px 48 -0.111792 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107174 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826943D-02
MO Center= -2.5D-01, -1.2D-05, -4.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915319 1 Zn py 29 0.396990 1 Zn pz
134 0.294225 2 S py 25 -0.248594 1 Zn py
16 -0.216570 1 Zn py 19 -0.176988 1 Zn py
55 -0.160311 1 Zn dxy 135 0.127646 2 S pz
26 -0.107816 1 Zn pz 152 0.106210 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443323D-02
MO Center= -2.8D-01, -7.0D-05, -4.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923977 1 Zn pz 28 -0.400784 1 Zn py
135 0.272047 2 S pz 26 -0.248774 1 Zn pz
17 -0.222062 1 Zn pz 20 -0.181623 1 Zn pz
56 -0.135491 1 Zn dxz 134 -0.117963 2 S py
25 0.107910 1 Zn py 16 0.096358 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736424D-02
MO Center= 1.5D+00, 1.1D-04, 2.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524493 1 Zn s 132 -2.075554 2 S s
24 1.638277 1 Zn px 142 0.838395 2 S px
27 -0.720463 1 Zn px 8 -0.349250 1 Zn s
133 -0.307497 2 S px 54 -0.262997 1 Zn dxx
15 0.148189 1 Zn px 57 -0.144553 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262454D-02
MO Center= -4.0D-01, 3.3D-05, -4.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144136 2 S px 27 -1.148679 1 Zn px
132 -1.068015 2 S s 24 0.977096 1 Zn px
59 0.608332 1 Zn dzz 57 0.598013 1 Zn dyy
54 0.413185 1 Zn dxx 8 0.350331 1 Zn s
142 -0.340921 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865961D-02
MO Center= 4.9D-01, -1.0D-04, -2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009828 2 S py 143 -1.034833 2 S py
135 0.872277 2 S pz 28 -0.636603 1 Zn py
25 -0.490448 1 Zn py 55 0.485078 1 Zn dxy
144 -0.449122 2 S pz 29 -0.276305 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210519 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468506D-02
MO Center= 5.0D-01, -2.2D-05, -2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009236 2 S pz 144 -1.034825 2 S pz
134 -0.872027 2 S py 29 -0.662206 1 Zn pz
56 0.480553 1 Zn dxz 143 0.449125 2 S py
26 -0.440392 1 Zn pz 28 0.287389 1 Zn py
55 -0.208571 1 Zn dxy 17 0.192018 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372328D-02
MO Center= -6.4D-01, 1.9D-06, -5.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197081 1 Zn dyz 57 -0.641705 1 Zn dyy
59 0.641586 1 Zn dzz 155 0.153140 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098737 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078488 1 Zn dyz 51 0.055996 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341769D-02
MO Center= -6.4D-01, 1.6D-06, -5.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277479 1 Zn dyz 7 -0.820993 1 Zn s
57 0.663120 1 Zn dyy 59 -0.528510 1 Zn dzz
132 0.418621 2 S s 133 -0.191681 2 S px
8 0.181510 1 Zn s 155 0.166856 2 S dyz
24 -0.124588 1 Zn px 52 -0.110516 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284955D-02
MO Center= -8.0D-03, -1.0D-06, -3.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844442 1 Zn s 8 -3.540352 1 Zn s
132 1.588354 2 S s 54 -1.479226 1 Zn dxx
59 -1.306502 1 Zn dzz 57 -1.270209 1 Zn dyy
133 0.866173 2 S px 142 -0.814482 2 S px
27 -0.542794 1 Zn px 48 -0.527514 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164812D-02
MO Center= -4.8D-02, -9.2D-06, -3.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256478 1 Zn s 132 -9.346585 2 S s
133 3.650410 2 S px 24 3.021163 1 Zn px
125 1.600472 2 S s 8 -0.911406 1 Zn s
27 0.881331 1 Zn px 59 -0.647684 1 Zn dzz
57 -0.559649 1 Zn dyy 54 -0.453966 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.781981D-03
MO Center= -5.7D-01, 1.8D-05, -4.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661409 1 Zn dxy 28 0.738696 1 Zn py
56 0.720821 1 Zn dxz 134 -0.558611 2 S py
25 -0.420019 1 Zn py 29 0.320488 1 Zn pz
152 -0.314173 2 S dxy 16 0.298539 1 Zn py
143 -0.275309 2 S py 135 -0.242355 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003269D-02
MO Center= -5.8D-01, -7.5D-06, -4.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721498 1 Zn dxz 55 -0.746889 1 Zn dxy
29 0.710080 1 Zn pz 135 -0.515719 2 S pz
26 -0.406214 1 Zn pz 144 -0.335810 2 S pz
17 0.317464 1 Zn pz 28 -0.308081 1 Zn py
153 -0.275796 2 S dxz 20 0.252998 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105178D-02
MO Center= -3.7D-01, -1.4D-05, -4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071160 1 Zn pz 56 1.015464 1 Zn dxz
25 -0.897711 1 Zn py 29 -0.829922 1 Zn pz
17 -0.805996 1 Zn pz 20 -0.649653 1 Zn pz
144 -0.487293 2 S pz 55 -0.440160 1 Zn dxy
28 0.359699 1 Zn py 16 0.349388 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146015D-02
MO Center= -4.0D-01, 5.6D-06, -4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059166 1 Zn py 55 0.990705 1 Zn dxy
26 0.892504 1 Zn pz 28 -0.838254 1 Zn py
16 -0.805298 1 Zn py 19 -0.649141 1 Zn py
143 -0.512802 2 S py 56 0.429375 1 Zn dxz
29 -0.363343 1 Zn pz 17 -0.349000 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.553990D-02
MO Center= -6.1D-02, -1.7D-06, -3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376725 2 S s 7 7.927365 1 Zn s
24 5.810187 1 Zn px 133 4.386220 2 S px
54 1.289393 1 Zn dxx 4 1.049018 1 Zn s
15 -0.999350 1 Zn px 18 -0.896984 1 Zn px
27 -0.821759 1 Zn px 5 0.708357 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152329D-01
MO Center= 8.4D-01, -5.1D-06, -1.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526242 1 Zn s 132 -6.436882 2 S s
24 4.989198 1 Zn px 125 -4.008408 2 S s
142 3.169497 2 S px 59 -2.399080 1 Zn dzz
57 -2.371507 1 Zn dyy 5 -1.353486 1 Zn s
4 -1.340579 1 Zn s 8 -1.063260 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702129D-01
MO Center= -1.1D+00, 3.7D-06, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439706 1 Zn s 54 -6.197333 1 Zn dxx
132 4.442640 2 S s 57 -3.932880 1 Zn dyy
59 -3.937968 1 Zn dzz 24 -2.722971 1 Zn px
8 -2.591334 1 Zn s 142 -2.200404 2 S px
5 -2.025294 1 Zn s 125 1.682328 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043319D-01
MO Center= 1.5D+00, 1.2D-06, 3.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519342 2 S py 134 -2.023536 2 S py
144 1.093134 2 S pz 135 -0.878008 2 S pz
140 -0.820323 2 S py 152 0.464959 2 S dxy
28 0.416472 1 Zn py 141 -0.355936 2 S pz
55 0.220490 1 Zn dxy 153 0.201748 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132524D-01
MO Center= 1.5D+00, 4.9D-06, 6.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616032 2 S pz 135 -2.067523 2 S pz
143 -1.135106 2 S py 134 0.897104 2 S py
141 -0.869801 2 S pz 29 0.428600 1 Zn pz
153 0.398447 2 S dxz 140 0.377409 2 S py
28 -0.185972 1 Zn py 152 -0.172882 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173756D-01
MO Center= 5.3D-01, 1.9D-06, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053429 1 Zn s 132 -8.095900 2 S s
133 4.220879 2 S px 24 3.751541 1 Zn px
57 -2.591094 1 Zn dyy 59 -2.545290 1 Zn dzz
142 -1.869398 2 S px 125 1.609201 2 S s
8 -1.179910 1 Zn s 139 0.882818 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407022D-01
MO Center= 1.3D+00, -1.5D-05, -3.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122454 2 S dyz 156 -0.574590 2 S dzz
7 -0.506392 1 Zn s 133 -0.469109 2 S px
154 0.469626 2 S dyy 142 0.464159 2 S px
125 0.390475 2 S s 58 -0.383807 1 Zn dyz
24 -0.324013 1 Zn px 4 -0.234275 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417580D-01
MO Center= 1.3D+00, -1.4D-05, -3.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057541 2 S dyz 154 -0.568163 2 S dyy
156 0.568455 2 S dzz 58 -0.359596 1 Zn dyz
149 0.222170 2 S dyz 57 0.193368 1 Zn dyy
59 -0.193129 1 Zn dzz 148 -0.119362 2 S dyy
150 0.119418 2 S dzz 84 0.095081 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001843D-01
MO Center= 1.2D+00, 1.1D-04, -4.7D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960753 2 S s 132 -2.401744 2 S s
124 -2.085205 2 S s 7 1.831423 1 Zn s
151 -1.818004 2 S dxx 54 -1.807030 1 Zn dxx
154 -1.292102 2 S dyy 156 -1.171972 2 S dzz
24 -1.107402 1 Zn px 59 -0.793447 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045617D-01
MO Center= 8.2D-01, -1.0D-04, -1.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675179 1 Zn dxy 143 -1.525800 2 S py
152 1.242545 2 S dxy 49 -0.750805 1 Zn dxy
56 0.726875 1 Zn dxz 144 -0.662071 2 S pz
153 0.539152 2 S dxz 134 0.514921 2 S py
31 0.389120 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191805D-01
MO Center= 8.1D-01, -2.6D-07, -1.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652625 1 Zn dxz 144 -1.396112 2 S pz
153 1.258190 2 S dxz 50 -0.824469 1 Zn dxz
55 -0.717108 1 Zn dxy 143 0.605792 2 S py
152 -0.545953 2 S dxy 135 0.433400 2 S pz
32 0.428266 1 Zn dxz 49 0.357753 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885401D-01
MO Center= 6.9D-01, -3.8D-06, -1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.566005 2 S s 7 -3.747876 1 Zn s
4 3.526145 1 Zn s 142 -3.290834 2 S px
5 3.145783 1 Zn s 57 2.425245 1 Zn dyy
59 2.122749 1 Zn dzz 24 -2.022477 1 Zn px
124 -1.928551 2 S s 132 1.711082 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894582D-01
MO Center= -7.6D-01, -3.2D-07, -5.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878698 1 Zn dyz 58 -1.071705 1 Zn dyz
51 -1.001259 1 Zn dyy 53 1.000794 1 Zn dzz
34 -0.961701 1 Zn dyz 57 0.572096 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512113 1 Zn dyy
35 -0.512732 1 Zn dzz 40 0.488775 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896598D-01
MO Center= -6.4D-01, -5.4D-07, -5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.360705 2 S s 52 1.917883 1 Zn dyz
59 1.140130 1 Zn dzz 58 -1.095808 1 Zn dyz
7 -1.060158 1 Zn s 53 -1.032448 1 Zn dzz
4 0.987815 1 Zn s 34 -0.981886 1 Zn dyz
142 -0.985501 2 S px 5 0.878244 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, 5.6D-06, -4.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580569 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240518 1 Zn dxy 50 1.119749 1 Zn dxz
152 0.707127 2 S dxy 37 0.632678 1 Zn dxy
56 -0.617837 1 Zn dxz 32 -0.538280 1 Zn dxz
134 0.386569 2 S py 153 0.306834 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, -3.4D-07, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974036 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025673 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, 9.5D-07, -5.3D-03, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386816 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832133D-01
MO Center= 1.7D-01, -7.1D-08, -3.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690969 1 Zn dxx 124 0.444070 2 S s
33 -0.356514 1 Zn dyy 35 -0.337659 1 Zn dzz
123 -0.239942 2 S s 125 0.205671 2 S s
122 -0.140087 2 S s 48 0.088224 1 Zn dxx
121 0.066381 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522766D-01
MO Center= -7.5D-01, 2.1D-06, -5.3D-03, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531488 1 Zn dxz 31 -0.664525 1 Zn dxy
50 0.182712 1 Zn dxz 49 -0.079280 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517285D-01
MO Center= -7.5D-01, -2.2D-06, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157659 1 Zn dyz 33 -0.605705 1 Zn dyy
35 0.605606 1 Zn dzz 52 0.133688 1 Zn dyz
51 -0.069941 1 Zn dyy 53 0.069944 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517271D-01
MO Center= -7.5D-01, 5.9D-07, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211150 1 Zn dyz 35 -0.582396 1 Zn dzz
33 0.575132 1 Zn dyy 52 0.139785 1 Zn dyz
51 0.067635 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515948D-01
MO Center= -7.5D-01, -2.6D-06, -5.3D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532756 1 Zn dxy 32 0.665079 1 Zn dxz
49 0.183956 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180777D-01
MO Center= 3.6D-01, -1.5D-06, -2.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660578 1 Zn dxx 124 -0.498145 2 S s
35 -0.342612 1 Zn dzz 33 -0.334511 1 Zn dyy
123 0.265683 2 S s 125 -0.237267 2 S s
122 0.156207 2 S s 121 -0.073861 2 S s
48 0.070927 1 Zn dxx 151 -0.054047 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955987D-01
MO Center= 6.5D-01, -2.1D-06, -1.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405520 2 S px 4 0.355556 1 Zn s
125 0.202985 2 S s 136 0.197302 2 S px
124 0.182851 2 S s 3 0.178572 1 Zn s
129 -0.140758 2 S px 142 0.124450 2 S px
123 -0.097349 2 S s 6 -0.081511 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231380D-01
MO Center= 1.3D+00, -2.3D-05, -3.7D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279198 2 S pz
138 0.254083 2 S pz 140 -0.231613 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121144 2 S py 137 -0.110246 2 S py
128 -0.091123 2 S pz 17 0.081256 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552873D-01
MO Center= -6.6D-01, -1.4D-04, -5.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351130 2 S px 4 0.331626 1 Zn s
15 0.204343 1 Zn px 142 -0.187551 2 S px
18 0.177862 1 Zn px 136 -0.164903 2 S px
30 -0.139875 1 Zn dxx 3 0.133250 1 Zn s
129 0.114353 2 S px 24 0.106454 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449215D-01
MO Center= 1.1D+00, 1.4D-04, -7.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441062 2 S py 143 0.361412 2 S py
137 0.208013 2 S py 141 0.191376 2 S pz
144 0.156821 2 S pz 130 -0.150749 2 S py
16 0.113884 1 Zn py 31 -0.105201 1 Zn dxy
19 0.098317 1 Zn py 138 0.090260 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117919D-01
MO Center= -7.8D-01, 6.4D-06, -5.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489728 1 Zn pz 17 0.351067 1 Zn pz
20 0.294376 1 Zn pz 25 -0.212507 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152423 1 Zn py 19 -0.127642 1 Zn py
138 -0.083883 2 S pz 153 -0.083110 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079455D-01
MO Center= -6.0D-01, 1.5D-05, -4.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522439 1 Zn py 16 0.331293 1 Zn py
19 0.277256 1 Zn py 143 -0.266567 2 S py
140 -0.238044 2 S py 26 0.226702 1 Zn pz
17 0.143680 1 Zn pz 20 0.120396 1 Zn pz
144 -0.115667 2 S pz 141 -0.103292 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362805D-01
MO Center= 1.2D-01, 5.5D-05, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130806 1 Zn s 24 1.075204 1 Zn px
132 -0.843806 2 S s 8 0.408711 1 Zn s
125 -0.393512 2 S s 27 0.377502 1 Zn px
133 0.258158 2 S px 124 -0.239457 2 S s
142 0.149048 2 S px 139 0.120720 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232755D-01
MO Center= -2.2D+00, -4.6D-06, -8.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859430 1 Zn s 132 0.690497 2 S s
4 0.602938 1 Zn s 24 -0.584994 1 Zn px
142 -0.285831 2 S px 5 0.260114 1 Zn s
27 -0.242493 1 Zn px 133 -0.214613 2 S px
30 -0.171929 1 Zn dxx 125 0.152577 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592312D-02
MO Center= -4.0D-01, -5.1D-05, -4.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937253 1 Zn pz 28 -0.403357 1 Zn py
17 -0.240656 1 Zn pz 26 -0.207148 1 Zn pz
135 0.198699 2 S pz 20 -0.195983 1 Zn pz
56 -0.138800 1 Zn dxz 16 0.103349 1 Zn py
25 0.089239 1 Zn py 134 -0.084652 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560979D-02
MO Center= -1.7D-01, 5.2D-06, -3.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838275 1 Zn py 29 0.359728 1 Zn pz
16 -0.279958 1 Zn py 134 0.280355 2 S py
19 -0.226855 1 Zn py 25 -0.135752 1 Zn py
55 -0.123531 1 Zn dxy 135 0.121256 2 S pz
17 -0.120390 1 Zn pz 20 -0.097641 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456381D-02
MO Center= 2.1D+00, 6.1D-05, 1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029512 1 Zn s 132 -2.667440 2 S s
24 1.794568 1 Zn px 142 0.957224 2 S px
133 -0.513474 2 S px 27 -0.327027 1 Zn px
8 -0.321414 1 Zn s 59 -0.291881 1 Zn dzz
54 -0.227385 1 Zn dxx 57 -0.223225 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880812D-02
MO Center= -7.0D-01, -1.9D-04, -4.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749554 2 S s 133 -2.304604 2 S px
24 -1.827808 1 Zn px 7 -1.640745 1 Zn s
27 1.121052 1 Zn px 59 -0.493394 1 Zn dzz
57 -0.401316 1 Zn dyy 8 -0.320665 1 Zn s
54 -0.276560 1 Zn dxx 51 -0.236445 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662773D-02
MO Center= 3.6D-01, -4.9D-05, -2.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862349 2 S py 143 -0.847328 2 S py
135 0.813424 2 S pz 28 -0.755891 1 Zn py
55 0.406435 1 Zn dxy 144 -0.370321 2 S pz
29 -0.329800 1 Zn pz 25 -0.321708 1 Zn py
140 -0.229443 2 S py 56 0.177307 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424901D-02
MO Center= 6.7D-01, 1.3D-04, -2.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030668 2 S pz 144 -0.993243 2 S pz
134 -0.885913 2 S py 29 -0.651464 1 Zn pz
26 -0.469259 1 Zn pz 143 0.433079 2 S py
56 0.365600 1 Zn dxz 28 0.284566 1 Zn py
25 0.204291 1 Zn py 17 0.187207 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179034D-02
MO Center= 3.9D-01, 8.2D-05, -2.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042625 2 S s 8 -2.159117 1 Zn s
24 -1.443556 1 Zn px 27 -1.006315 1 Zn px
142 -0.802769 2 S px 133 -0.735317 2 S px
59 -0.694896 1 Zn dzz 125 -0.677820 2 S s
58 0.652794 1 Zn dyz 54 -0.609003 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892195D-02
MO Center= -6.7D-01, 1.4D-05, -5.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210009 1 Zn dyz 57 -0.647305 1 Zn dyy
59 0.647049 1 Zn dzz 155 0.120980 2 S dyz
52 -0.108599 1 Zn dyz 40 -0.105121 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064680 2 S dyy
156 0.064729 2 S dzz 51 0.058038 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834410D-02
MO Center= -2.7D-01, 9.6D-06, -4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.866259 2 S s 8 -1.451160 1 Zn s
58 -1.112245 1 Zn dyz 57 -1.050239 1 Zn dyy
24 -0.905401 1 Zn px 7 0.732317 1 Zn s
54 -0.693079 1 Zn dxx 133 -0.631042 2 S px
125 -0.444496 2 S s 27 -0.425594 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439388D-02
MO Center= -1.2D+00, 9.8D-06, -6.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073195 1 Zn s 132 -6.892112 2 S s
133 3.367242 2 S px 8 -2.654247 1 Zn s
24 2.170840 1 Zn px 59 -1.301130 1 Zn dzz
57 -1.239265 1 Zn dyy 54 -1.189892 1 Zn dxx
125 0.984896 2 S s 27 0.588606 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546774D-02
MO Center= -6.0D-01, -6.5D-05, -5.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892706 1 Zn dxy 56 0.820885 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318680 2 S py 16 0.258684 1 Zn py
29 0.253306 1 Zn pz 144 -0.244929 2 S pz
152 -0.245129 2 S dxy 25 -0.237404 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024887D-02
MO Center= -7.0D-01, -3.3D-05, -5.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708679 1 Zn dxz 55 -0.740880 1 Zn dxy
29 0.706463 1 Zn pz 26 -0.541886 1 Zn pz
144 -0.404283 2 S pz 17 0.375965 1 Zn pz
135 -0.374505 2 S pz 28 -0.306468 1 Zn py
20 0.296551 1 Zn pz 153 -0.263312 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982029D-02
MO Center= -3.2D-01, 6.9D-05, -4.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127704 1 Zn py 26 0.923339 1 Zn pz
28 -0.895446 1 Zn py 55 0.853938 1 Zn dxy
16 -0.835073 1 Zn py 19 -0.672669 1 Zn py
29 -0.388683 1 Zn pz 56 0.370428 1 Zn dxz
17 -0.362343 1 Zn pz 134 -0.317604 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173895D-02
MO Center= -3.4D-01, -1.4D-05, -4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040920 1 Zn pz 56 1.089242 1 Zn dxz
25 -0.885693 1 Zn py 29 -0.820186 1 Zn pz
17 -0.781171 1 Zn pz 20 -0.630404 1 Zn pz
144 -0.495944 2 S pz 55 -0.472747 1 Zn dxy
28 0.355893 1 Zn py 16 0.339044 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811755D-02
MO Center= 4.0D-02, -2.1D-05, -3.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798763 2 S s 7 8.688081 1 Zn s
24 6.065606 1 Zn px 133 4.594425 2 S px
54 1.350349 1 Zn dxx 4 1.048064 1 Zn s
15 -1.023366 1 Zn px 18 -0.921636 1 Zn px
27 -0.840261 1 Zn px 5 0.716665 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212135D-01
MO Center= 1.1D+00, 3.6D-06, -8.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916821 1 Zn s 132 -5.258995 2 S s
24 4.205064 1 Zn px 125 -3.738698 2 S s
142 3.193436 2 S px 57 -2.584761 1 Zn dyy
59 -2.592169 1 Zn dzz 4 -1.559716 1 Zn s
5 -1.546057 1 Zn s 8 -1.160537 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756153D-01
MO Center= -1.1D+00, -1.1D-04, -6.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109234 1 Zn s 54 -6.368885 1 Zn dxx
132 4.715291 2 S s 57 -3.893983 1 Zn dyy
59 -3.909750 1 Zn dzz 24 -2.937833 1 Zn px
8 -2.567686 1 Zn s 142 -2.492079 2 S px
5 -2.075209 1 Zn s 125 2.040982 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862447D-01
MO Center= 1.4D+00, 1.4D-04, 4.2D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834667 2 S py 134 -2.269826 2 S py
144 1.231004 2 S pz 135 -0.985599 2 S pz
140 -0.983713 2 S py 28 0.509131 1 Zn py
141 -0.427193 2 S pz 29 0.221119 1 Zn pz
152 0.208356 2 S dxy 49 -0.184426 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110480D-01
MO Center= 1.5D+00, 1.2D-06, 6.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695412 2 S pz 135 -2.107873 2 S pz
143 -1.170635 2 S py 134 0.915559 2 S py
141 -0.909352 2 S pz 29 0.446607 1 Zn pz
140 0.394939 2 S py 153 0.327455 2 S dxz
28 -0.193951 1 Zn py 50 -0.154953 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220253D-01
MO Center= 4.5D-01, 3.2D-06, -2.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152792 1 Zn s 132 -8.168039 2 S s
133 4.232167 2 S px 24 3.926100 1 Zn px
57 -2.611812 1 Zn dyy 59 -2.593030 1 Zn dzz
142 -1.820501 2 S px 125 1.408342 2 S s
8 -1.193340 1 Zn s 139 0.914588 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766923D-01
MO Center= 1.3D+00, -3.7D-06, -2.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075420 2 S dyz 154 -0.574840 2 S dyy
156 0.574832 2 S dzz 58 -0.321485 1 Zn dyz
149 0.206301 2 S dyz 57 0.171901 1 Zn dyy
59 -0.171780 1 Zn dzz 148 -0.110278 2 S dyy
150 0.110271 2 S dzz 84 0.101055 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892452D-01
MO Center= 1.3D+00, 7.7D-06, -2.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.155852 2 S s 155 1.124772 2 S dyz
156 -0.871213 2 S dzz 124 -0.540572 2 S s
132 -0.456233 2 S s 151 -0.412764 2 S dxx
54 -0.380699 1 Zn dxx 58 -0.323593 1 Zn dyz
24 -0.304937 1 Zn px 149 0.211260 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999353D-01
MO Center= 1.2D+00, -1.8D-05, -5.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417647 2 S s 132 -2.699555 2 S s
124 -2.189426 2 S s 7 2.149445 1 Zn s
151 -1.874850 2 S dxx 54 -1.842778 1 Zn dxx
154 -1.449189 2 S dyy 156 -1.221704 2 S dzz
24 -0.980039 1 Zn px 59 -0.808104 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203310D-01
MO Center= 7.9D-01, -2.5D-05, -1.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611273 1 Zn dxy 152 1.316100 2 S dxy
143 -1.086946 2 S py 49 -0.846268 1 Zn dxy
56 0.699029 1 Zn dxz 153 0.570976 2 S dxz
144 -0.471504 2 S pz 31 0.443534 1 Zn dxy
50 -0.367148 1 Zn dxz 146 0.266964 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314873D-01
MO Center= 7.7D-01, -4.6D-06, -1.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677704 1 Zn dxz 144 -1.267449 2 S pz
153 1.273225 2 S dxz 50 -0.877265 1 Zn dxz
55 -0.727857 1 Zn dxy 143 0.549922 2 S py
152 -0.552376 2 S dxy 32 0.454898 1 Zn dxz
49 0.380587 1 Zn dxy 135 0.335963 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827345D-01
MO Center= -1.4D-01, -8.0D-07, -3.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914598 2 S s 7 -2.868516 1 Zn s
4 2.602156 1 Zn s 5 2.457344 1 Zn s
57 2.188359 1 Zn dyy 142 -2.082193 2 S px
52 -1.563903 1 Zn dyz 59 1.360923 1 Zn dzz
24 -1.331325 1 Zn px 124 -1.195510 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899127D-01
MO Center= -7.6D-01, -3.1D-06, -5.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876122 1 Zn dyz 58 -1.070679 1 Zn dyz
51 -1.002967 1 Zn dyy 53 1.002888 1 Zn dzz
34 -0.960246 1 Zn dyz 57 0.572503 1 Zn dyy
59 -0.572211 1 Zn dzz 33 0.513275 1 Zn dyy
35 -0.513372 1 Zn dzz 40 0.489101 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, -4.8D-06, -3.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.937950 2 S s 7 -3.534572 1 Zn s
4 3.211656 1 Zn s 5 2.905166 1 Zn s
142 -2.592453 2 S px 59 2.480163 1 Zn dzz
57 1.808251 1 Zn dyy 24 -1.616651 1 Zn px
124 -1.467318 2 S s 132 1.470366 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623604D-01
MO Center= -4.3D-01, 1.1D-05, -4.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551948 1 Zn dxy 55 -1.355374 1 Zn dxy
31 -1.234712 1 Zn dxy 50 1.107134 1 Zn dxz
152 0.779054 2 S dxy 37 0.631609 1 Zn dxy
56 -0.588009 1 Zn dxz 32 -0.535665 1 Zn dxz
153 0.337988 2 S dxz 134 0.315266 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 -0.010000 -0.000004 -0.000002 -0.000003
2 S 2.713590 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 1653.7 date: Thu Nov 4 12:46:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260827885777
One electron energy = -3251.574186316858
Coulomb energy = 1055.142147406201
Exchange-Corr. energy = -96.585557135394
Nuclear repulsion energy = 115.756768160273
Numeric. integr. density = 44.999999978552
Total iterative time = 70.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761325D+00
MO Center= -7.5D-01, 5.0D-16, -2.8D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975005 1 Zn px 21 -0.036426 1 Zn px
18 -0.032370 1 Zn px 73 0.025083 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760219D+00
MO Center= -7.5D-01, -7.5D-16, 2.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892470 1 Zn pz 13 -0.387263 1 Zn py
23 -0.035298 1 Zn pz 20 -0.029054 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.021979D+00
MO Center= 9.3D-01, 8.1D-17, 2.5D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.591476 2 S s 30 0.383993 1 Zn dxx
123 -0.327983 2 S s 125 0.250277 2 S s
33 -0.187383 1 Zn dyy 35 -0.187526 1 Zn dzz
122 -0.184807 2 S s 121 0.090020 2 S s
151 0.071879 2 S dxx 154 0.059837 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.539012D-01
MO Center= -7.5D-01, 6.0D-17, 5.5D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.533004 1 Zn dxy 32 0.665206 1 Zn dxz
49 0.181498 1 Zn dxy 50 0.078756 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.522200D-01
MO Center= -7.5D-01, -2.9D-15, 5.0D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533420 1 Zn dxz 31 -0.665387 1 Zn dxy
50 0.180633 1 Zn dxz 49 -0.078381 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.515921D-01
MO Center= -7.5D-01, 7.0D-16, -1.9D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222647 1 Zn dyz 33 0.596148 1 Zn dyy
35 -0.546883 1 Zn dzz 52 0.141851 1 Zn dyz
51 0.070106 1 Zn dyy 53 -0.062508 1 Zn dzz
30 -0.047528 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.515534D-01
MO Center= -7.5D-01, 2.2D-16, 5.7D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144785 1 Zn dyz 33 -0.612277 1 Zn dyy
35 0.612244 1 Zn dzz 52 0.132721 1 Zn dyz
51 -0.070992 1 Zn dyy 53 0.070973 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393553D-01
MO Center= -3.7D-01, -1.6D-15, -3.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.875063 1 Zn dxx 35 -0.476199 1 Zn dzz
33 -0.413393 1 Zn dyy 124 -0.283154 2 S s
123 0.154020 2 S s 125 -0.122418 2 S s
48 0.100687 1 Zn dxx 122 0.087703 2 S s
34 0.067151 1 Zn dyz 53 -0.062824 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.142869D-01
MO Center= 8.4D-01, -4.5D-16, 5.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453727 2 S px 4 0.322627 1 Zn s
136 0.224477 2 S px 125 0.177006 2 S s
124 0.162662 2 S s 3 0.161198 1 Zn s
129 -0.157151 2 S px 142 0.121728 2 S px
35 -0.090295 1 Zn dzz 123 -0.086864 2 S s
Vector 22 Occ=1.000000D+00 E=-5.845704D-01
MO Center= 1.3D+00, 1.4D-15, 7.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564757 2 S py 137 0.274201 2 S py
141 0.245063 2 S pz 143 0.241839 2 S py
130 -0.185567 2 S py 31 -0.144252 1 Zn dxy
138 0.118982 2 S pz 144 0.104940 2 S pz
127 -0.095189 2 S py 131 -0.080522 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.446751D-01
MO Center= 1.3D+00, 2.3D-15, -6.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548947 2 S pz 138 0.265546 2 S pz
144 0.256779 2 S pz 140 -0.238202 2 S py
131 -0.180434 2 S pz 32 -0.139599 1 Zn dxz
137 -0.115228 2 S py 143 -0.111423 2 S py
128 -0.093193 2 S pz 130 0.078295 2 S py
Vector 24 Occ=0.000000D+00 E=-3.579262D-01
MO Center= -8.7D-01, 1.4D-14, -3.0D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408912 1 Zn s 139 -0.314358 2 S px
15 0.188869 1 Zn px 142 -0.183431 2 S px
18 0.162077 1 Zn px 30 -0.155809 1 Zn dxx
136 -0.153947 2 S px 3 0.149905 1 Zn s
129 0.103251 2 S px 51 -0.091196 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.192250D-01
MO Center= -8.1D-01, 4.6D-14, -2.1D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470182 1 Zn py 16 0.361527 1 Zn py
19 0.301580 1 Zn py 26 0.204000 1 Zn pz
140 -0.157910 2 S py 17 0.156756 1 Zn pz
143 -0.143368 2 S py 20 0.130972 1 Zn pz
152 -0.101423 2 S dxy 137 -0.078693 2 S py
Vector 26 Occ=0.000000D+00 E=-2.138119D-01
MO Center= -8.3D-01, 2.9D-14, -5.5D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494339 1 Zn pz 17 0.347786 1 Zn pz
20 0.290358 1 Zn pz 25 -0.214488 1 Zn py
141 -0.167627 2 S pz 144 -0.155737 2 S pz
16 -0.150997 1 Zn py 19 -0.125863 1 Zn py
56 -0.088490 1 Zn dxz 153 -0.088452 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.358921D-01
MO Center= -7.7D-01, -4.6D-14, 7.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.139629 2 S s 24 1.115312 1 Zn px
7 1.084436 1 Zn s 27 0.434285 1 Zn px
125 -0.378754 2 S s 133 0.334079 2 S px
142 0.259790 2 S px 124 -0.233422 2 S s
8 0.219504 1 Zn s 54 -0.201014 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200284D-01
MO Center= -1.2D+00, 1.1D-12, -1.9D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.169438 1 Zn s 4 0.451863 1 Zn s
24 -0.199512 1 Zn px 132 0.200230 2 S s
5 0.138791 1 Zn s 133 -0.139174 2 S px
142 -0.135786 2 S px 48 -0.111745 1 Zn dxx
53 -0.107323 1 Zn dzz 30 -0.106472 1 Zn dxx
Vector 29 Occ=0.000000D+00 E=-8.821033D-02
MO Center= -2.6D-01, -3.1D-13, -1.4D-13, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.916139 1 Zn py 29 0.397260 1 Zn pz
134 0.293521 2 S py 25 -0.248723 1 Zn py
16 -0.216470 1 Zn py 19 -0.176904 1 Zn py
55 -0.160403 1 Zn dxy 135 0.127343 2 S pz
26 -0.107870 1 Zn pz 152 0.105841 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.438564D-02
MO Center= -2.8D-01, -6.6D-13, 1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.924808 1 Zn pz 28 -0.401064 1 Zn py
135 0.270998 2 S pz 26 -0.248599 1 Zn pz
17 -0.222045 1 Zn pz 20 -0.181604 1 Zn pz
56 -0.135667 1 Zn dxz 134 -0.117448 2 S py
25 0.107788 1 Zn py 16 0.096342 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.747668D-02
MO Center= 1.5D+00, 5.6D-13, -1.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.496424 1 Zn s 132 -2.056905 2 S s
24 1.629637 1 Zn px 142 0.832990 2 S px
27 -0.731598 1 Zn px 8 -0.344029 1 Zn s
133 -0.296964 2 S px 54 -0.260426 1 Zn dxx
15 0.150579 1 Zn px 139 0.142732 2 S px
Vector 32 Occ=0.000000D+00 E=-5.277335D-02
MO Center= -3.7D-01, 2.1D-12, -2.7D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.134285 2 S px 27 -1.141806 1 Zn px
132 -1.017298 2 S s 24 0.947455 1 Zn px
59 0.606257 1 Zn dzz 57 0.596416 1 Zn dyy
54 0.414878 1 Zn dxx 8 0.353009 1 Zn s
142 -0.350840 2 S px 51 0.213092 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.869453D-02
MO Center= 4.9D-01, -7.3D-13, -3.2D-13, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.006426 2 S py 143 -1.034056 2 S py
135 0.871056 2 S pz 28 -0.634257 1 Zn py
25 -0.489112 1 Zn py 55 0.487039 1 Zn dxy
144 -0.448920 2 S pz 29 -0.275389 1 Zn pz
26 -0.212322 1 Zn pz 56 0.211431 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.472185D-02
MO Center= 5.0D-01, -1.4D-12, 3.2D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.005934 2 S pz 144 -1.034085 2 S pz
134 -0.870841 2 S py 29 -0.659613 1 Zn pz
56 0.482616 1 Zn dxz 143 0.448928 2 S py
26 -0.439332 1 Zn pz 28 0.286327 1 Zn py
55 -0.209529 1 Zn dxy 17 0.191384 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.370640D-02
MO Center= -6.4D-01, -4.3D-15, -3.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.200056 1 Zn dyz 57 -0.640646 1 Zn dyy
59 0.641078 1 Zn dzz 155 0.152706 2 S dyz
52 -0.105154 1 Zn dyz 40 -0.099050 1 Zn dyz
154 -0.081535 2 S dyy 156 0.081563 2 S dzz
34 -0.078441 1 Zn dyz 51 0.056242 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.340015D-02
MO Center= -6.4D-01, 2.9D-14, -5.1D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.275655 1 Zn dyz 7 -0.862651 1 Zn s
57 0.673177 1 Zn dyy 59 -0.521224 1 Zn dzz
132 0.401846 2 S s 8 0.205952 1 Zn s
133 -0.196627 2 S px 155 0.165641 2 S dyz
24 -0.120828 1 Zn px 52 -0.110759 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.282996D-02
MO Center= -1.2D-02, 4.1D-14, 9.4D-14, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.864578 1 Zn s 8 -3.541555 1 Zn s
132 1.572343 2 S s 54 -1.480838 1 Zn dxx
59 -1.312749 1 Zn dzz 57 -1.267867 1 Zn dyy
133 0.867440 2 S px 142 -0.809821 2 S px
27 -0.540783 1 Zn px 48 -0.527876 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.163996D-02
MO Center= -3.9D-02, 3.1D-13, -7.7D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.181499 1 Zn s 132 -9.286699 2 S s
133 3.634880 2 S px 24 3.001021 1 Zn px
125 1.608760 2 S s 8 -0.901529 1 Zn s
27 0.881759 1 Zn px 59 -0.645390 1 Zn dzz
57 -0.558199 1 Zn dyy 54 -0.454649 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.655937D-03
MO Center= -5.7D-01, -9.6D-14, -3.7D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661896 1 Zn dxy 28 0.737462 1 Zn py
56 0.721069 1 Zn dxz 134 -0.564796 2 S py
25 -0.414524 1 Zn py 29 0.319962 1 Zn pz
152 -0.314038 2 S dxy 16 0.295267 1 Zn py
143 -0.269905 2 S py 135 -0.245042 2 S pz
Vector 40 Occ=0.000000D+00 E= 9.894084D-03
MO Center= -5.8D-01, -5.5D-13, 1.3D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.722014 1 Zn dxz 55 -0.747131 1 Zn dxy
29 0.708898 1 Zn pz 135 -0.522253 2 S pz
26 -0.400487 1 Zn pz 144 -0.330177 2 S pz
17 0.313949 1 Zn pz 28 -0.307581 1 Zn py
153 -0.275564 2 S dxz 20 0.250190 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.099839D-02
MO Center= -3.8D-01, -4.1D-13, 9.5D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.068146 1 Zn pz 56 1.004958 1 Zn dxz
25 -0.901929 1 Zn py 29 -0.831243 1 Zn pz
17 -0.807021 1 Zn pz 20 -0.650438 1 Zn pz
144 -0.482645 2 S pz 55 -0.438244 1 Zn dxy
28 0.362533 1 Zn py 16 0.351997 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.140623D-02
MO Center= -4.1D-01, -5.1D-14, 2.8D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.056105 1 Zn py 55 0.980482 1 Zn dxy
26 0.896737 1 Zn pz 28 -0.839368 1 Zn py
16 -0.806264 1 Zn py 19 -0.649878 1 Zn py
143 -0.508099 2 S py 56 0.427641 1 Zn dxz
29 -0.366053 1 Zn pz 17 -0.351589 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.518308D-02
MO Center= -6.8D-02, 4.4D-14, -1.0D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.267525 2 S s 7 7.833401 1 Zn s
24 5.767144 1 Zn px 133 4.352759 2 S px
54 1.268408 1 Zn dxx 4 1.045566 1 Zn s
15 -1.000933 1 Zn px 18 -0.897905 1 Zn px
27 -0.825473 1 Zn px 5 0.706656 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.151886D-01
MO Center= 8.4D-01, -3.5D-15, -8.6D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.493122 1 Zn s 132 -6.432229 2 S s
24 4.994778 1 Zn px 125 -3.991926 2 S s
142 3.170317 2 S px 59 -2.388191 1 Zn dzz
57 -2.360778 1 Zn dyy 5 -1.339386 1 Zn s
4 -1.322635 1 Zn s 8 -1.056134 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.701005D-01
MO Center= -1.1D+00, -9.8D-14, 1.9D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.477301 1 Zn s 54 -6.195032 1 Zn dxx
132 4.405897 2 S s 57 -3.940462 1 Zn dyy
59 -3.945659 1 Zn dzz 24 -2.706507 1 Zn px
8 -2.592135 1 Zn s 142 -2.174096 2 S px
5 -2.038587 1 Zn s 125 1.650931 2 S s
Vector 46 Occ=0.000000D+00 E= 2.044743D-01
MO Center= 1.5D+00, 2.8D-14, 1.7D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519634 2 S py 134 -2.021653 2 S py
144 1.093358 2 S pz 135 -0.877263 2 S pz
140 -0.820559 2 S py 152 0.465367 2 S dxy
28 0.415075 1 Zn py 141 -0.356071 2 S pz
55 0.217490 1 Zn dxy 153 0.201944 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.133970D-01
MO Center= 1.5D+00, 1.7D-14, -4.3D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616378 2 S pz 135 -2.065701 2 S pz
143 -1.135349 2 S py 134 0.896390 2 S py
141 -0.870171 2 S pz 29 0.427202 1 Zn pz
153 0.398541 2 S dxz 140 0.377600 2 S py
28 -0.185379 1 Zn py 152 -0.172936 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.169810D-01
MO Center= 5.5D-01, 1.4D-14, -1.6D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.007071 1 Zn s 132 -8.035747 2 S s
133 4.214804 2 S px 24 3.733627 1 Zn px
57 -2.588675 1 Zn dyy 59 -2.542918 1 Zn dzz
142 -1.880344 2 S px 125 1.606566 2 S s
8 -1.181427 1 Zn s 139 0.882171 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407230D-01
MO Center= 1.3D+00, -7.3D-15, 2.9D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122539 2 S dyz 156 -0.574904 2 S dzz
7 -0.506316 1 Zn s 133 -0.468532 2 S px
154 0.469033 2 S dyy 142 0.466156 2 S px
125 0.392902 2 S s 58 -0.381126 1 Zn dyz
24 -0.321711 1 Zn px 149 0.234536 2 S dyz
Vector 50 Occ=0.000000D+00 E= 2.417855D-01
MO Center= 1.3D+00, 5.7D-16, 3.4D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057387 2 S dyz 154 -0.568259 2 S dyy
156 0.568573 2 S dzz 58 -0.357000 1 Zn dyz
149 0.222165 2 S dyz 57 0.192058 1 Zn dyy
59 -0.191779 1 Zn dzz 148 -0.119397 2 S dyy
150 0.119458 2 S dzz 84 0.094447 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.000154D-01
MO Center= 1.2D+00, 3.7D-14, -3.7D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.952228 2 S s 132 -2.443246 2 S s
124 -2.086215 2 S s 7 1.850698 1 Zn s
151 -1.817447 2 S dxx 54 -1.785996 1 Zn dxx
154 -1.293594 2 S dyy 156 -1.172945 2 S dzz
24 -1.082036 1 Zn px 59 -0.787432 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.042509D-01
MO Center= 8.2D-01, -3.0D-14, -1.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.671425 1 Zn dxy 143 -1.519103 2 S py
152 1.243962 2 S dxy 49 -0.748430 1 Zn dxy
56 0.725273 1 Zn dxz 144 -0.659188 2 S pz
153 0.539786 2 S dxz 134 0.511852 2 S py
31 0.386992 1 Zn dxy 50 -0.324762 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.189025D-01
MO Center= 8.1D-01, 8.2D-15, -2.0D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.649087 1 Zn dxz 144 -1.388803 2 S pz
153 1.259825 2 S dxz 50 -0.822400 1 Zn dxz
55 -0.715584 1 Zn dxy 143 0.602631 2 S py
152 -0.546672 2 S dxy 135 0.429840 2 S pz
32 0.426353 1 Zn dxz 49 0.356862 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.879752D-01
MO Center= 7.6D-01, 4.5D-15, -8.5D-15, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.740271 2 S s 7 -3.794301 1 Zn s
4 3.556593 1 Zn s 142 -3.369196 2 S px
5 3.169615 1 Zn s 57 2.394920 1 Zn dyy
59 2.197364 1 Zn dzz 24 -2.074451 1 Zn px
124 -1.974468 2 S s 132 1.745812 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894703D-01
MO Center= -7.6D-01, -2.1D-15, 4.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.884557 1 Zn dyz 58 -1.075149 1 Zn dyz
51 -0.998735 1 Zn dyy 53 0.997890 1 Zn dzz
34 -0.964752 1 Zn dyz 57 0.571332 1 Zn dyy
59 -0.567742 1 Zn dzz 33 0.510537 1 Zn dyy
35 -0.511584 1 Zn dzz 40 0.490330 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896401D-01
MO Center= -7.1D-01, -4.5D-15, 8.6D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.960463 1 Zn dyz 125 1.581140 2 S s
58 -1.119806 1 Zn dyz 53 -1.019340 1 Zn dzz
34 -1.003663 1 Zn dyz 59 0.916976 1 Zn dzz
51 0.831696 1 Zn dyy 7 -0.669102 1 Zn s
142 -0.648228 2 S px 4 0.618316 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.640614D-01
MO Center= -4.6D-01, 4.9D-15, 4.9D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.579025 1 Zn dxy 55 -1.425465 1 Zn dxy
31 -1.240982 1 Zn dxy 50 1.119133 1 Zn dxz
152 0.700570 2 S dxy 37 0.632588 1 Zn dxy
56 -0.618561 1 Zn dxz 32 -0.538507 1 Zn dxz
134 0.386168 2 S py 153 0.304003 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.760881D+00
MO Center= -7.5D-01, 3.9D-15, -1.1D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974032 1 Zn px 21 -0.037142 1 Zn px
18 -0.032422 1 Zn px 73 0.025825 1 Zn fxyy
75 0.025686 1 Zn fxzz 70 0.025375 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760654D+00
MO Center= -7.5D-01, -5.1D-15, 1.2D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891470 1 Zn pz 13 -0.386833 1 Zn py
23 -0.036076 1 Zn pz 20 -0.029244 1 Zn pz
72 0.025262 1 Zn fxxz 77 0.025201 1 Zn fyyz
79 0.025144 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.825384D-01
MO Center= 1.7D-01, -6.4D-16, -3.6D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.692706 1 Zn dxx 124 0.442916 2 S s
33 -0.357555 1 Zn dyy 35 -0.338525 1 Zn dzz
123 -0.239252 2 S s 125 0.205009 2 S s
122 -0.139720 2 S s 48 0.088803 1 Zn dxx
121 0.066203 2 S s 7 -0.059854 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.521239D-01
MO Center= -7.5D-01, 6.1D-16, 1.3D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531601 1 Zn dxz 31 -0.664593 1 Zn dxy
50 0.182650 1 Zn dxz 49 -0.079255 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.516322D-01
MO Center= -7.5D-01, -6.1D-15, 6.1D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157471 1 Zn dyz 33 -0.605806 1 Zn dyy
35 0.605707 1 Zn dzz 52 0.133692 1 Zn dyz
51 -0.069967 1 Zn dyy 53 0.069969 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.516308D-01
MO Center= -7.5D-01, 7.8D-16, -2.7D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211367 1 Zn dyz 35 -0.582439 1 Zn dzz
33 0.574900 1 Zn dyy 52 0.139838 1 Zn dyz
51 0.067625 1 Zn dyy 53 -0.065977 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.514627D-01
MO Center= -7.5D-01, -2.1D-16, 5.1D-17, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532846 1 Zn dxy 32 0.665133 1 Zn dxz
49 0.183890 1 Zn dxy 50 0.079794 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180717D-01
MO Center= 3.7D-01, 4.9D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.658698 1 Zn dxx 124 -0.499467 2 S s
35 -0.341557 1 Zn dzz 33 -0.333645 1 Zn dyy
123 0.266428 2 S s 125 -0.238169 2 S s
122 0.156630 2 S s 121 -0.074060 2 S s
48 0.070630 1 Zn dxx 151 -0.054147 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.952270D-01
MO Center= 6.5D-01, -4.3D-15, 9.1D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.404786 2 S px 4 0.355621 1 Zn s
125 0.202235 2 S s 136 0.196737 2 S px
124 0.182459 2 S s 3 0.178348 1 Zn s
129 -0.140406 2 S px 142 0.124348 2 S px
123 -0.097126 2 S s 6 -0.081459 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.228385D-01
MO Center= 1.3D+00, 4.3D-15, -9.3D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533987 2 S pz 144 0.279610 2 S pz
138 0.254186 2 S pz 140 -0.231712 2 S py
131 -0.174795 2 S pz 32 -0.132167 1 Zn dxz
143 -0.121329 2 S py 137 -0.110295 2 S py
128 -0.091154 2 S pz 17 0.080881 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.555055D-01
MO Center= -6.5D-01, -5.7D-15, -2.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.352088 2 S px 4 0.331274 1 Zn s
15 0.204163 1 Zn px 142 -0.187932 2 S px
18 0.177684 1 Zn px 136 -0.165232 2 S px
30 -0.139346 1 Zn dxx 3 0.133297 1 Zn s
129 0.114634 2 S px 24 0.105838 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.446001D-01
MO Center= 1.1D+00, 1.6D-14, 1.5D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441179 2 S py 143 0.362072 2 S py
137 0.208062 2 S py 141 0.191435 2 S pz
144 0.157113 2 S pz 130 -0.150776 2 S py
16 0.113645 1 Zn py 31 -0.104361 1 Zn dxy
19 0.098088 1 Zn py 138 0.090284 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.119299D-01
MO Center= -7.8D-01, -9.1D-14, 2.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.488717 1 Zn pz 17 0.351280 1 Zn pz
20 0.294566 1 Zn pz 25 -0.212067 1 Zn py
141 -0.182214 2 S pz 144 -0.180560 2 S pz
16 -0.152517 1 Zn py 19 -0.127726 1 Zn py
138 -0.083628 2 S pz 153 -0.082841 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.080957D-01
MO Center= -6.0D-01, -6.3D-15, 2.6D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.521114 1 Zn py 16 0.331599 1 Zn py
19 0.277530 1 Zn py 143 -0.265692 2 S py
140 -0.237471 2 S py 26 0.226132 1 Zn pz
17 0.143813 1 Zn pz 20 0.120515 1 Zn pz
144 -0.115286 2 S pz 141 -0.103045 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.363745D-01
MO Center= 1.0D-01, 1.2D-13, -1.9D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.124623 1 Zn s 24 1.077611 1 Zn px
132 -0.844241 2 S s 8 0.402820 1 Zn s
125 -0.394030 2 S s 27 0.378195 1 Zn px
133 0.259114 2 S px 124 -0.239459 2 S s
142 0.153268 2 S px 139 0.122872 2 S px
Vector 28 Occ=0.000000D+00 E=-1.233476D-01
MO Center= -2.2D+00, -1.8D-12, 3.9D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.862857 1 Zn s 132 0.680127 2 S s
4 0.604169 1 Zn s 24 -0.575970 1 Zn px
142 -0.284961 2 S px 5 0.260656 1 Zn s
27 -0.237546 1 Zn px 133 -0.211413 2 S px
30 -0.171257 1 Zn dxx 125 0.149031 2 S s
Vector 29 Occ=0.000000D+00 E=-8.590058D-02
MO Center= -4.0D-01, 6.4D-13, -1.5D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.939402 1 Zn pz 28 -0.401309 1 Zn py
17 -0.241062 1 Zn pz 26 -0.206824 1 Zn pz
20 -0.196299 1 Zn pz 135 0.197032 2 S pz
56 -0.139154 1 Zn dxz 16 0.102534 1 Zn py
25 0.088614 1 Zn py 153 0.084235 2 S dxz
Vector 30 Occ=0.000000D+00 E=-8.557868D-02
MO Center= -1.8D-01, -1.0D-13, 1.1D-14, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.840903 1 Zn py 29 0.357530 1 Zn pz
16 -0.280229 1 Zn py 134 0.278578 2 S py
19 -0.227058 1 Zn py 25 -0.135690 1 Zn py
55 -0.124144 1 Zn dxy 17 -0.119653 1 Zn pz
135 0.119826 2 S pz 20 -0.097032 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.457919D-02
MO Center= 2.1D+00, 5.9D-14, -1.4D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.021748 1 Zn s 132 -2.670102 2 S s
24 1.796380 1 Zn px 142 0.957171 2 S px
133 -0.501992 2 S px 27 -0.334247 1 Zn px
8 -0.315388 1 Zn s 59 -0.288575 1 Zn dzz
54 -0.226251 1 Zn dxx 57 -0.221748 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.906235D-02
MO Center= -6.8D-01, -6.1D-12, 1.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.671860 2 S s 133 -2.290135 2 S px
24 -1.789297 1 Zn px 7 -1.584616 1 Zn s
27 1.120754 1 Zn px 59 -0.489750 1 Zn dzz
57 -0.398712 1 Zn dyy 8 -0.315205 1 Zn s
54 -0.274510 1 Zn dxx 15 -0.236866 1 Zn px
Vector 33 Occ=0.000000D+00 E=-4.664443D-02
MO Center= 3.7D-01, 8.6D-13, 3.8D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.859752 2 S py 143 -0.845765 2 S py
135 0.815283 2 S pz 28 -0.752929 1 Zn py
55 0.404904 1 Zn dxy 144 -0.371102 2 S pz
29 -0.329476 1 Zn pz 25 -0.321705 1 Zn py
140 -0.229243 2 S py 56 0.177142 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.426202D-02
MO Center= 6.8D-01, 4.5D-12, -1.0D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.027369 2 S pz 144 -0.991886 2 S pz
134 -0.887175 2 S py 29 -0.648482 1 Zn pz
26 -0.468583 1 Zn pz 143 0.433714 2 S py
56 0.365152 1 Zn dxz 28 0.284346 1 Zn py
25 0.204461 1 Zn py 17 0.186454 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.169674D-02
MO Center= 4.1D-01, 5.2D-13, -1.5D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.059195 2 S s 8 -2.169715 1 Zn s
24 -1.450826 1 Zn px 27 -1.006339 1 Zn px
142 -0.799041 2 S px 133 -0.752810 2 S px
59 -0.695884 1 Zn dzz 125 -0.689582 2 S s
58 0.644526 1 Zn dyz 54 -0.614474 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.871642D-02
MO Center= -6.7D-01, -3.1D-14, 5.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210564 1 Zn dyz 57 -0.646942 1 Zn dyy
59 0.647119 1 Zn dzz 155 0.120649 2 S dyz
52 -0.108449 1 Zn dyz 40 -0.105112 1 Zn dyz
34 -0.072917 1 Zn dyz 154 -0.064488 2 S dyy
156 0.064481 2 S dzz 51 0.057992 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.818870D-02
MO Center= -2.8D-01, -1.7D-13, 3.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.791572 2 S s 8 -1.445377 1 Zn s
58 -1.116626 1 Zn dyz 57 -1.054473 1 Zn dyy
24 -0.885132 1 Zn px 7 0.793972 1 Zn s
54 -0.692996 1 Zn dxx 133 -0.612744 2 S px
125 -0.437678 2 S s 27 -0.414444 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.438363D-02
MO Center= -1.2D+00, -1.2D-12, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.028205 1 Zn s 132 -6.847449 2 S s
133 3.354682 2 S px 8 -2.650438 1 Zn s
24 2.157317 1 Zn px 59 -1.305046 1 Zn dzz
57 -1.238247 1 Zn dyy 54 -1.191369 1 Zn dxx
125 0.987941 2 S s 27 0.589520 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.545943D-02
MO Center= -6.0D-01, 6.8D-14, 1.6D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892787 1 Zn dxy 56 0.821149 1 Zn dxz
28 0.581255 1 Zn py 143 -0.560350 2 S py
134 -0.322352 2 S py 16 0.254781 1 Zn py
29 0.252092 1 Zn pz 152 -0.245119 2 S dxy
144 -0.243102 2 S pz 25 -0.231439 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024343D-02
MO Center= -6.9D-01, 1.3D-12, -3.0D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.710082 1 Zn dxz 55 -0.741690 1 Zn dxy
29 0.704319 1 Zn pz 26 -0.536157 1 Zn pz
144 -0.399900 2 S pz 135 -0.379060 2 S pz
17 0.372506 1 Zn pz 28 -0.305626 1 Zn py
20 0.293744 1 Zn pz 153 -0.263292 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.987730D-02
MO Center= -3.2D-01, 1.9D-13, -4.8D-14, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.126321 1 Zn py 26 0.922906 1 Zn pz
28 -0.898430 1 Zn py 55 0.843028 1 Zn dxy
16 -0.836555 1 Zn py 19 -0.673785 1 Zn py
29 -0.390054 1 Zn pz 56 0.365772 1 Zn dxz
17 -0.363053 1 Zn pz 134 -0.312706 2 S py
Vector 42 Occ=0.000000D+00 E= 5.171553D-02
MO Center= -3.4D-01, 1.0D-12, -2.3D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040326 1 Zn pz 56 1.078909 1 Zn dxz
25 -0.885601 1 Zn py 29 -0.822823 1 Zn pz
17 -0.783185 1 Zn pz 20 -0.631971 1 Zn pz
144 -0.491538 2 S pz 55 -0.468336 1 Zn dxy
28 0.357101 1 Zn py 16 0.339981 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.770892D-02
MO Center= 3.3D-02, -8.3D-14, 2.8D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.698071 2 S s 7 8.607916 1 Zn s
24 6.029968 1 Zn px 133 4.562695 2 S px
54 1.330400 1 Zn dxx 4 1.043548 1 Zn s
15 -1.024086 1 Zn px 18 -0.921992 1 Zn px
27 -0.844816 1 Zn px 5 0.713048 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212704D-01
MO Center= 1.1D+00, 3.7D-14, -8.3D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.871838 1 Zn s 132 -5.237711 2 S s
24 4.198829 1 Zn px 125 -3.724018 2 S s
142 3.196009 2 S px 57 -2.576612 1 Zn dyy
59 -2.583821 1 Zn dzz 4 -1.548069 1 Zn s
5 -1.536414 1 Zn s 8 -1.154026 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.755656D-01
MO Center= -1.1D+00, 3.4D-13, -2.4D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.136162 1 Zn s 54 -6.369906 1 Zn dxx
132 4.684542 2 S s 57 -3.900179 1 Zn dyy
59 -3.915880 1 Zn dzz 24 -2.925487 1 Zn px
8 -2.567100 1 Zn s 142 -2.468421 2 S px
5 -2.090466 1 Zn s 125 2.012455 2 S s
Vector 46 Occ=0.000000D+00 E= 1.863578D-01
MO Center= 1.4D+00, -1.5D-13, -6.5D-14, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834463 2 S py 134 -2.267883 2 S py
144 1.231092 2 S pz 135 -0.984879 2 S pz
140 -0.984372 2 S py 28 0.507531 1 Zn py
141 -0.427543 2 S pz 29 0.220446 1 Zn pz
152 0.207686 2 S dxy 49 -0.182303 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.111892D-01
MO Center= 1.5D+00, 2.5D-14, -5.2D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695761 2 S pz 135 -2.105976 2 S pz
143 -1.170978 2 S py 134 0.914899 2 S py
141 -0.909793 2 S pz 29 0.445236 1 Zn pz
140 0.395193 2 S py 153 0.327131 2 S dxz
28 -0.193395 1 Zn py 50 -0.152955 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.217065D-01
MO Center= 4.6D-01, 1.4D-14, -1.1D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.111679 1 Zn s 132 -8.103719 2 S s
133 4.225783 2 S px 24 3.909243 1 Zn px
57 -2.612626 1 Zn dyy 59 -2.594216 1 Zn dzz
142 -1.831642 2 S px 125 1.398203 2 S s
8 -1.196968 1 Zn s 139 0.914598 2 S px
Vector 49 Occ=0.000000D+00 E= 2.767682D-01
MO Center= 1.3D+00, 4.3D-16, -6.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075360 2 S dyz 154 -0.574842 2 S dyy
156 0.574842 2 S dzz 58 -0.319034 1 Zn dyz
149 0.206292 2 S dyz 57 0.170598 1 Zn dyy
59 -0.170485 1 Zn dzz 148 -0.110281 2 S dyy
150 0.110273 2 S dzz 84 0.100452 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.893044D-01
MO Center= 1.3D+00, 1.4D-15, -1.4D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.205869 2 S s 155 1.123295 2 S dyz
156 -0.879521 2 S dzz 124 -0.554647 2 S s
132 -0.486021 2 S s 151 -0.424385 2 S dxx
54 -0.388297 1 Zn dxx 58 -0.320629 1 Zn dyz
24 -0.303729 1 Zn px 149 0.210950 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.997988D-01
MO Center= 1.2D+00, 1.6D-14, -4.4D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.397532 2 S s 132 -2.737517 2 S s
124 -2.187458 2 S s 7 2.171146 1 Zn s
151 -1.872296 2 S dxx 54 -1.821974 1 Zn dxx
154 -1.452041 2 S dyy 156 -1.218218 2 S dzz
24 -0.953347 1 Zn px 59 -0.804937 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.201822D-01
MO Center= 8.0D-01, -2.1D-14, -1.0D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.608316 1 Zn dxy 152 1.317680 2 S dxy
143 -1.078244 2 S py 49 -0.844685 1 Zn dxy
56 0.697774 1 Zn dxz 153 0.571682 2 S dxz
144 -0.467754 2 S pz 31 0.441782 1 Zn dxy
50 -0.366478 1 Zn dxz 146 0.266863 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.313130D-01
MO Center= 7.8D-01, -3.1D-15, 6.7D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.674543 1 Zn dxz 153 1.275035 2 S dxz
144 -1.259465 2 S pz 50 -0.875244 1 Zn dxz
55 -0.726503 1 Zn dxy 152 -0.553175 2 S dxy
143 0.546467 2 S py 32 0.453007 1 Zn dxz
49 0.379718 1 Zn dxy 135 0.331918 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.826827D-01
MO Center= -1.2D-01, 2.0D-15, -3.6D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.002502 2 S s 7 -2.917613 1 Zn s
4 2.634096 1 Zn s 5 2.484801 1 Zn s
57 2.208107 1 Zn dyy 142 -2.125545 2 S px
52 -1.540861 1 Zn dyz 59 1.392587 1 Zn dzz
24 -1.360555 1 Zn px 124 -1.219727 2 S s
Vector 55 Occ=0.000000D+00 E= 4.900296D-01
MO Center= -7.6D-01, 4.1D-15, -1.2D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876118 1 Zn dyz 58 -1.071192 1 Zn dyz
51 -1.003008 1 Zn dyy 53 1.002910 1 Zn dzz
34 -0.960184 1 Zn dyz 57 0.572894 1 Zn dyy
59 -0.572409 1 Zn dzz 33 0.513229 1 Zn dyy
35 -0.513385 1 Zn dzz 40 0.489062 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.970466D-01
MO Center= 1.6D-01, 4.6D-15, -6.1D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.828165 2 S s 7 -3.450011 1 Zn s
4 3.120561 1 Zn s 5 2.818439 1 Zn s
142 -2.550933 2 S px 59 2.430214 1 Zn dzz
57 1.743019 1 Zn dyy 24 -1.592578 1 Zn px
124 -1.443542 2 S s 132 1.446220 2 S s
Vector 57 Occ=0.000000D+00 E= 5.615931D-01
MO Center= -4.3D-01, -3.5D-16, -3.8D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.550160 1 Zn dxy 55 -1.356944 1 Zn dxy
31 -1.234872 1 Zn dxy 50 1.106439 1 Zn dxz
152 0.772869 2 S dxy 37 0.631181 1 Zn dxy
56 -0.588732 1 Zn dxz 32 -0.535773 1 Zn dxz
153 0.335330 2 S dxz 134 0.315106 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 -0.001224 -0.000000 -0.000000
2 S 2.723590 0.000000 0.000000 0.001224 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 1748.1 date: Thu Nov 4 12:47:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260827877616
One electron energy = -3252.683240312945
Coulomb energy = 1055.692189844716
Exchange-Corr. energy = -96.587569389625
Nuclear repulsion energy = 116.317791980239
Numeric. integr. density = 44.999999972929
Total iterative time = 67.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761657D+00
MO Center= -7.5D-01, -7.3D-17, -3.4D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975027 1 Zn px 21 -0.036400 1 Zn px
18 -0.032380 1 Zn px 73 0.025063 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760429D+00
MO Center= -7.5D-01, -8.1D-16, 2.9D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892450 1 Zn pz 13 -0.387251 1 Zn py
23 -0.035320 1 Zn pz 20 -0.029063 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.023197D+00
MO Center= 9.1D-01, 1.8D-17, 2.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.589977 2 S s 30 0.387477 1 Zn dxx
123 -0.327283 2 S s 125 0.249706 2 S s
33 -0.188936 1 Zn dyy 35 -0.189071 1 Zn dzz
122 -0.184348 2 S s 121 0.089803 2 S s
151 0.071709 2 S dxx 4 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.542698D-01
MO Center= -7.5D-01, -9.7D-18, 7.4D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532773 1 Zn dxy 32 0.665101 1 Zn dxz
49 0.181637 1 Zn dxy 50 0.078816 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.525396D-01
MO Center= -7.5D-01, -3.0D-15, 4.0D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533208 1 Zn dxz 31 -0.665290 1 Zn dxy
50 0.180764 1 Zn dxz 49 -0.078437 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.517906D-01
MO Center= -7.5D-01, 3.8D-16, -1.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222588 1 Zn dyz 33 0.596216 1 Zn dyy
35 -0.546797 1 Zn dzz 52 0.141821 1 Zn dyz
51 0.070128 1 Zn dyy 53 -0.062462 1 Zn dzz
30 -0.047657 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.517508D-01
MO Center= -7.5D-01, 1.1D-15, 5.0D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144783 1 Zn dyz 33 -0.612257 1 Zn dyy
35 0.612223 1 Zn dzz 52 0.132697 1 Zn dyz
51 -0.070977 1 Zn dyy 53 0.070958 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.392952D-01
MO Center= -3.6D-01, -1.9D-15, -4.6D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.873654 1 Zn dxx 35 -0.475616 1 Zn dzz
33 -0.412529 1 Zn dyy 124 -0.285334 2 S s
123 0.155101 2 S s 125 -0.122637 2 S s
48 0.100198 1 Zn dxx 122 0.088378 2 S s
34 0.067449 1 Zn dyz 53 -0.062998 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.149715D-01
MO Center= 8.3D-01, -3.5D-16, 5.3D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453840 2 S px 4 0.323496 1 Zn s
136 0.224919 2 S px 125 0.178489 2 S s
124 0.163613 2 S s 3 0.162107 1 Zn s
129 -0.157403 2 S px 142 0.121452 2 S px
35 -0.090983 1 Zn dzz 123 -0.087396 2 S s
Vector 22 Occ=1.000000D+00 E=-5.850327D-01
MO Center= 1.3D+00, 1.7D-15, 9.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564356 2 S py 137 0.273963 2 S py
141 0.244887 2 S pz 143 0.241242 2 S py
130 -0.185448 2 S py 31 -0.146760 1 Zn dxy
138 0.118878 2 S pz 144 0.104680 2 S pz
127 -0.095126 2 S py 131 -0.080470 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.451941D-01
MO Center= 1.3D+00, 2.2D-15, -5.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548505 2 S pz 138 0.265326 2 S pz
144 0.256080 2 S pz 140 -0.238008 2 S py
131 -0.180318 2 S pz 32 -0.141789 1 Zn dxz
137 -0.115131 2 S py 143 -0.111119 2 S py
128 -0.093129 2 S pz 130 0.078244 2 S py
Vector 24 Occ=0.000000D+00 E=-3.574995D-01
MO Center= -8.7D-01, 1.4D-14, -3.1D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.407659 1 Zn s 139 -0.313419 2 S px
15 0.189742 1 Zn px 142 -0.182969 2 S px
18 0.162884 1 Zn px 30 -0.156299 1 Zn dxx
136 -0.153585 2 S px 3 0.149171 1 Zn s
129 0.102972 2 S px 51 -0.091285 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.189925D-01
MO Center= -8.1D-01, -3.6D-15, -3.8D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.471009 1 Zn py 16 0.361581 1 Zn py
19 0.301649 1 Zn py 26 0.204389 1 Zn pz
140 -0.159567 2 S py 17 0.156792 1 Zn pz
143 -0.145313 2 S py 20 0.131016 1 Zn pz
152 -0.102028 2 S dxy 137 -0.079298 2 S py
Vector 26 Occ=0.000000D+00 E=-2.135090D-01
MO Center= -8.3D-01, 2.4D-14, -6.2D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.495528 1 Zn pz 17 0.347639 1 Zn pz
20 0.290252 1 Zn pz 25 -0.215023 1 Zn py
141 -0.169159 2 S pz 144 -0.157592 2 S pz
16 -0.150958 1 Zn py 19 -0.125833 1 Zn py
56 -0.088863 1 Zn dxz 153 -0.089005 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.353186D-01
MO Center= -7.4D-01, -1.5D-13, 1.6D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.153046 2 S s 24 1.118126 1 Zn px
7 1.103149 1 Zn s 27 0.441184 1 Zn px
125 -0.384437 2 S s 133 0.334562 2 S px
142 0.257413 2 S px 124 -0.234013 2 S s
8 0.232115 1 Zn s 54 -0.201537 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200081D-01
MO Center= -1.3D+00, 8.9D-13, -1.8D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.165932 1 Zn s 4 0.454459 1 Zn s
132 0.216839 2 S s 24 -0.211750 1 Zn px
133 -0.144759 2 S px 5 0.140060 1 Zn s
142 -0.138485 2 S px 48 -0.111842 1 Zn dxx
30 -0.108339 1 Zn dxx 51 -0.107534 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.832783D-02
MO Center= -2.5D-01, 4.2D-14, 1.7D-14, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.914517 1 Zn py 29 0.396614 1 Zn pz
134 0.295025 2 S py 25 -0.248514 1 Zn py
16 -0.216668 1 Zn py 19 -0.177071 1 Zn py
55 -0.160198 1 Zn dxy 135 0.127984 2 S pz
26 -0.107771 1 Zn pz 152 0.106589 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.448154D-02
MO Center= -2.8D-01, -5.0D-13, 1.2D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923197 1 Zn pz 28 -0.400419 1 Zn py
135 0.273106 2 S pz 26 -0.248974 1 Zn pz
17 -0.222089 1 Zn pz 20 -0.181652 1 Zn pz
56 -0.135295 1 Zn dxz 134 -0.118415 2 S py
25 0.107992 1 Zn py 16 0.096362 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.725586D-02
MO Center= 1.6D+00, 5.3D-13, -1.1D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.552219 1 Zn s 132 -2.093665 2 S s
24 1.646508 1 Zn px 142 0.843636 2 S px
27 -0.709268 1 Zn px 8 -0.354522 1 Zn s
133 -0.318164 2 S px 54 -0.265585 1 Zn dxx
57 -0.149306 1 Zn dyy 15 0.145807 1 Zn px
Vector 32 Occ=0.000000D+00 E=-5.247264D-02
MO Center= -4.3D-01, 1.5D-12, -2.9D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.154108 2 S px 27 -1.155451 1 Zn px
132 -1.119596 2 S s 24 1.007100 1 Zn px
59 0.610406 1 Zn dzz 57 0.599597 1 Zn dyy
54 0.411517 1 Zn dxx 8 0.347640 1 Zn s
142 -0.330949 2 S px 51 0.215284 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.862461D-02
MO Center= 4.9D-01, -2.2D-13, -9.9D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.013091 2 S py 143 -1.035552 2 S py
135 0.873737 2 S pz 28 -0.638961 1 Zn py
25 -0.491709 1 Zn py 55 0.483163 1 Zn dxy
144 -0.449457 2 S pz 29 -0.277343 1 Zn pz
26 -0.213409 1 Zn pz 56 0.209701 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.464663D-02
MO Center= 4.9D-01, -1.4D-12, 3.3D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.012408 2 S pz 144 -1.035510 2 S pz
134 -0.873443 2 S py 29 -0.664783 1 Zn pz
56 0.478549 1 Zn dxz 143 0.449443 2 S py
26 -0.441371 1 Zn pz 28 0.288520 1 Zn py
55 -0.207709 1 Zn dxy 17 0.192622 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.374722D-02
MO Center= -6.4D-01, 2.0D-14, -4.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.196596 1 Zn dyz 57 -0.641351 1 Zn dyy
59 0.641203 1 Zn dzz 155 0.153894 2 S dyz
52 -0.104175 1 Zn dyz 40 -0.098629 1 Zn dyz
154 -0.082494 2 S dyy 156 0.082467 2 S dzz
34 -0.078694 1 Zn dyz 51 0.055781 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.344265D-02
MO Center= -6.4D-01, 1.2D-14, -5.4D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.276920 1 Zn dyz 7 -0.777708 1 Zn s
57 0.653865 1 Zn dyy 59 -0.537446 1 Zn dzz
132 0.436777 2 S s 133 -0.186643 2 S px
155 0.167772 2 S dyz 8 0.155809 1 Zn s
24 -0.128787 1 Zn px 52 -0.110076 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.287028D-02
MO Center= -3.9D-03, 2.4D-13, 2.5D-15, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.824068 1 Zn s 8 -3.538990 1 Zn s
132 1.604276 2 S s 54 -1.477549 1 Zn dxx
59 -1.299951 1 Zn dzz 57 -1.272766 1 Zn dyy
133 0.864978 2 S px 142 -0.819153 2 S px
27 -0.544799 1 Zn px 48 -0.527154 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.165752D-02
MO Center= -5.8D-02, 4.5D-13, -7.3D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.332119 1 Zn s 132 -9.407166 2 S s
133 3.666205 2 S px 24 3.041509 1 Zn px
125 1.592112 2 S s 8 -0.921343 1 Zn s
27 0.880867 1 Zn px 59 -0.649912 1 Zn dzz
57 -0.561069 1 Zn dyy 54 -0.453279 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.903261D-03
MO Center= -5.8D-01, -3.1D-13, -1.4D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.660913 1 Zn dxy 28 0.739894 1 Zn py
56 0.720626 1 Zn dxz 134 -0.552438 2 S py
25 -0.425428 1 Zn py 29 0.321015 1 Zn pz
152 -0.314308 2 S dxy 16 0.301782 1 Zn py
143 -0.280722 2 S py 19 0.239669 1 Zn py
Vector 40 Occ=0.000000D+00 E= 1.016619D-02
MO Center= -5.9D-01, -6.0D-13, 1.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.720990 1 Zn dxz 55 -0.746675 1 Zn dxy
29 0.711230 1 Zn pz 135 -0.509202 2 S pz
26 -0.411873 1 Zn pz 144 -0.341449 2 S pz
17 0.320963 1 Zn pz 28 -0.308584 1 Zn py
153 -0.276034 2 S dxz 20 0.255797 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.110195D-02
MO Center= -3.7D-01, -4.2D-13, 9.6D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.072276 1 Zn pz 56 1.025079 1 Zn dxz
25 -0.897986 1 Zn py 29 -0.827806 1 Zn pz
17 -0.804204 1 Zn pz 20 -0.648249 1 Zn pz
144 -0.491509 2 S pz 55 -0.444226 1 Zn dxy
28 0.358695 1 Zn py 16 0.348530 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.151327D-02
MO Center= -4.0D-01, -9.2D-14, 2.9D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.060307 1 Zn py 55 0.999987 1 Zn dxy
26 0.892796 1 Zn pz 28 -0.836350 1 Zn py
16 -0.803563 1 Zn py 19 -0.647783 1 Zn py
143 -0.517081 2 S py 56 0.433297 1 Zn dxz
29 -0.362438 1 Zn pz 17 -0.348168 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.590018D-02
MO Center= -5.3D-02, 3.9D-14, -1.3D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.487090 2 S s 7 8.021764 1 Zn s
24 5.853511 1 Zn px 133 4.419941 2 S px
54 1.310657 1 Zn dxx 4 1.052456 1 Zn s
15 -0.997711 1 Zn px 18 -0.895994 1 Zn px
27 -0.818008 1 Zn px 5 0.710092 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152712D-01
MO Center= 8.5D-01, 8.0D-15, -9.3D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.560080 1 Zn s 132 -6.442316 2 S s
24 4.984070 1 Zn px 125 -4.024762 2 S s
142 3.168464 2 S px 59 -2.409949 1 Zn dzz
57 -2.382183 1 Zn dyy 5 -1.367472 1 Zn s
4 -1.358360 1 Zn s 8 -1.070393 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.703268D-01
MO Center= -1.1D+00, -9.1D-14, 1.8D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.402755 1 Zn s 54 -6.199325 1 Zn dxx
132 4.478796 2 S s 57 -3.925338 1 Zn dyy
59 -3.930287 1 Zn dzz 24 -2.739008 1 Zn px
8 -2.590550 1 Zn s 142 -2.226728 2 S px
5 -2.011788 1 Zn s 125 1.713891 2 S s
Vector 46 Occ=0.000000D+00 E= 2.041872D-01
MO Center= 1.4D+00, 2.1D-14, 1.3D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.518995 2 S py 134 -2.025393 2 S py
144 1.093004 2 S pz 135 -0.878830 2 S pz
140 -0.820067 2 S py 152 0.464542 2 S dxy
28 0.417872 1 Zn py 141 -0.355832 2 S pz
55 0.223492 1 Zn dxy 153 0.201573 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.131064D-01
MO Center= 1.5D+00, 1.4D-14, -3.6D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.615654 2 S pz 135 -2.069347 2 S pz
143 -1.134958 2 S py 134 0.897907 2 S py
141 -0.869416 2 S pz 29 0.430000 1 Zn pz
153 0.398343 2 S dxz 140 0.377247 2 S py
28 -0.186582 1 Zn py 50 -0.173485 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.177714D-01
MO Center= 5.1D-01, 9.5D-15, -2.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.099421 1 Zn s 132 -8.156406 2 S s
133 4.226859 2 S px 24 3.769325 1 Zn px
57 -2.593276 1 Zn dyy 59 -2.547459 1 Zn dzz
142 -1.858345 2 S px 125 1.612026 2 S s
8 -1.178242 1 Zn s 139 0.883482 2 S px
Vector 49 Occ=0.000000D+00 E= 2.406782D-01
MO Center= 1.3D+00, -2.2D-15, 8.7D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122476 2 S dyz 156 -0.574232 2 S dzz
7 -0.506480 1 Zn s 133 -0.469686 2 S px
154 0.470154 2 S dyy 142 0.462176 2 S px
58 -0.386540 1 Zn dyz 125 0.388074 2 S s
24 -0.326299 1 Zn px 4 -0.235821 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417274D-01
MO Center= 1.3D+00, 4.2D-16, 3.5D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057589 2 S dyz 154 -0.568117 2 S dyy
156 0.568398 2 S dzz 58 -0.362170 1 Zn dyz
149 0.222153 2 S dyz 57 0.194721 1 Zn dyy
59 -0.194489 1 Zn dzz 148 -0.119338 2 S dyy
150 0.119392 2 S dzz 84 0.095705 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.003526D-01
MO Center= 1.2D+00, 3.2D-14, -4.1D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.969185 2 S s 132 -2.359260 2 S s
124 -2.084137 2 S s 54 -1.828132 1 Zn dxx
7 1.811156 1 Zn s 151 -1.818550 2 S dxx
154 -1.290541 2 S dyy 156 -1.170924 2 S dzz
24 -1.133131 1 Zn px 59 -0.799361 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.048721D-01
MO Center= 8.1D-01, -2.1D-14, -9.3D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.678886 1 Zn dxy 143 -1.532534 2 S py
152 1.241128 2 S dxy 49 -0.753133 1 Zn dxy
56 0.728512 1 Zn dxz 144 -0.665015 2 S pz
153 0.538558 2 S dxz 134 0.518028 2 S py
31 0.391239 1 Zn dxy 50 -0.326805 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.194589D-01
MO Center= 8.0D-01, 8.0D-15, -2.1D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.656143 1 Zn dxz 144 -1.403454 2 S pz
153 1.256583 2 S dxz 50 -0.826500 1 Zn dxz
55 -0.718648 1 Zn dxy 143 0.608992 2 S py
152 -0.545267 2 S dxy 135 0.436993 2 S pz
32 0.430174 1 Zn dxz 49 0.358641 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.890404D-01
MO Center= 4.1D-01, -1.9D-15, -1.0D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.778996 2 S s 7 -3.409779 1 Zn s
4 3.221821 1 Zn s 142 -2.952843 2 S px
5 2.877689 1 Zn s 57 2.349435 1 Zn dyy
24 -1.805538 1 Zn px 59 1.804972 1 Zn dzz
124 -1.730025 2 S s 132 1.538482 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894453D-01
MO Center= -7.6D-01, -3.2D-15, 1.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.877228 1 Zn dyz 58 -1.070750 1 Zn dyz
51 -1.002019 1 Zn dyy 53 1.001349 1 Zn dzz
34 -0.960901 1 Zn dyz 57 0.573165 1 Zn dyy
59 -0.569526 1 Zn dzz 33 0.512207 1 Zn dyy
35 -0.513261 1 Zn dzz 40 0.488369 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.897369D-01
MO Center= -3.6D-01, -1.1D-15, 6.1D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.155920 2 S s 7 -1.967760 1 Zn s
4 1.847904 1 Zn s 142 -1.763795 2 S px
52 1.719738 1 Zn dyz 5 1.647175 1 Zn s
59 1.640132 1 Zn dzz 24 -1.118655 1 Zn px
124 -1.036179 2 S s 53 -1.026344 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 5.655624D-01
MO Center= -4.6D-01, 6.5D-15, 2.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.582172 1 Zn dxy 55 -1.422299 1 Zn dxy
31 -1.240066 1 Zn dxy 50 1.120489 1 Zn dxz
152 0.713693 2 S dxy 37 0.632792 1 Zn dxy
56 -0.617182 1 Zn dxz 32 -0.538105 1 Zn dxz
134 0.386981 2 S py 153 0.309695 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761193D+00
MO Center= -7.5D-01, 2.2D-15, -7.5D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974051 1 Zn px 21 -0.037116 1 Zn px
18 -0.032436 1 Zn px 73 0.025804 1 Zn fxyy
75 0.025661 1 Zn fxzz 70 0.025354 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760853D+00
MO Center= -7.5D-01, -3.6D-15, 8.1D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891454 1 Zn pz 13 -0.386823 1 Zn py
23 -0.036093 1 Zn pz 20 -0.029253 1 Zn pz
72 0.025286 1 Zn fxxz 77 0.025213 1 Zn fyyz
79 0.025154 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.838959D-01
MO Center= 1.7D-01, -8.0D-16, -4.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.689266 1 Zn dxx 124 0.445202 2 S s
33 -0.355480 1 Zn dyy 35 -0.336810 1 Zn dzz
123 -0.240622 2 S s 125 0.206328 2 S s
122 -0.140447 2 S s 48 0.087643 1 Zn dxx
121 0.066555 2 S s 7 -0.059956 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.524294D-01
MO Center= -7.5D-01, -4.5D-15, 1.0D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531393 1 Zn dxz 31 -0.664501 1 Zn dxy
50 0.182777 1 Zn dxz 49 -0.079310 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.518230D-01
MO Center= -7.5D-01, 2.9D-16, 5.5D-16, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.158154 1 Zn dyz 33 -0.605463 1 Zn dyy
35 0.605365 1 Zn dzz 52 0.133719 1 Zn dyz
51 -0.069899 1 Zn dyy 53 0.069903 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.518217D-01
MO Center= -7.5D-01, 9.6D-17, -2.0D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.210686 1 Zn dyz 35 -0.582507 1 Zn dzz
33 0.575517 1 Zn dyy 52 0.139704 1 Zn dyz
51 0.067663 1 Zn dyy 53 -0.065966 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.517264D-01
MO Center= -7.5D-01, -5.5D-16, 2.5D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532689 1 Zn dxy 32 0.665063 1 Zn dxz
49 0.184026 1 Zn dxy 50 0.079853 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180800D-01
MO Center= 3.6D-01, 4.8D-15, -1.5D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.662444 1 Zn dxx 124 -0.496835 2 S s
35 -0.343664 1 Zn dzz 33 -0.335362 1 Zn dyy
123 0.264942 2 S s 125 -0.236367 2 S s
122 0.155789 2 S s 121 -0.073664 2 S s
48 0.071222 1 Zn dxx 151 -0.053948 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.959671D-01
MO Center= 6.5D-01, -4.0D-15, 8.8D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.406220 2 S px 4 0.355522 1 Zn s
125 0.203736 2 S s 136 0.197856 2 S px
124 0.183245 2 S s 3 0.178807 1 Zn s
129 -0.141100 2 S px 142 0.124542 2 S px
123 -0.097574 2 S s 6 -0.081563 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.234411D-01
MO Center= 1.3D+00, 3.3D-15, -6.8D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533562 2 S pz 144 0.278780 2 S pz
138 0.253979 2 S pz 140 -0.231526 2 S py
131 -0.174685 2 S pz 32 -0.134233 1 Zn dxz
143 -0.120966 2 S py 137 -0.110204 2 S py
128 -0.091091 2 S pz 17 0.081628 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.550679D-01
MO Center= -6.7D-01, -7.8D-15, -2.7D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.350197 2 S px 4 0.331917 1 Zn s
15 0.204540 1 Zn px 142 -0.187171 2 S px
18 0.178054 1 Zn px 136 -0.164585 2 S px
30 -0.140393 1 Zn dxx 3 0.133177 1 Zn s
129 0.114081 2 S px 24 0.107084 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.452459D-01
MO Center= 1.1D+00, 4.4D-15, 8.5D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.440941 2 S py 143 0.360742 2 S py
137 0.207962 2 S py 141 0.191329 2 S pz
144 0.156538 2 S pz 130 -0.150720 2 S py
16 0.114121 1 Zn py 31 -0.106053 1 Zn dxy
19 0.098545 1 Zn py 138 0.090241 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.116508D-01
MO Center= -7.8D-01, -8.1D-14, 1.8D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.490748 1 Zn pz 17 0.350858 1 Zn pz
20 0.294191 1 Zn pz 25 -0.212943 1 Zn py
141 -0.183635 2 S pz 144 -0.182479 2 S pz
16 -0.152330 1 Zn py 19 -0.127558 1 Zn py
138 -0.084138 2 S pz 153 -0.083382 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.077929D-01
MO Center= -6.0D-01, 6.1D-15, 3.5D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.523766 1 Zn py 16 0.330994 1 Zn py
19 0.276987 1 Zn py 143 -0.267451 2 S py
140 -0.238618 2 S py 26 0.227271 1 Zn pz
17 0.143545 1 Zn pz 20 0.120276 1 Zn pz
144 -0.116059 2 S pz 141 -0.103538 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.361898D-01
MO Center= 1.3D-01, 2.6D-13, -3.7D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.136493 1 Zn s 24 1.072479 1 Zn px
132 -0.842902 2 S s 8 0.414751 1 Zn s
125 -0.393032 2 S s 27 0.376763 1 Zn px
133 0.256990 2 S px 124 -0.239425 2 S s
142 0.144798 2 S px 139 0.118543 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232018D-01
MO Center= -2.2D+00, -1.7D-12, 3.7D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.855961 1 Zn s 132 0.701216 2 S s
4 0.601669 1 Zn s 24 -0.594275 1 Zn px
142 -0.286699 2 S px 5 0.259576 1 Zn s
27 -0.247508 1 Zn px 133 -0.217903 2 S px
30 -0.172606 1 Zn dxx 125 0.156209 2 S s
Vector 29 Occ=0.000000D+00 E=-8.595064D-02
MO Center= -4.0D-01, 7.0D-13, -1.6D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.934528 1 Zn pz 28 -0.406610 1 Zn py
17 -0.240036 1 Zn pz 26 -0.207452 1 Zn pz
135 0.200301 2 S pz 20 -0.195494 1 Zn pz
56 -0.138333 1 Zn dxz 16 0.104550 1 Zn py
25 0.090172 1 Zn py 134 -0.087064 2 S py
Vector 30 Occ=0.000000D+00 E=-8.564516D-02
MO Center= -1.7D-01, 1.4D-13, 1.2D-13, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.834929 1 Zn py 29 0.363371 1 Zn pz
134 0.282276 2 S py 16 -0.279490 1 Zn py
19 -0.226493 1 Zn py 25 -0.135754 1 Zn py
55 -0.122772 1 Zn dxy 135 0.122915 2 S pz
17 -0.121514 1 Zn pz 20 -0.098564 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.455072D-02
MO Center= 2.1D+00, 3.9D-13, 7.6D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.039048 1 Zn s 132 -2.666220 2 S s
24 1.793586 1 Zn px 142 0.957169 2 S px
133 -0.523801 2 S px 8 -0.327614 1 Zn s
27 -0.320139 1 Zn px 59 -0.295166 1 Zn dzz
54 -0.228395 1 Zn dxx 57 -0.224694 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.855250D-02
MO Center= -7.2D-01, -4.6D-12, 1.1D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.827467 2 S s 133 -2.319504 2 S px
24 -1.866248 1 Zn px 7 -1.697579 1 Zn s
27 1.121222 1 Zn px 59 -0.497026 1 Zn dzz
57 -0.403906 1 Zn dyy 8 -0.325870 1 Zn s
54 -0.278701 1 Zn dxx 51 -0.238685 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.661451D-02
MO Center= 3.5D-01, -7.5D-13, -3.2D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.866311 2 S py 143 -0.849571 2 S py
135 0.808547 2 S pz 28 -0.759409 1 Zn py
55 0.408096 1 Zn dxy 144 -0.368055 2 S pz
29 -0.329148 1 Zn pz 25 -0.322041 1 Zn py
140 -0.229680 2 S py 56 0.176915 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424112D-02
MO Center= 6.7D-01, 3.8D-12, -8.8D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.035212 2 S pz 144 -0.995146 2 S pz
134 -0.881944 2 S py 29 -0.655027 1 Zn pz
26 -0.470142 1 Zn pz 143 0.431228 2 S py
56 0.366225 1 Zn dxz 28 0.283738 1 Zn py
25 0.203736 1 Zn py 17 0.188068 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.188475D-02
MO Center= 3.8D-01, 7.2D-13, -1.4D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.025002 2 S s 8 -2.148834 1 Zn s
24 -1.435974 1 Zn px 27 -1.006159 1 Zn px
142 -0.806496 2 S px 133 -0.717438 2 S px
59 -0.693998 1 Zn dzz 125 -0.665895 2 S s
58 0.660944 1 Zn dyz 54 -0.603699 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.912211D-02
MO Center= -6.7D-01, -2.9D-14, 7.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210227 1 Zn dyz 57 -0.646931 1 Zn dyy
59 0.646979 1 Zn dzz 155 0.121397 2 S dyz
52 -0.108803 1 Zn dyz 40 -0.105191 1 Zn dyz
34 -0.072725 1 Zn dyz 154 -0.064889 2 S dyy
156 0.064900 2 S dzz 51 0.058172 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.849455D-02
MO Center= -2.5D-01, -5.7D-14, 2.5D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.935264 2 S s 8 -1.458755 1 Zn s
58 -1.106920 1 Zn dyz 57 -1.047389 1 Zn dyy
24 -0.923883 1 Zn px 54 -0.694029 1 Zn dxx
7 0.680661 1 Zn s 133 -0.646512 2 S px
125 -0.450196 2 S s 27 -0.436133 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.440350D-02
MO Center= -1.2D+00, -9.9D-13, 2.5D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.118355 1 Zn s 132 -6.940038 2 S s
133 3.380554 2 S px 8 -2.656771 1 Zn s
24 2.185440 1 Zn px 59 -1.297217 1 Zn dzz
57 -1.239458 1 Zn dyy 54 -1.187700 1 Zn dxx
125 0.982048 2 S s 27 0.588135 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.548262D-02
MO Center= -6.1D-01, 9.2D-14, 2.9D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892526 1 Zn dxy 56 0.820785 1 Zn dxz
28 0.587067 1 Zn py 143 -0.569115 2 S py
134 -0.314831 2 S py 16 0.262600 1 Zn py
29 0.254561 1 Zn pz 144 -0.246830 2 S pz
152 -0.245145 2 S dxy 25 -0.243398 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.025973D-02
MO Center= -7.0D-01, 1.3D-12, -2.9D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.707154 1 Zn dxz 55 -0.740241 1 Zn dxy
29 0.708560 1 Zn pz 26 -0.547744 1 Zn pz
144 -0.408691 2 S pz 17 0.379475 1 Zn pz
135 -0.369783 2 S pz 28 -0.307337 1 Zn py
20 0.299398 1 Zn pz 153 -0.263338 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.976336D-02
MO Center= -3.1D-01, -5.7D-15, -1.5D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.129077 1 Zn py 26 0.923815 1 Zn pz
28 -0.892442 1 Zn py 55 0.864899 1 Zn dxy
16 -0.833565 1 Zn py 19 -0.671533 1 Zn py
29 -0.387292 1 Zn pz 56 0.375160 1 Zn dxz
17 -0.361628 1 Zn pz 134 -0.322479 2 S py
Vector 42 Occ=0.000000D+00 E= 5.176237D-02
MO Center= -3.4D-01, 1.0D-12, -2.4D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.041494 1 Zn pz 56 1.099706 1 Zn dxz
25 -0.885786 1 Zn py 29 -0.817510 1 Zn pz
17 -0.779119 1 Zn pz 20 -0.628808 1 Zn pz
144 -0.500431 2 S pz 55 -0.477215 1 Zn dxy
28 0.354679 1 Zn py 16 0.338102 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.852659D-02
MO Center= 4.7D-02, -3.1D-13, 5.3D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.901206 2 S s 7 8.769702 1 Zn s
24 6.101986 1 Zn px 133 4.626486 2 S px
54 1.370657 1 Zn dxx 4 1.052428 1 Zn s
15 -1.022550 1 Zn px 18 -0.921189 1 Zn px
27 -0.835664 1 Zn px 5 0.720167 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.211574D-01
MO Center= 1.1D+00, 5.0D-14, -8.1D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.960944 1 Zn s 132 -5.279718 2 S s
24 4.210854 1 Zn px 125 -3.753156 2 S s
142 3.190750 2 S px 57 -2.592830 1 Zn dyy
59 -2.600466 1 Zn dzz 4 -1.571362 1 Zn s
5 -1.555657 1 Zn s 8 -1.166929 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756722D-01
MO Center= -1.1D+00, 6.2D-13, -1.9D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.083108 1 Zn s 54 -6.367708 1 Zn dxx
132 4.745472 2 S s 57 -3.887946 1 Zn dyy
59 -3.903743 1 Zn dzz 24 -2.949648 1 Zn px
8 -2.568338 1 Zn s 142 -2.515779 2 S px
5 -2.059986 1 Zn s 125 2.069372 2 S s
Vector 46 Occ=0.000000D+00 E= 1.861255D-01
MO Center= 1.4D+00, -4.7D-13, -2.1D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834979 2 S py 134 -2.271808 2 S py
144 1.230636 2 S pz 135 -0.986123 2 S pz
140 -0.983098 2 S py 28 0.510774 1 Zn py
141 -0.426748 2 S pz 29 0.221740 1 Zn pz
152 0.209019 2 S dxy 49 -0.186537 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.109015D-01
MO Center= 1.5D+00, -7.1D-15, 1.4D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695206 2 S pz 135 -2.109869 2 S pz
143 -1.169971 2 S py 134 0.915923 2 S py
141 -0.908961 2 S pz 29 0.448023 1 Zn pz
140 0.394579 2 S py 153 0.327765 2 S dxz
28 -0.194470 1 Zn py 50 -0.156944 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.223549D-01
MO Center= 4.3D-01, -3.3D-15, 6.6D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.193686 1 Zn s 132 -8.232726 2 S s
133 4.238430 2 S px 24 3.942843 1 Zn px
57 -2.610917 1 Zn dyy 59 -2.591783 1 Zn dzz
142 -1.809213 2 S px 125 1.418736 2 S s
8 -1.189557 1 Zn s 139 0.914587 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766144D-01
MO Center= 1.3D+00, 1.6D-15, -4.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075430 2 S dyz 154 -0.574870 2 S dyy
156 0.574846 2 S dzz 58 -0.323939 1 Zn dyz
149 0.206300 2 S dyz 57 0.173208 1 Zn dyy
59 -0.173106 1 Zn dzz 148 -0.110281 2 S dyy
150 0.110273 2 S dzz 84 0.101656 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.891838D-01
MO Center= 1.3D+00, -5.3D-16, -2.5D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.106806 2 S s 155 1.126230 2 S dyz
156 -0.863012 2 S dzz 124 -0.526762 2 S s
132 -0.426839 2 S s 151 -0.401368 2 S dxx
54 -0.373217 1 Zn dxx 58 -0.326574 1 Zn dyz
24 -0.306156 1 Zn px 149 0.211566 2 S dyz
Vector 51 Occ=0.000000D+00 E= 3.000745D-01
MO Center= 1.2D+00, -1.5D-16, -2.3D-14, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.437282 2 S s 132 -2.659880 2 S s
124 -2.191193 2 S s 7 2.126490 1 Zn s
151 -1.877288 2 S dxx 54 -1.863900 1 Zn dxx
154 -1.446236 2 S dyy 156 -1.224961 2 S dzz
24 -1.007369 1 Zn px 59 -0.811280 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.204863D-01
MO Center= 7.9D-01, -1.2D-14, -6.9D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.614205 1 Zn dxy 152 1.314515 2 S dxy
143 -1.095645 2 S py 49 -0.847798 1 Zn dxy
56 0.700366 1 Zn dxz 153 0.570341 2 S dxz
144 -0.475300 2 S pz 31 0.445276 1 Zn dxy
50 -0.367846 1 Zn dxz 146 0.267066 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.316679D-01
MO Center= 7.7D-01, 6.1D-15, -1.3D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.680870 1 Zn dxz 144 -1.275431 2 S pz
153 1.271432 2 S dxz 50 -0.879255 1 Zn dxz
55 -0.729283 1 Zn dxy 143 0.553439 2 S py
152 -0.551638 2 S dxy 32 0.456787 1 Zn dxz
49 0.381477 1 Zn dxy 135 0.340011 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827804D-01
MO Center= -1.7D-01, 3.4D-15, -2.6D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.829407 2 S s 7 -2.820132 1 Zn s
4 2.570580 1 Zn s 5 2.430062 1 Zn s
57 2.168460 1 Zn dyy 142 -2.040224 2 S px
52 -1.585561 1 Zn dyz 59 1.330014 1 Zn dzz
24 -1.302982 1 Zn px 124 -1.172033 2 S s
Vector 55 Occ=0.000000D+00 E= 4.898015D-01
MO Center= -7.6D-01, 5.4D-15, -1.2D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876069 1 Zn dyz 58 -1.070134 1 Zn dyz
51 -1.002984 1 Zn dyy 53 1.002883 1 Zn dzz
34 -0.960278 1 Zn dyz 57 0.572292 1 Zn dyy
59 -0.571881 1 Zn dzz 33 0.513290 1 Zn dyy
35 -0.513426 1 Zn dzz 40 0.489128 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.976229D-01
MO Center= 2.2D-01, 4.7D-15, -5.4D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.042621 2 S s 7 -3.615917 1 Zn s
4 3.300657 1 Zn s 5 2.989932 1 Zn s
142 -2.631623 2 S px 59 2.528703 1 Zn dzz
57 1.871535 1 Zn dyy 24 -1.639033 1 Zn px
124 -1.489694 2 S s 132 1.493029 2 S s
Vector 57 Occ=0.000000D+00 E= 5.631351D-01
MO Center= -4.3D-01, -5.0D-17, -4.2D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.553804 1 Zn dxy 55 -1.353854 1 Zn dxy
31 -1.234561 1 Zn dxy 50 1.107935 1 Zn dxz
152 0.785248 2 S dxy 37 0.632056 1 Zn dxy
56 -0.587349 1 Zn dxz 32 -0.535597 1 Zn dxz
153 0.340672 2 S dxz 134 0.315442 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 0.001249 -0.000000 -0.000000
2 S 2.703590 0.000000 0.000000 -0.001249 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1840.7 date: Thu Nov 4 12:49:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834003062
One electron energy = -3252.126785302106
Coulomb energy = 1055.416251984194
Exchange-Corr. energy = -96.586563582346
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975908
Total iterative time = 59.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, 7.0D-06, 1.1D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, -4.2D-06, -1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892460 1 Zn pz 13 -0.387255 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022580D+00
MO Center= 9.2D-01, 4.1D-03, 2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590722 2 S s 30 0.385750 1 Zn dxx
123 -0.327630 2 S s 125 0.249987 2 S s
33 -0.188167 1 Zn dyy 35 -0.188309 1 Zn dzz
122 -0.184576 2 S s 121 0.089911 2 S s
151 0.071795 2 S dxx 154 0.059605 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, 7.0D-06, -4.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532873 1 Zn dxy 32 0.665151 1 Zn dxz
49 0.181566 1 Zn dxy 50 0.078786 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, 5.2D-06, 9.7D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533313 1 Zn dxz 31 -0.665331 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078408 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516923D-01
MO Center= -7.5D-01, -1.8D-06, 1.3D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222611 1 Zn dyz 33 0.596179 1 Zn dyy
35 -0.546846 1 Zn dzz 52 0.141835 1 Zn dyz
51 0.070116 1 Zn dyy 53 -0.062486 1 Zn dzz
30 -0.047584 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516531D-01
MO Center= -7.5D-01, -6.1D-06, -6.9D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144788 1 Zn dyz 33 -0.612263 1 Zn dyy
35 0.612231 1 Zn dzz 52 0.132710 1 Zn dyz
51 -0.070984 1 Zn dyy 53 0.070965 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393256D-01
MO Center= -3.6D-01, 9.4D-04, -1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874343 1 Zn dxx 35 -0.475902 1 Zn dzz
33 -0.412955 1 Zn dyy 124 -0.284258 2 S s
123 0.154569 2 S s 125 -0.122537 2 S s
48 0.100441 1 Zn dxx 122 0.088045 2 S s
34 0.067292 1 Zn dyz 53 -0.062910 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146269D-01
MO Center= 8.3D-01, 3.8D-03, -1.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453780 2 S px 4 0.323066 1 Zn s
136 0.224695 2 S px 125 0.177749 2 S s
124 0.163140 2 S s 3 0.161655 1 Zn s
129 -0.157275 2 S px 142 0.121588 2 S px
35 -0.090636 1 Zn dzz 123 -0.087131 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847968D-01
MO Center= 1.3D+00, 5.0D-03, -6.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564555 2 S py 137 0.274081 2 S py
141 0.244975 2 S pz 143 0.241541 2 S py
130 -0.185508 2 S py 31 -0.145496 1 Zn dxy
138 0.118930 2 S pz 144 0.104810 2 S pz
127 -0.095157 2 S py 131 -0.080496 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449298D-01
MO Center= 1.3D+00, 4.9D-03, 6.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256431 2 S pz 140 -0.238104 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115179 2 S py 143 -0.111271 2 S py
128 -0.093161 2 S pz 130 0.078269 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577137D-01
MO Center= -8.7D-01, -3.0D-04, -7.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408282 1 Zn s 139 -0.313889 2 S px
15 0.189306 1 Zn px 142 -0.183199 2 S px
18 0.162481 1 Zn px 30 -0.156052 1 Zn dxx
136 -0.153766 2 S px 3 0.149540 1 Zn s
129 0.103112 2 S px 51 -0.091239 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191099D-01
MO Center= -8.1D-01, -1.3D-04, 1.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470581 1 Zn py 16 0.361552 1 Zn py
19 0.301613 1 Zn py 26 0.204203 1 Zn pz
140 -0.158736 2 S py 17 0.156781 1 Zn pz
143 -0.144335 2 S py 20 0.131000 1 Zn pz
152 -0.101721 2 S dxy 137 -0.078994 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136613D-01
MO Center= -8.3D-01, -1.9D-04, -1.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494917 1 Zn pz 17 0.347714 1 Zn pz
20 0.290306 1 Zn pz 25 -0.214757 1 Zn py
141 -0.168392 2 S pz 144 -0.156660 2 S pz
16 -0.150988 1 Zn py 19 -0.125857 1 Zn py
56 -0.088674 1 Zn dxz 153 -0.088725 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356032D-01
MO Center= -7.6D-01, 1.3D-05, 5.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146395 2 S s 24 1.116780 1 Zn px
7 1.093788 1 Zn s 27 0.437762 1 Zn px
125 -0.381592 2 S s 133 0.334355 2 S px
142 0.258633 2 S px 124 -0.233714 2 S s
8 0.225670 1 Zn s 54 -0.201274 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200188D-01
MO Center= -1.3D+00, -1.2D-03, 6.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167722 1 Zn s 4 0.453142 1 Zn s
132 0.208412 2 S s 24 -0.205517 1 Zn px
133 -0.141922 2 S px 5 0.139409 1 Zn s
142 -0.137123 2 S px 48 -0.111793 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107178 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826896D-02
MO Center= -2.5D-01, 1.1D-03, -2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915310 1 Zn py 29 0.397001 1 Zn pz
134 0.294234 2 S py 25 -0.248597 1 Zn py
16 -0.216566 1 Zn py 19 -0.176985 1 Zn py
55 -0.160304 1 Zn dxy 135 0.127654 2 S pz
26 -0.107822 1 Zn pz 152 0.106208 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443278D-02
MO Center= -2.8D-01, 1.2D-03, -2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923974 1 Zn pz 28 -0.400793 1 Zn py
135 0.272057 2 S pz 26 -0.248777 1 Zn pz
17 -0.222059 1 Zn pz 20 -0.181621 1 Zn pz
56 -0.135486 1 Zn dxz 134 -0.117971 2 S py
25 0.107914 1 Zn py 16 0.096359 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736462D-02
MO Center= 1.5D+00, 5.6D-03, 3.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524420 1 Zn s 132 -2.075496 2 S s
24 1.638240 1 Zn px 142 0.838368 2 S px
27 -0.720504 1 Zn px 8 -0.349253 1 Zn s
133 -0.307454 2 S px 54 -0.262997 1 Zn dxx
15 0.148193 1 Zn px 57 -0.144528 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262440D-02
MO Center= -4.0D-01, 8.3D-04, -6.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144120 2 S px 27 -1.148657 1 Zn px
132 -1.067901 2 S s 24 0.977013 1 Zn px
59 0.608353 1 Zn dzz 57 0.598034 1 Zn dyy
54 0.413201 1 Zn dxx 8 0.350384 1 Zn s
142 -0.340958 2 S px 51 0.214185 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865933D-02
MO Center= 4.9D-01, 3.0D-03, -9.0D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009805 2 S py 143 -1.034833 2 S py
135 0.872298 2 S pz 28 -0.636601 1 Zn py
25 -0.490432 1 Zn py 55 0.485097 1 Zn dxy
144 -0.449138 2 S pz 29 -0.276314 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210538 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468477D-02
MO Center= 5.0D-01, 3.0D-03, -1.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009225 2 S pz 144 -1.034832 2 S pz
134 -0.872043 2 S py 29 -0.662208 1 Zn pz
56 0.480581 1 Zn dxz 143 0.449139 2 S py
26 -0.440378 1 Zn pz 28 0.287397 1 Zn py
55 -0.208586 1 Zn dxy 17 0.192016 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372508D-02
MO Center= -6.4D-01, 3.1D-04, -2.3D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197048 1 Zn dyz 57 -0.641714 1 Zn dyy
59 0.641614 1 Zn dzz 155 0.153131 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098734 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078484 1 Zn dyz 51 0.056001 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341947D-02
MO Center= -6.4D-01, 3.0D-04, -3.2D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277517 1 Zn dyz 7 -0.820721 1 Zn s
57 0.663064 1 Zn dyy 59 -0.528536 1 Zn dzz
132 0.418557 2 S s 133 -0.191630 2 S px
8 0.181423 1 Zn s 155 0.166856 2 S dyz
24 -0.124566 1 Zn px 52 -0.110522 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284921D-02
MO Center= -8.0D-03, 1.9D-03, 3.6D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844724 1 Zn s 8 -3.540371 1 Zn s
132 1.588109 2 S s 54 -1.479234 1 Zn dxx
59 -1.306495 1 Zn dzz 57 -1.270234 1 Zn dyy
133 0.866299 2 S px 142 -0.814485 2 S px
27 -0.542786 1 Zn px 48 -0.527521 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164777D-02
MO Center= -4.8D-02, 1.7D-03, -5.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256220 1 Zn s 132 -9.346574 2 S s
133 3.650387 2 S px 24 3.021137 1 Zn px
125 1.600510 2 S s 8 -0.911309 1 Zn s
27 0.881340 1 Zn px 59 -0.647627 1 Zn dzz
57 -0.559607 1 Zn dyy 54 -0.453937 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.780686D-03
MO Center= -5.7D-01, 3.8D-04, -1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661396 1 Zn dxy 28 0.738686 1 Zn py
56 0.720851 1 Zn dxz 134 -0.558635 2 S py
25 -0.419980 1 Zn py 29 0.320496 1 Zn pz
152 -0.314164 2 S dxy 16 0.298525 1 Zn py
143 -0.275299 2 S py 135 -0.242375 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003132D-02
MO Center= -5.8D-01, 4.0D-04, 2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721517 1 Zn dxz 55 -0.746908 1 Zn dxy
29 0.710073 1 Zn pz 135 -0.515747 2 S pz
26 -0.406172 1 Zn pz 144 -0.335802 2 S pz
17 0.317450 1 Zn pz 28 -0.308085 1 Zn py
153 -0.275792 2 S dxz 20 0.252988 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105123D-02
MO Center= -3.7D-01, 9.1D-04, -1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071155 1 Zn pz 56 1.015438 1 Zn dxz
25 -0.897763 1 Zn py 29 -0.829921 1 Zn pz
17 -0.805995 1 Zn pz 20 -0.649652 1 Zn pz
144 -0.487279 2 S pz 55 -0.440170 1 Zn dxy
28 0.359720 1 Zn py 16 0.349408 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.145969D-02
MO Center= -4.0D-01, 8.5D-04, 1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059148 1 Zn py 55 0.990668 1 Zn dxy
26 0.892561 1 Zn pz 28 -0.838246 1 Zn py
16 -0.805292 1 Zn py 19 -0.649135 1 Zn py
143 -0.512787 2 S py 56 0.429395 1 Zn dxz
29 -0.363366 1 Zn pz 17 -0.349022 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554083D-02
MO Center= -6.1D-02, 1.6D-03, -3.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376786 2 S s 7 7.927359 1 Zn s
24 5.810236 1 Zn px 133 4.386224 2 S px
54 1.289435 1 Zn dxx 4 1.049029 1 Zn s
15 -0.999346 1 Zn px 18 -0.896981 1 Zn px
27 -0.821758 1 Zn px 5 0.708368 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152323D-01
MO Center= 8.4D-01, 3.9D-03, 4.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526388 1 Zn s 132 -6.437062 2 S s
24 4.989286 1 Zn px 125 -4.008427 2 S s
142 3.169502 2 S px 59 -2.399090 1 Zn dzz
57 -2.371485 1 Zn dyy 5 -1.353469 1 Zn s
4 -1.340554 1 Zn s 8 -1.063256 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702123D-01
MO Center= -1.1D+00, -8.9D-04, -4.5D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439833 1 Zn s 54 -6.197303 1 Zn dxx
132 4.442521 2 S s 57 -3.932898 1 Zn dyy
59 -3.937959 1 Zn dzz 24 -2.722907 1 Zn px
8 -2.591340 1 Zn s 142 -2.200367 2 S px
5 -2.025274 1 Zn s 125 1.682322 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043330D-01
MO Center= 1.5D+00, 5.4D-03, 9.8D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519324 2 S py 134 -2.023518 2 S py
144 1.093165 2 S pz 135 -0.878030 2 S pz
140 -0.820317 2 S py 152 0.464955 2 S dxy
28 0.416468 1 Zn py 141 -0.355946 2 S pz
55 0.220482 1 Zn dxy 153 0.201756 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132535D-01
MO Center= 1.5D+00, 5.4D-03, 1.8D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616029 2 S pz 135 -2.067519 2 S pz
143 -1.135131 2 S py 134 0.897122 2 S py
141 -0.869800 2 S pz 29 0.428598 1 Zn pz
153 0.398450 2 S dxz 140 0.377417 2 S py
28 -0.185975 1 Zn py 152 -0.172886 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173747D-01
MO Center= 5.3D-01, 3.1D-03, -1.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053328 1 Zn s 132 -8.095856 2 S s
133 4.220878 2 S px 24 3.751488 1 Zn px
57 -2.591039 1 Zn dyy 59 -2.545263 1 Zn dzz
142 -1.869429 2 S px 125 1.609261 2 S s
8 -1.179899 1 Zn s 139 0.882820 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407041D-01
MO Center= 1.3D+00, 5.0D-03, -5.5D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122480 2 S dyz 156 -0.574583 2 S dzz
7 -0.506329 1 Zn s 133 -0.469088 2 S px
154 0.469606 2 S dyy 142 0.464157 2 S px
125 0.390493 2 S s 58 -0.383812 1 Zn dyz
24 -0.323988 1 Zn px 4 -0.234276 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417600D-01
MO Center= 1.3D+00, 4.9D-03, -7.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057515 2 S dyz 154 -0.568173 2 S dyy
156 0.568472 2 S dzz 58 -0.359583 1 Zn dyz
149 0.222164 2 S dyz 57 0.193369 1 Zn dyy
59 -0.193133 1 Zn dzz 148 -0.119364 2 S dyy
150 0.119422 2 S dzz 84 0.095078 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001851D-01
MO Center= 1.2D+00, 4.9D-03, 4.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960724 2 S s 132 -2.401781 2 S s
124 -2.085200 2 S s 7 1.831395 1 Zn s
151 -1.818000 2 S dxx 54 -1.806980 1 Zn dxx
154 -1.292104 2 S dyy 156 -1.171966 2 S dzz
24 -1.107370 1 Zn px 59 -0.793414 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045628D-01
MO Center= 8.2D-01, 3.7D-03, -5.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675144 1 Zn dxy 143 -1.525787 2 S py
152 1.242527 2 S dxy 49 -0.750793 1 Zn dxy
56 0.726898 1 Zn dxz 144 -0.662091 2 S pz
153 0.539173 2 S dxz 134 0.514919 2 S py
31 0.389114 1 Zn dxy 50 -0.325793 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191817D-01
MO Center= 8.1D-01, 3.8D-03, 2.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652622 1 Zn dxz 144 -1.396108 2 S pz
153 1.258195 2 S dxz 50 -0.824472 1 Zn dxz
55 -0.717117 1 Zn dxy 143 0.605805 2 S py
152 -0.545963 2 S dxy 135 0.433401 2 S pz
32 0.428267 1 Zn dxz 49 0.357759 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885408D-01
MO Center= 6.9D-01, 3.5D-03, 4.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564952 2 S s 7 -3.747404 1 Zn s
4 3.525703 1 Zn s 142 -3.290395 2 S px
5 3.145393 1 Zn s 57 2.425173 1 Zn dyy
59 2.122260 1 Zn dzz 24 -2.022194 1 Zn px
124 -1.928294 2 S s 132 1.710851 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894572D-01
MO Center= -7.6D-01, -2.1D-05, -5.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878647 1 Zn dyz 58 -1.071673 1 Zn dyz
51 -1.001276 1 Zn dyy 53 1.000824 1 Zn dzz
34 -0.961675 1 Zn dyz 57 0.572103 1 Zn dyy
59 -0.569988 1 Zn dzz 33 0.512123 1 Zn dyy
35 -0.512747 1 Zn dzz 40 0.488762 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896589D-01
MO Center= -6.4D-01, 2.8D-04, -1.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.364049 2 S s 52 1.917675 1 Zn dyz
59 1.141066 1 Zn dzz 58 -1.095689 1 Zn dyz
7 -1.061824 1 Zn s 53 -1.032479 1 Zn dzz
4 0.989378 1 Zn s 142 -0.986956 2 S px
34 -0.981781 1 Zn dyz 5 0.879641 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, 7.0D-04, 3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580534 1 Zn dxy 55 -1.423848 1 Zn dxy
31 -1.240503 1 Zn dxy 50 1.119789 1 Zn dxz
152 0.707118 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617860 1 Zn dxz 32 -0.538300 1 Zn dxz
134 0.386565 2 S py 153 0.306845 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, 5.7D-06, -3.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974038 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025674 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, -4.5D-06, 5.7D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386826 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832116D-01
MO Center= 1.7D-01, 2.2D-03, -3.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690987 1 Zn dxx 124 0.444057 2 S s
33 -0.356517 1 Zn dyy 35 -0.337673 1 Zn dzz
123 -0.239935 2 S s 125 0.205664 2 S s
122 -0.140083 2 S s 48 0.088226 1 Zn dxx
121 0.066379 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522767D-01
MO Center= -7.5D-01, 2.5D-06, 6.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531496 1 Zn dxz 31 -0.664539 1 Zn dxy
50 0.182713 1 Zn dxz 49 -0.079282 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, -5.5D-06, -1.9D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157675 1 Zn dyz 33 -0.605696 1 Zn dyy
35 0.605602 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069940 1 Zn dyy 53 0.069943 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517272D-01
MO Center= -7.5D-01, 1.6D-08, 9.3D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211141 1 Zn dyz 35 -0.582399 1 Zn dzz
33 0.575115 1 Zn dyy 52 0.139784 1 Zn dyz
51 0.067633 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515949D-01
MO Center= -7.5D-01, -3.5D-06, 3.9D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532726 1 Zn dxy 32 0.665078 1 Zn dxz
49 0.183953 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180757D-01
MO Center= 3.6D-01, 2.7D-03, -3.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660560 1 Zn dxx 124 -0.498157 2 S s
35 -0.342608 1 Zn dzz 33 -0.334497 1 Zn dyy
123 0.265689 2 S s 125 -0.237272 2 S s
122 0.156211 2 S s 121 -0.073863 2 S s
48 0.070925 1 Zn dxx 151 -0.054048 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955965D-01
MO Center= 6.5D-01, 3.4D-03, -1.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405513 2 S px 4 0.355562 1 Zn s
125 0.202986 2 S s 136 0.197300 2 S px
124 0.182853 2 S s 3 0.178574 1 Zn s
129 -0.140756 2 S px 142 0.124448 2 S px
123 -0.097351 2 S s 6 -0.081512 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231355D-01
MO Center= 1.3D+00, 4.9D-03, -9.5D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279196 2 S pz
138 0.254083 2 S pz 140 -0.231618 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121147 2 S py 137 -0.110249 2 S py
128 -0.091123 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552874D-01
MO Center= -6.6D-01, 1.6D-04, -3.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351134 2 S px 4 0.331613 1 Zn s
15 0.204347 1 Zn px 142 -0.187550 2 S px
18 0.177865 1 Zn px 136 -0.164904 2 S px
30 -0.139872 1 Zn dxx 3 0.133245 1 Zn s
129 0.114354 2 S px 24 0.106459 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449194D-01
MO Center= 1.1D+00, 4.5D-03, 1.8D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441055 2 S py 143 0.361409 2 S py
137 0.208009 2 S py 141 0.191380 2 S pz
144 0.156826 2 S pz 130 -0.150746 2 S py
16 0.113886 1 Zn py 31 -0.105200 1 Zn dxy
19 0.098319 1 Zn py 138 0.090261 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117920D-01
MO Center= -7.8D-01, -7.1D-05, -2.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489724 1 Zn pz 17 0.351067 1 Zn pz
20 0.294377 1 Zn pz 25 -0.212511 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152427 1 Zn py 19 -0.127645 1 Zn py
138 -0.083882 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079454D-01
MO Center= -6.0D-01, 3.9D-04, 1.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522430 1 Zn py 16 0.331291 1 Zn py
19 0.277255 1 Zn py 143 -0.266569 2 S py
140 -0.238044 2 S py 26 0.226707 1 Zn pz
17 0.143684 1 Zn pz 20 0.120400 1 Zn pz
144 -0.115672 2 S pz 141 -0.103296 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362798D-01
MO Center= 1.2D-01, 2.1D-03, 1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130848 1 Zn s 24 1.075227 1 Zn px
132 -0.843855 2 S s 8 0.408717 1 Zn s
125 -0.393522 2 S s 27 0.377511 1 Zn px
133 0.258166 2 S px 124 -0.239453 2 S s
142 0.149060 2 S px 139 0.120719 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232760D-01
MO Center= -2.2D+00, -3.5D-03, -8.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859424 1 Zn s 132 0.690474 2 S s
4 0.602946 1 Zn s 24 -0.584990 1 Zn px
142 -0.285831 2 S px 5 0.260119 1 Zn s
27 -0.242500 1 Zn px 133 -0.214600 2 S px
30 -0.171929 1 Zn dxx 125 0.152588 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592339D-02
MO Center= -4.0D-01, 8.6D-04, 4.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937268 1 Zn pz 28 -0.403343 1 Zn py
17 -0.240662 1 Zn pz 26 -0.207141 1 Zn pz
135 0.198682 2 S pz 20 -0.195988 1 Zn pz
56 -0.138802 1 Zn dxz 16 0.103343 1 Zn py
25 0.089233 1 Zn py 134 -0.084635 2 S py
Vector 30 Occ=0.000000D+00 E=-8.561010D-02
MO Center= -1.7D-01, 1.4D-03, -1.5D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838291 1 Zn py 29 0.359713 1 Zn pz
16 -0.279963 1 Zn py 134 0.280330 2 S py
19 -0.226859 1 Zn py 25 -0.135744 1 Zn py
55 -0.123532 1 Zn dxy 135 0.121244 2 S pz
17 -0.120387 1 Zn pz 20 -0.097638 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456306D-02
MO Center= 2.1D+00, 7.0D-03, 5.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029591 1 Zn s 132 -2.667505 2 S s
24 1.794601 1 Zn px 142 0.957235 2 S px
133 -0.513462 2 S px 27 -0.327016 1 Zn px
8 -0.321421 1 Zn s 59 -0.291891 1 Zn dzz
54 -0.227381 1 Zn dxx 57 -0.223240 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880768D-02
MO Center= -7.0D-01, 5.1D-04, 3.6D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749512 2 S s 133 -2.304600 2 S px
24 -1.827819 1 Zn px 7 -1.640778 1 Zn s
27 1.121071 1 Zn px 59 -0.493382 1 Zn dzz
57 -0.401314 1 Zn dyy 8 -0.320618 1 Zn s
54 -0.276554 1 Zn dxx 51 -0.236441 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, 2.3D-03, -1.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862331 2 S py 143 -0.847316 2 S py
135 0.813494 2 S pz 28 -0.755869 1 Zn py
55 0.406407 1 Zn dxy 144 -0.370353 2 S pz
29 -0.329819 1 Zn pz 25 -0.321709 1 Zn py
140 -0.229440 2 S py 56 0.177312 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424869D-02
MO Center= 6.7D-01, 3.4D-03, 9.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030653 2 S pz 144 -0.993235 2 S pz
134 -0.885975 2 S py 29 -0.651447 1 Zn pz
26 -0.469264 1 Zn pz 143 0.433107 2 S py
56 0.365587 1 Zn dxz 28 0.284583 1 Zn py
25 0.204305 1 Zn py 17 0.187205 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.178984D-02
MO Center= 3.9D-01, 2.8D-03, 3.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042808 2 S s 8 -2.159182 1 Zn s
24 -1.443640 1 Zn px 27 -1.006307 1 Zn px
142 -0.802783 2 S px 133 -0.735398 2 S px
59 -0.694899 1 Zn dzz 125 -0.677835 2 S s
58 0.652768 1 Zn dyz 54 -0.609042 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892064D-02
MO Center= -6.7D-01, 2.3D-04, 9.4D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.209975 1 Zn dyz 57 -0.647313 1 Zn dyy
59 0.647068 1 Zn dzz 155 0.120977 2 S dyz
52 -0.108592 1 Zn dyz 40 -0.105117 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064681 2 S dyy
156 0.064731 2 S dzz 51 0.058037 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834309D-02
MO Center= -2.7D-01, 1.2D-03, -1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.865733 2 S s 8 -1.451221 1 Zn s
58 -1.112290 1 Zn dyz 57 -1.050285 1 Zn dyy
24 -0.905256 1 Zn px 7 0.733000 1 Zn s
54 -0.693131 1 Zn dxx 133 -0.630848 2 S px
125 -0.444417 2 S s 27 -0.425518 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439380D-02
MO Center= -1.2D+00, -1.1D-03, 2.0D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073167 1 Zn s 132 -6.892274 2 S s
133 3.367274 2 S px 8 -2.654167 1 Zn s
24 2.170882 1 Zn px 59 -1.301133 1 Zn dzz
57 -1.239214 1 Zn dyy 54 -1.189853 1 Zn dxx
125 0.984930 2 S s 27 0.588636 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546935D-02
MO Center= -6.0D-01, 3.1D-04, -2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892669 1 Zn dxy 56 0.820912 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318658 2 S py 16 0.258697 1 Zn py
29 0.253316 1 Zn pz 144 -0.244939 2 S pz
152 -0.245124 2 S dxy 25 -0.237434 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.025030D-02
MO Center= -7.0D-01, 1.3D-04, -1.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708671 1 Zn dxz 55 -0.740888 1 Zn dxy
29 0.706469 1 Zn pz 26 -0.541917 1 Zn pz
144 -0.404279 2 S pz 17 0.375978 1 Zn pz
135 -0.374493 2 S pz 28 -0.306480 1 Zn py
20 0.296562 1 Zn pz 153 -0.263309 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982041D-02
MO Center= -3.2D-01, 1.1D-03, 8.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127683 1 Zn py 26 0.923369 1 Zn pz
28 -0.895436 1 Zn py 55 0.853949 1 Zn dxy
16 -0.835060 1 Zn py 19 -0.672659 1 Zn py
29 -0.388696 1 Zn pz 56 0.370453 1 Zn dxz
17 -0.362353 1 Zn pz 134 -0.317595 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173915D-02
MO Center= -3.4D-01, 9.9D-04, -1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040907 1 Zn pz 56 1.089269 1 Zn dxz
25 -0.885714 1 Zn py 29 -0.820178 1 Zn pz
17 -0.781161 1 Zn pz 20 -0.630397 1 Zn pz
144 -0.495952 2 S pz 55 -0.472767 1 Zn dxy
28 0.355900 1 Zn py 16 0.339050 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811770D-02
MO Center= 4.0D-02, 1.9D-03, -1.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798783 2 S s 7 8.688222 1 Zn s
24 6.065632 1 Zn px 133 4.594429 2 S px
54 1.350327 1 Zn dxx 4 1.048050 1 Zn s
15 -1.023365 1 Zn px 18 -0.921637 1 Zn px
27 -0.840266 1 Zn px 5 0.716645 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212143D-01
MO Center= 1.1D+00, 4.4D-03, 4.3D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916748 1 Zn s 132 -5.258808 2 S s
24 4.204945 1 Zn px 125 -3.738671 2 S s
142 3.193419 2 S px 57 -2.584788 1 Zn dyy
59 -2.592225 1 Zn dzz 4 -1.559755 1 Zn s
5 -1.546092 1 Zn s 8 -1.160558 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756163D-01
MO Center= -1.1D+00, -9.2D-04, 6.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109245 1 Zn s 54 -6.368905 1 Zn dxx
132 4.715286 2 S s 57 -3.894009 1 Zn dyy
59 -3.909745 1 Zn dzz 24 -2.937842 1 Zn px
8 -2.567685 1 Zn s 142 -2.492132 2 S px
5 -2.075226 1 Zn s 125 2.041024 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862459D-01
MO Center= 1.4D+00, 5.3D-03, 1.3D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834642 2 S py 134 -2.269802 2 S py
144 1.231046 2 S pz 135 -0.985631 2 S pz
140 -0.983708 2 S py 28 0.509125 1 Zn py
141 -0.427209 2 S pz 29 0.221125 1 Zn pz
152 0.208350 2 S dxy 49 -0.184422 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110493D-01
MO Center= 1.5D+00, 5.4D-03, 1.3D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695406 2 S pz 135 -2.107864 2 S pz
143 -1.170671 2 S py 134 0.915586 2 S py
141 -0.909351 2 S pz 29 0.446605 1 Zn pz
140 0.394951 2 S py 153 0.327452 2 S dxz
28 -0.193957 1 Zn py 50 -0.154951 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220270D-01
MO Center= 4.5D-01, 2.9D-03, -4.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152729 1 Zn s 132 -8.168068 2 S s
133 4.232160 2 S px 24 3.926118 1 Zn px
57 -2.611778 1 Zn dyy 59 -2.593023 1 Zn dzz
142 -1.820478 2 S px 125 1.408349 2 S s
8 -1.193318 1 Zn s 139 0.914590 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766949D-01
MO Center= 1.3D+00, 5.0D-03, -1.6D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075393 2 S dyz 154 -0.574850 2 S dyy
156 0.574849 2 S dzz 58 -0.321475 1 Zn dyz
149 0.206295 2 S dyz 57 0.171903 1 Zn dyy
59 -0.171784 1 Zn dzz 148 -0.110280 2 S dyy
150 0.110274 2 S dzz 84 0.101054 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892477D-01
MO Center= 1.3D+00, 5.0D-03, -2.3D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156037 2 S s 155 1.124794 2 S dyz
156 -0.871229 2 S dzz 124 -0.540619 2 S s
132 -0.456283 2 S s 151 -0.412798 2 S dxx
54 -0.380747 1 Zn dxx 58 -0.323596 1 Zn dyz
24 -0.304961 1 Zn px 149 0.211263 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999369D-01
MO Center= 1.2D+00, 4.7D-03, -4.0D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417634 2 S s 132 -2.699502 2 S s
124 -2.189419 2 S s 7 2.149412 1 Zn s
151 -1.874847 2 S dxx 54 -1.842793 1 Zn dxx
154 -1.449199 2 S dyy 156 -1.221690 2 S dzz
24 -0.980057 1 Zn px 59 -0.808103 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203335D-01
MO Center= 7.9D-01, 3.7D-03, -9.5D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611255 1 Zn dxy 152 1.316080 2 S dxy
143 -1.086930 2 S py 49 -0.846265 1 Zn dxy
56 0.699058 1 Zn dxz 153 0.570996 2 S dxz
144 -0.471515 2 S pz 31 0.443533 1 Zn dxy
50 -0.367166 1 Zn dxz 146 0.266959 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314897D-01
MO Center= 7.7D-01, 3.7D-03, -1.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677715 1 Zn dxz 144 -1.267436 2 S pz
153 1.273229 2 S dxz 50 -0.877278 1 Zn dxz
55 -0.727873 1 Zn dxy 143 0.549931 2 S py
152 -0.552387 2 S dxy 32 0.454904 1 Zn dxz
49 0.380599 1 Zn dxy 135 0.335954 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827352D-01
MO Center= -1.4D-01, 1.5D-03, 4.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914306 2 S s 7 -2.868410 1 Zn s
4 2.602033 1 Zn s 5 2.457236 1 Zn s
57 2.188278 1 Zn dyy 142 -2.082068 2 S px
52 -1.563997 1 Zn dyz 59 1.360851 1 Zn dzz
24 -1.331260 1 Zn px 124 -1.195438 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899129D-01
MO Center= -7.6D-01, -2.6D-05, -2.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876071 1 Zn dyz 58 -1.070653 1 Zn dyz
51 -1.002985 1 Zn dyy 53 1.002917 1 Zn dzz
34 -0.960219 1 Zn dyz 57 0.572515 1 Zn dyy
59 -0.572230 1 Zn dzz 33 0.513283 1 Zn dyy
35 -0.513387 1 Zn dzz 40 0.489087 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973311D-01
MO Center= 1.9D-01, 2.3D-03, -1.0D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938147 2 S s 7 -3.534746 1 Zn s
4 3.211789 1 Zn s 5 2.905293 1 Zn s
142 -2.592538 2 S px 59 2.480247 1 Zn dzz
57 1.808365 1 Zn dyy 24 -1.616719 1 Zn px
124 -1.467366 2 S s 132 1.470439 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623606D-01
MO Center= -4.3D-01, 7.8D-04, 2.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551909 1 Zn dxy 55 -1.355353 1 Zn dxy
31 -1.234692 1 Zn dxy 50 1.107174 1 Zn dxz
152 0.779048 2 S dxy 37 0.631598 1 Zn dxy
56 -0.588031 1 Zn dxz 32 -0.535684 1 Zn dxz
153 0.338003 2 S dxz 134 0.315264 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 -0.000004 -0.000000 0.000000
2 S 2.713590 0.010000 0.000000 0.000004 0.000000 -0.000000
atom: 2 xyz: 2(-) wall time: 1925.7 date: Thu Nov 4 12:50:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834003058
One electron energy = -3252.126785302126
Coulomb energy = 1055.416251984218
Exchange-Corr. energy = -96.586563582347
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975908
Total iterative time = 59.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, -7.0D-06, -1.1D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, 4.2D-06, 1.3D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892460 1 Zn pz 13 -0.387255 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022580D+00
MO Center= 9.2D-01, -4.1D-03, -2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590722 2 S s 30 0.385750 1 Zn dxx
123 -0.327630 2 S s 125 0.249987 2 S s
33 -0.188167 1 Zn dyy 35 -0.188309 1 Zn dzz
122 -0.184576 2 S s 121 0.089911 2 S s
151 0.071795 2 S dxx 154 0.059605 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, -7.0D-06, 4.0D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532873 1 Zn dxy 32 0.665151 1 Zn dxz
49 0.181566 1 Zn dxy 50 0.078786 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, -5.2D-06, -9.7D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533313 1 Zn dxz 31 -0.665331 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078408 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516923D-01
MO Center= -7.5D-01, 1.8D-06, -1.3D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222611 1 Zn dyz 33 0.596179 1 Zn dyy
35 -0.546846 1 Zn dzz 52 0.141835 1 Zn dyz
51 0.070116 1 Zn dyy 53 -0.062486 1 Zn dzz
30 -0.047584 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516531D-01
MO Center= -7.5D-01, 6.1D-06, 6.9D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144788 1 Zn dyz 33 -0.612263 1 Zn dyy
35 0.612231 1 Zn dzz 52 0.132710 1 Zn dyz
51 -0.070984 1 Zn dyy 53 0.070965 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393256D-01
MO Center= -3.6D-01, -9.4D-04, 1.2D-07, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874343 1 Zn dxx 35 -0.475902 1 Zn dzz
33 -0.412955 1 Zn dyy 124 -0.284258 2 S s
123 0.154569 2 S s 125 -0.122537 2 S s
48 0.100441 1 Zn dxx 122 0.088045 2 S s
34 0.067292 1 Zn dyz 53 -0.062910 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146269D-01
MO Center= 8.3D-01, -3.8D-03, 1.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453780 2 S px 4 0.323066 1 Zn s
136 0.224695 2 S px 125 0.177749 2 S s
124 0.163140 2 S s 3 0.161655 1 Zn s
129 -0.157275 2 S px 142 0.121588 2 S px
35 -0.090636 1 Zn dzz 123 -0.087131 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847968D-01
MO Center= 1.3D+00, -5.0D-03, 6.6D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564555 2 S py 137 0.274081 2 S py
141 0.244975 2 S pz 143 0.241541 2 S py
130 -0.185508 2 S py 31 -0.145496 1 Zn dxy
138 0.118930 2 S pz 144 0.104810 2 S pz
127 -0.095157 2 S py 131 -0.080496 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449298D-01
MO Center= 1.3D+00, -4.9D-03, -6.1D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256431 2 S pz 140 -0.238104 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115179 2 S py 143 -0.111271 2 S py
128 -0.093161 2 S pz 130 0.078269 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577137D-01
MO Center= -8.7D-01, 3.0D-04, 7.0D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408282 1 Zn s 139 -0.313889 2 S px
15 0.189306 1 Zn px 142 -0.183199 2 S px
18 0.162481 1 Zn px 30 -0.156052 1 Zn dxx
136 -0.153766 2 S px 3 0.149540 1 Zn s
129 0.103112 2 S px 51 -0.091239 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191099D-01
MO Center= -8.1D-01, 1.3D-04, -1.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470581 1 Zn py 16 0.361552 1 Zn py
19 0.301613 1 Zn py 26 0.204203 1 Zn pz
140 -0.158736 2 S py 17 0.156781 1 Zn pz
143 -0.144335 2 S py 20 0.131000 1 Zn pz
152 -0.101721 2 S dxy 137 -0.078994 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136613D-01
MO Center= -8.3D-01, 1.9D-04, 1.6D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494917 1 Zn pz 17 0.347714 1 Zn pz
20 0.290306 1 Zn pz 25 -0.214757 1 Zn py
141 -0.168392 2 S pz 144 -0.156660 2 S pz
16 -0.150988 1 Zn py 19 -0.125857 1 Zn py
56 -0.088674 1 Zn dxz 153 -0.088725 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356032D-01
MO Center= -7.6D-01, -1.3D-05, -5.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146395 2 S s 24 1.116780 1 Zn px
7 1.093788 1 Zn s 27 0.437762 1 Zn px
125 -0.381592 2 S s 133 0.334355 2 S px
142 0.258633 2 S px 124 -0.233714 2 S s
8 0.225670 1 Zn s 54 -0.201274 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200188D-01
MO Center= -1.3D+00, 1.2D-03, -6.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167722 1 Zn s 4 0.453142 1 Zn s
132 0.208412 2 S s 24 -0.205517 1 Zn px
133 -0.141922 2 S px 5 0.139409 1 Zn s
142 -0.137123 2 S px 48 -0.111793 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107178 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826896D-02
MO Center= -2.5D-01, -1.1D-03, 2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915310 1 Zn py 29 0.397001 1 Zn pz
134 0.294234 2 S py 25 -0.248597 1 Zn py
16 -0.216566 1 Zn py 19 -0.176985 1 Zn py
55 -0.160304 1 Zn dxy 135 0.127654 2 S pz
26 -0.107822 1 Zn pz 152 0.106208 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443278D-02
MO Center= -2.8D-01, -1.2D-03, 2.9D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923974 1 Zn pz 28 -0.400793 1 Zn py
135 0.272057 2 S pz 26 -0.248777 1 Zn pz
17 -0.222059 1 Zn pz 20 -0.181621 1 Zn pz
56 -0.135486 1 Zn dxz 134 -0.117971 2 S py
25 0.107914 1 Zn py 16 0.096359 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736462D-02
MO Center= 1.5D+00, -5.6D-03, -3.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524420 1 Zn s 132 -2.075496 2 S s
24 1.638240 1 Zn px 142 0.838368 2 S px
27 -0.720504 1 Zn px 8 -0.349253 1 Zn s
133 -0.307454 2 S px 54 -0.262997 1 Zn dxx
15 0.148193 1 Zn px 57 -0.144528 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262440D-02
MO Center= -4.0D-01, -8.3D-04, 6.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144120 2 S px 27 -1.148657 1 Zn px
132 -1.067901 2 S s 24 0.977013 1 Zn px
59 0.608353 1 Zn dzz 57 0.598034 1 Zn dyy
54 0.413201 1 Zn dxx 8 0.350384 1 Zn s
142 -0.340958 2 S px 51 0.214185 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865933D-02
MO Center= 4.9D-01, -3.0D-03, 9.0D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009805 2 S py 143 -1.034833 2 S py
135 0.872298 2 S pz 28 -0.636601 1 Zn py
25 -0.490432 1 Zn py 55 0.485097 1 Zn dxy
144 -0.449138 2 S pz 29 -0.276314 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210538 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468477D-02
MO Center= 5.0D-01, -3.0D-03, 1.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009225 2 S pz 144 -1.034832 2 S pz
134 -0.872043 2 S py 29 -0.662208 1 Zn pz
56 0.480581 1 Zn dxz 143 0.449139 2 S py
26 -0.440378 1 Zn pz 28 0.287397 1 Zn py
55 -0.208586 1 Zn dxy 17 0.192016 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372508D-02
MO Center= -6.4D-01, -3.1D-04, 2.3D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197048 1 Zn dyz 57 -0.641714 1 Zn dyy
59 0.641614 1 Zn dzz 155 0.153131 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098734 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078484 1 Zn dyz 51 0.056001 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341947D-02
MO Center= -6.4D-01, -3.0D-04, 3.2D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277517 1 Zn dyz 7 -0.820721 1 Zn s
57 0.663064 1 Zn dyy 59 -0.528536 1 Zn dzz
132 0.418557 2 S s 133 -0.191630 2 S px
8 0.181423 1 Zn s 155 0.166856 2 S dyz
24 -0.124566 1 Zn px 52 -0.110522 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284921D-02
MO Center= -8.0D-03, -1.9D-03, -3.6D-05, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844724 1 Zn s 8 -3.540371 1 Zn s
132 1.588109 2 S s 54 -1.479234 1 Zn dxx
59 -1.306495 1 Zn dzz 57 -1.270234 1 Zn dyy
133 0.866299 2 S px 142 -0.814485 2 S px
27 -0.542786 1 Zn px 48 -0.527521 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164777D-02
MO Center= -4.8D-02, -1.7D-03, 5.0D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256220 1 Zn s 132 -9.346574 2 S s
133 3.650387 2 S px 24 3.021137 1 Zn px
125 1.600510 2 S s 8 -0.911309 1 Zn s
27 0.881340 1 Zn px 59 -0.647627 1 Zn dzz
57 -0.559607 1 Zn dyy 54 -0.453937 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.780686D-03
MO Center= -5.7D-01, -3.8D-04, 1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661396 1 Zn dxy 28 0.738686 1 Zn py
56 0.720851 1 Zn dxz 134 -0.558635 2 S py
25 -0.419980 1 Zn py 29 0.320496 1 Zn pz
152 -0.314164 2 S dxy 16 0.298525 1 Zn py
143 -0.275299 2 S py 135 -0.242375 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003132D-02
MO Center= -5.8D-01, -4.0D-04, -2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721517 1 Zn dxz 55 -0.746908 1 Zn dxy
29 0.710073 1 Zn pz 135 -0.515747 2 S pz
26 -0.406172 1 Zn pz 144 -0.335802 2 S pz
17 0.317450 1 Zn pz 28 -0.308085 1 Zn py
153 -0.275792 2 S dxz 20 0.252988 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105123D-02
MO Center= -3.7D-01, -9.1D-04, 1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071155 1 Zn pz 56 1.015438 1 Zn dxz
25 -0.897763 1 Zn py 29 -0.829921 1 Zn pz
17 -0.805995 1 Zn pz 20 -0.649652 1 Zn pz
144 -0.487279 2 S pz 55 -0.440170 1 Zn dxy
28 0.359720 1 Zn py 16 0.349408 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.145969D-02
MO Center= -4.0D-01, -8.5D-04, -1.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059148 1 Zn py 55 0.990668 1 Zn dxy
26 0.892561 1 Zn pz 28 -0.838246 1 Zn py
16 -0.805292 1 Zn py 19 -0.649135 1 Zn py
143 -0.512787 2 S py 56 0.429395 1 Zn dxz
29 -0.363366 1 Zn pz 17 -0.349022 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.554083D-02
MO Center= -6.1D-02, -1.6D-03, 3.8D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376786 2 S s 7 7.927359 1 Zn s
24 5.810236 1 Zn px 133 4.386224 2 S px
54 1.289435 1 Zn dxx 4 1.049029 1 Zn s
15 -0.999346 1 Zn px 18 -0.896981 1 Zn px
27 -0.821758 1 Zn px 5 0.708368 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152323D-01
MO Center= 8.4D-01, -3.9D-03, -4.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526388 1 Zn s 132 -6.437062 2 S s
24 4.989286 1 Zn px 125 -4.008427 2 S s
142 3.169502 2 S px 59 -2.399090 1 Zn dzz
57 -2.371485 1 Zn dyy 5 -1.353469 1 Zn s
4 -1.340554 1 Zn s 8 -1.063256 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702123D-01
MO Center= -1.1D+00, 8.9D-04, 4.5D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439833 1 Zn s 54 -6.197303 1 Zn dxx
132 4.442521 2 S s 57 -3.932898 1 Zn dyy
59 -3.937959 1 Zn dzz 24 -2.722907 1 Zn px
8 -2.591340 1 Zn s 142 -2.200367 2 S px
5 -2.025274 1 Zn s 125 1.682322 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043330D-01
MO Center= 1.5D+00, -5.4D-03, -9.8D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519324 2 S py 134 -2.023518 2 S py
144 1.093165 2 S pz 135 -0.878030 2 S pz
140 -0.820317 2 S py 152 0.464955 2 S dxy
28 0.416468 1 Zn py 141 -0.355946 2 S pz
55 0.220482 1 Zn dxy 153 0.201756 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132535D-01
MO Center= 1.5D+00, -5.4D-03, -1.8D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616029 2 S pz 135 -2.067519 2 S pz
143 -1.135131 2 S py 134 0.897122 2 S py
141 -0.869800 2 S pz 29 0.428598 1 Zn pz
153 0.398450 2 S dxz 140 0.377417 2 S py
28 -0.185975 1 Zn py 152 -0.172886 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173747D-01
MO Center= 5.3D-01, -3.1D-03, 1.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053328 1 Zn s 132 -8.095856 2 S s
133 4.220878 2 S px 24 3.751488 1 Zn px
57 -2.591039 1 Zn dyy 59 -2.545263 1 Zn dzz
142 -1.869429 2 S px 125 1.609261 2 S s
8 -1.179899 1 Zn s 139 0.882820 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407041D-01
MO Center= 1.3D+00, -5.0D-03, 5.5D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122480 2 S dyz 156 -0.574583 2 S dzz
7 -0.506329 1 Zn s 133 -0.469088 2 S px
154 0.469606 2 S dyy 142 0.464157 2 S px
125 0.390493 2 S s 58 -0.383812 1 Zn dyz
24 -0.323988 1 Zn px 4 -0.234276 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417600D-01
MO Center= 1.3D+00, -4.9D-03, 7.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057515 2 S dyz 154 -0.568173 2 S dyy
156 0.568472 2 S dzz 58 -0.359583 1 Zn dyz
149 0.222164 2 S dyz 57 0.193369 1 Zn dyy
59 -0.193133 1 Zn dzz 148 -0.119364 2 S dyy
150 0.119422 2 S dzz 84 0.095078 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001851D-01
MO Center= 1.2D+00, -4.9D-03, -4.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960724 2 S s 132 -2.401781 2 S s
124 -2.085200 2 S s 7 1.831395 1 Zn s
151 -1.818000 2 S dxx 54 -1.806980 1 Zn dxx
154 -1.292104 2 S dyy 156 -1.171966 2 S dzz
24 -1.107370 1 Zn px 59 -0.793414 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045628D-01
MO Center= 8.2D-01, -3.7D-03, 5.3D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675144 1 Zn dxy 143 -1.525787 2 S py
152 1.242527 2 S dxy 49 -0.750793 1 Zn dxy
56 0.726898 1 Zn dxz 144 -0.662091 2 S pz
153 0.539173 2 S dxz 134 0.514919 2 S py
31 0.389114 1 Zn dxy 50 -0.325793 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191817D-01
MO Center= 8.1D-01, -3.8D-03, -2.2D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652622 1 Zn dxz 144 -1.396108 2 S pz
153 1.258195 2 S dxz 50 -0.824472 1 Zn dxz
55 -0.717117 1 Zn dxy 143 0.605805 2 S py
152 -0.545963 2 S dxy 135 0.433401 2 S pz
32 0.428267 1 Zn dxz 49 0.357759 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885408D-01
MO Center= 6.9D-01, -3.5D-03, -4.4D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.564952 2 S s 7 -3.747404 1 Zn s
4 3.525703 1 Zn s 142 -3.290395 2 S px
5 3.145393 1 Zn s 57 2.425173 1 Zn dyy
59 2.122260 1 Zn dzz 24 -2.022194 1 Zn px
124 -1.928294 2 S s 132 1.710851 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894572D-01
MO Center= -7.6D-01, 2.1D-05, 5.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878647 1 Zn dyz 58 -1.071673 1 Zn dyz
51 -1.001276 1 Zn dyy 53 1.000824 1 Zn dzz
34 -0.961675 1 Zn dyz 57 0.572103 1 Zn dyy
59 -0.569988 1 Zn dzz 33 0.512123 1 Zn dyy
35 -0.512747 1 Zn dzz 40 0.488762 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896589D-01
MO Center= -6.4D-01, -2.8D-04, 1.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.364049 2 S s 52 1.917675 1 Zn dyz
59 1.141066 1 Zn dzz 58 -1.095689 1 Zn dyz
7 -1.061824 1 Zn s 53 -1.032479 1 Zn dzz
4 0.989378 1 Zn s 142 -0.986956 2 S px
34 -0.981781 1 Zn dyz 5 0.879641 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, -7.0D-04, -3.2D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580534 1 Zn dxy 55 -1.423848 1 Zn dxy
31 -1.240503 1 Zn dxy 50 1.119789 1 Zn dxz
152 0.707118 2 S dxy 37 0.632672 1 Zn dxy
56 -0.617860 1 Zn dxz 32 -0.538300 1 Zn dxz
134 0.386565 2 S py 153 0.306845 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, -5.7D-06, 3.1D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974038 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025674 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, 4.5D-06, -5.7D-07, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386826 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832116D-01
MO Center= 1.7D-01, -2.2D-03, 3.5D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690987 1 Zn dxx 124 0.444057 2 S s
33 -0.356517 1 Zn dyy 35 -0.337673 1 Zn dzz
123 -0.239935 2 S s 125 0.205664 2 S s
122 -0.140083 2 S s 48 0.088226 1 Zn dxx
121 0.066379 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522767D-01
MO Center= -7.5D-01, -2.5D-06, -6.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531496 1 Zn dxz 31 -0.664539 1 Zn dxy
50 0.182713 1 Zn dxz 49 -0.079282 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517286D-01
MO Center= -7.5D-01, 5.5D-06, 1.9D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157675 1 Zn dyz 33 -0.605696 1 Zn dyy
35 0.605602 1 Zn dzz 52 0.133690 1 Zn dyz
51 -0.069940 1 Zn dyy 53 0.069943 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517272D-01
MO Center= -7.5D-01, -1.6D-08, -9.3D-07, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211141 1 Zn dyz 35 -0.582399 1 Zn dzz
33 0.575115 1 Zn dyy 52 0.139784 1 Zn dyz
51 0.067633 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515949D-01
MO Center= -7.5D-01, 3.5D-06, -3.9D-08, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532726 1 Zn dxy 32 0.665078 1 Zn dxz
49 0.183953 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180757D-01
MO Center= 3.6D-01, -2.7D-03, 3.1D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660560 1 Zn dxx 124 -0.498157 2 S s
35 -0.342608 1 Zn dzz 33 -0.334497 1 Zn dyy
123 0.265689 2 S s 125 -0.237272 2 S s
122 0.156211 2 S s 121 -0.073863 2 S s
48 0.070925 1 Zn dxx 151 -0.054048 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955965D-01
MO Center= 6.5D-01, -3.4D-03, 1.9D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405513 2 S px 4 0.355562 1 Zn s
125 0.202986 2 S s 136 0.197300 2 S px
124 0.182853 2 S s 3 0.178574 1 Zn s
129 -0.140756 2 S px 142 0.124448 2 S px
123 -0.097351 2 S s 6 -0.081512 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231355D-01
MO Center= 1.3D+00, -4.9D-03, 9.5D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279196 2 S pz
138 0.254083 2 S pz 140 -0.231618 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121147 2 S py 137 -0.110249 2 S py
128 -0.091123 2 S pz 17 0.081255 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552874D-01
MO Center= -6.6D-01, -1.6D-04, 3.6D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351134 2 S px 4 0.331613 1 Zn s
15 0.204347 1 Zn px 142 -0.187550 2 S px
18 0.177865 1 Zn px 136 -0.164904 2 S px
30 -0.139872 1 Zn dxx 3 0.133245 1 Zn s
129 0.114354 2 S px 24 0.106459 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449194D-01
MO Center= 1.1D+00, -4.5D-03, -1.8D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441055 2 S py 143 0.361409 2 S py
137 0.208009 2 S py 141 0.191380 2 S pz
144 0.156826 2 S pz 130 -0.150746 2 S py
16 0.113886 1 Zn py 31 -0.105200 1 Zn dxy
19 0.098319 1 Zn py 138 0.090261 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117920D-01
MO Center= -7.8D-01, 7.1D-05, 2.3D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489724 1 Zn pz 17 0.351067 1 Zn pz
20 0.294377 1 Zn pz 25 -0.212511 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152427 1 Zn py 19 -0.127645 1 Zn py
138 -0.083882 2 S pz 153 -0.083109 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079454D-01
MO Center= -6.0D-01, -3.9D-04, -1.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522430 1 Zn py 16 0.331291 1 Zn py
19 0.277255 1 Zn py 143 -0.266569 2 S py
140 -0.238044 2 S py 26 0.226707 1 Zn pz
17 0.143684 1 Zn pz 20 0.120400 1 Zn pz
144 -0.115672 2 S pz 141 -0.103296 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362798D-01
MO Center= 1.2D-01, -2.1D-03, -1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130848 1 Zn s 24 1.075227 1 Zn px
132 -0.843855 2 S s 8 0.408717 1 Zn s
125 -0.393522 2 S s 27 0.377511 1 Zn px
133 0.258166 2 S px 124 -0.239453 2 S s
142 0.149060 2 S px 139 0.120719 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232760D-01
MO Center= -2.2D+00, 3.5D-03, 8.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859424 1 Zn s 132 0.690474 2 S s
4 0.602946 1 Zn s 24 -0.584990 1 Zn px
142 -0.285831 2 S px 5 0.260119 1 Zn s
27 -0.242500 1 Zn px 133 -0.214600 2 S px
30 -0.171929 1 Zn dxx 125 0.152588 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592339D-02
MO Center= -4.0D-01, -8.6D-04, -4.5D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937268 1 Zn pz 28 -0.403343 1 Zn py
17 -0.240662 1 Zn pz 26 -0.207141 1 Zn pz
135 0.198682 2 S pz 20 -0.195988 1 Zn pz
56 -0.138802 1 Zn dxz 16 0.103343 1 Zn py
25 0.089233 1 Zn py 134 -0.084635 2 S py
Vector 30 Occ=0.000000D+00 E=-8.561010D-02
MO Center= -1.7D-01, -1.4D-03, 1.5D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838291 1 Zn py 29 0.359712 1 Zn pz
16 -0.279963 1 Zn py 134 0.280330 2 S py
19 -0.226859 1 Zn py 25 -0.135744 1 Zn py
55 -0.123532 1 Zn dxy 135 0.121244 2 S pz
17 -0.120387 1 Zn pz 20 -0.097638 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456306D-02
MO Center= 2.1D+00, -7.0D-03, -5.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029591 1 Zn s 132 -2.667505 2 S s
24 1.794601 1 Zn px 142 0.957235 2 S px
133 -0.513462 2 S px 27 -0.327016 1 Zn px
8 -0.321421 1 Zn s 59 -0.291891 1 Zn dzz
54 -0.227381 1 Zn dxx 57 -0.223240 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880768D-02
MO Center= -7.0D-01, -5.1D-04, -3.6D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749512 2 S s 133 -2.304600 2 S px
24 -1.827819 1 Zn px 7 -1.640778 1 Zn s
27 1.121071 1 Zn px 59 -0.493382 1 Zn dzz
57 -0.401314 1 Zn dyy 8 -0.320618 1 Zn s
54 -0.276554 1 Zn dxx 51 -0.236441 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662732D-02
MO Center= 3.6D-01, -2.3D-03, 1.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862331 2 S py 143 -0.847316 2 S py
135 0.813494 2 S pz 28 -0.755869 1 Zn py
55 0.406407 1 Zn dxy 144 -0.370353 2 S pz
29 -0.329819 1 Zn pz 25 -0.321709 1 Zn py
140 -0.229440 2 S py 56 0.177312 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424869D-02
MO Center= 6.7D-01, -3.4D-03, -9.5D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030653 2 S pz 144 -0.993235 2 S pz
134 -0.885975 2 S py 29 -0.651447 1 Zn pz
26 -0.469264 1 Zn pz 143 0.433107 2 S py
56 0.365587 1 Zn dxz 28 0.284583 1 Zn py
25 0.204305 1 Zn py 17 0.187205 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.178984D-02
MO Center= 3.9D-01, -2.8D-03, -3.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042808 2 S s 8 -2.159182 1 Zn s
24 -1.443640 1 Zn px 27 -1.006307 1 Zn px
142 -0.802783 2 S px 133 -0.735398 2 S px
59 -0.694899 1 Zn dzz 125 -0.677835 2 S s
58 0.652768 1 Zn dyz 54 -0.609042 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892064D-02
MO Center= -6.7D-01, -2.3D-04, -9.4D-06, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.209975 1 Zn dyz 57 -0.647313 1 Zn dyy
59 0.647068 1 Zn dzz 155 0.120977 2 S dyz
52 -0.108592 1 Zn dyz 40 -0.105117 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064681 2 S dyy
156 0.064731 2 S dzz 51 0.058037 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834309D-02
MO Center= -2.7D-01, -1.2D-03, 1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.865733 2 S s 8 -1.451221 1 Zn s
58 -1.112290 1 Zn dyz 57 -1.050285 1 Zn dyy
24 -0.905256 1 Zn px 7 0.733000 1 Zn s
54 -0.693131 1 Zn dxx 133 -0.630848 2 S px
125 -0.444417 2 S s 27 -0.425518 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439380D-02
MO Center= -1.2D+00, 1.1D-03, -2.0D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073167 1 Zn s 132 -6.892274 2 S s
133 3.367274 2 S px 8 -2.654167 1 Zn s
24 2.170882 1 Zn px 59 -1.301133 1 Zn dzz
57 -1.239214 1 Zn dyy 54 -1.189853 1 Zn dxx
125 0.984930 2 S s 27 0.588636 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546935D-02
MO Center= -6.0D-01, -3.1D-04, 2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892669 1 Zn dxy 56 0.820912 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318658 2 S py 16 0.258697 1 Zn py
29 0.253316 1 Zn pz 144 -0.244939 2 S pz
152 -0.245124 2 S dxy 25 -0.237434 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.025030D-02
MO Center= -7.0D-01, -1.3D-04, 1.9D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708671 1 Zn dxz 55 -0.740888 1 Zn dxy
29 0.706469 1 Zn pz 26 -0.541917 1 Zn pz
144 -0.404279 2 S pz 17 0.375978 1 Zn pz
135 -0.374493 2 S pz 28 -0.306480 1 Zn py
20 0.296562 1 Zn pz 153 -0.263309 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982041D-02
MO Center= -3.2D-01, -1.1D-03, -8.5D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127683 1 Zn py 26 0.923369 1 Zn pz
28 -0.895436 1 Zn py 55 0.853949 1 Zn dxy
16 -0.835060 1 Zn py 19 -0.672659 1 Zn py
29 -0.388696 1 Zn pz 56 0.370453 1 Zn dxz
17 -0.362353 1 Zn pz 134 -0.317595 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173915D-02
MO Center= -3.4D-01, -9.9D-04, 1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040907 1 Zn pz 56 1.089269 1 Zn dxz
25 -0.885714 1 Zn py 29 -0.820178 1 Zn pz
17 -0.781161 1 Zn pz 20 -0.630397 1 Zn pz
144 -0.495952 2 S pz 55 -0.472767 1 Zn dxy
28 0.355900 1 Zn py 16 0.339050 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811770D-02
MO Center= 4.0D-02, -1.9D-03, 1.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798783 2 S s 7 8.688222 1 Zn s
24 6.065632 1 Zn px 133 4.594429 2 S px
54 1.350327 1 Zn dxx 4 1.048050 1 Zn s
15 -1.023365 1 Zn px 18 -0.921637 1 Zn px
27 -0.840266 1 Zn px 5 0.716645 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212143D-01
MO Center= 1.1D+00, -4.4D-03, -4.3D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916748 1 Zn s 132 -5.258808 2 S s
24 4.204945 1 Zn px 125 -3.738671 2 S s
142 3.193419 2 S px 57 -2.584788 1 Zn dyy
59 -2.592225 1 Zn dzz 4 -1.559755 1 Zn s
5 -1.546092 1 Zn s 8 -1.160558 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756163D-01
MO Center= -1.1D+00, 9.2D-04, -6.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109245 1 Zn s 54 -6.368905 1 Zn dxx
132 4.715286 2 S s 57 -3.894009 1 Zn dyy
59 -3.909745 1 Zn dzz 24 -2.937842 1 Zn px
8 -2.567685 1 Zn s 142 -2.492132 2 S px
5 -2.075226 1 Zn s 125 2.041024 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862459D-01
MO Center= 1.4D+00, -5.3D-03, -1.3D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834642 2 S py 134 -2.269802 2 S py
144 1.231046 2 S pz 135 -0.985631 2 S pz
140 -0.983708 2 S py 28 0.509125 1 Zn py
141 -0.427209 2 S pz 29 0.221125 1 Zn pz
152 0.208350 2 S dxy 49 -0.184422 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110493D-01
MO Center= 1.5D+00, -5.4D-03, -1.3D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695406 2 S pz 135 -2.107864 2 S pz
143 -1.170671 2 S py 134 0.915586 2 S py
141 -0.909351 2 S pz 29 0.446605 1 Zn pz
140 0.394951 2 S py 153 0.327452 2 S dxz
28 -0.193957 1 Zn py 50 -0.154951 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220270D-01
MO Center= 4.5D-01, -2.9D-03, 4.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152729 1 Zn s 132 -8.168068 2 S s
133 4.232160 2 S px 24 3.926118 1 Zn px
57 -2.611778 1 Zn dyy 59 -2.593023 1 Zn dzz
142 -1.820478 2 S px 125 1.408349 2 S s
8 -1.193318 1 Zn s 139 0.914590 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766949D-01
MO Center= 1.3D+00, -5.0D-03, 1.6D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075393 2 S dyz 154 -0.574850 2 S dyy
156 0.574849 2 S dzz 58 -0.321475 1 Zn dyz
149 0.206295 2 S dyz 57 0.171903 1 Zn dyy
59 -0.171784 1 Zn dzz 148 -0.110280 2 S dyy
150 0.110274 2 S dzz 84 0.101054 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892477D-01
MO Center= 1.3D+00, -5.0D-03, 2.3D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.156037 2 S s 155 1.124794 2 S dyz
156 -0.871229 2 S dzz 124 -0.540619 2 S s
132 -0.456283 2 S s 151 -0.412798 2 S dxx
54 -0.380747 1 Zn dxx 58 -0.323596 1 Zn dyz
24 -0.304961 1 Zn px 149 0.211263 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999369D-01
MO Center= 1.2D+00, -4.7D-03, 4.0D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417634 2 S s 132 -2.699502 2 S s
124 -2.189419 2 S s 7 2.149412 1 Zn s
151 -1.874847 2 S dxx 54 -1.842793 1 Zn dxx
154 -1.449199 2 S dyy 156 -1.221690 2 S dzz
24 -0.980057 1 Zn px 59 -0.808103 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203335D-01
MO Center= 7.9D-01, -3.7D-03, 9.5D-07, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611255 1 Zn dxy 152 1.316080 2 S dxy
143 -1.086930 2 S py 49 -0.846265 1 Zn dxy
56 0.699058 1 Zn dxz 153 0.570996 2 S dxz
144 -0.471515 2 S pz 31 0.443533 1 Zn dxy
50 -0.367166 1 Zn dxz 146 0.266959 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314897D-01
MO Center= 7.7D-01, -3.7D-03, 1.7D-07, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677715 1 Zn dxz 144 -1.267436 2 S pz
153 1.273229 2 S dxz 50 -0.877278 1 Zn dxz
55 -0.727873 1 Zn dxy 143 0.549931 2 S py
152 -0.552387 2 S dxy 32 0.454904 1 Zn dxz
49 0.380599 1 Zn dxy 135 0.335954 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827352D-01
MO Center= -1.4D-01, -1.5D-03, -4.8D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914306 2 S s 7 -2.868410 1 Zn s
4 2.602033 1 Zn s 5 2.457236 1 Zn s
57 2.188278 1 Zn dyy 142 -2.082068 2 S px
52 -1.563997 1 Zn dyz 59 1.360851 1 Zn dzz
24 -1.331260 1 Zn px 124 -1.195438 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899129D-01
MO Center= -7.6D-01, 2.6D-05, 2.2D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876071 1 Zn dyz 58 -1.070653 1 Zn dyz
51 -1.002985 1 Zn dyy 53 1.002917 1 Zn dzz
34 -0.960219 1 Zn dyz 57 0.572515 1 Zn dyy
59 -0.572230 1 Zn dzz 33 0.513283 1 Zn dyy
35 -0.513387 1 Zn dzz 40 0.489087 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973311D-01
MO Center= 1.9D-01, -2.3D-03, 1.0D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.938147 2 S s 7 -3.534746 1 Zn s
4 3.211789 1 Zn s 5 2.905293 1 Zn s
142 -2.592538 2 S px 59 2.480247 1 Zn dzz
57 1.808365 1 Zn dyy 24 -1.616719 1 Zn px
124 -1.467366 2 S s 132 1.470439 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623606D-01
MO Center= -4.3D-01, -7.8D-04, -2.5D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551909 1 Zn dxy 55 -1.355353 1 Zn dxy
31 -1.234692 1 Zn dxy 50 1.107174 1 Zn dxz
152 0.779048 2 S dxy 37 0.631598 1 Zn dxy
56 -0.588031 1 Zn dxz 32 -0.535684 1 Zn dxz
153 0.338003 2 S dxz 134 0.315264 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 -0.000004 0.000000 -0.000000
2 S 2.713590 -0.010000 0.000000 0.000004 -0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 2010.6 date: Thu Nov 4 12:52:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834000541
One electron energy = -3252.126692035365
Coulomb energy = 1055.416149956494
Exchange-Corr. energy = -96.586554818867
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975911
Total iterative time = 51.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, 2.9D-06, 5.8D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, -1.2D-07, -4.3D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892462 1 Zn pz 13 -0.387246 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022582D+00
MO Center= 9.2D-01, 2.8D-06, 4.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590723 2 S s 30 0.385742 1 Zn dxx
123 -0.327631 2 S s 125 0.249989 2 S s
33 -0.188166 1 Zn dyy 35 -0.188302 1 Zn dzz
122 -0.184577 2 S s 121 0.089911 2 S s
151 0.071794 2 S dxx 154 0.059606 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, -4.8D-07, 7.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532894 1 Zn dxy 32 0.665127 1 Zn dxz
49 0.181569 1 Zn dxy 50 0.078783 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, 2.0D-06, 1.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533308 1 Zn dxz 31 -0.665317 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078407 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516921D-01
MO Center= -7.5D-01, 2.8D-07, -4.1D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222588 1 Zn dyz 33 0.596195 1 Zn dyy
35 -0.546855 1 Zn dzz 52 0.141833 1 Zn dyz
51 0.070118 1 Zn dyy 53 -0.062487 1 Zn dzz
30 -0.047591 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516529D-01
MO Center= -7.5D-01, -1.8D-06, -5.8D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144809 1 Zn dyz 33 -0.612253 1 Zn dyy
35 0.612219 1 Zn dzz 52 0.132712 1 Zn dyz
51 -0.070983 1 Zn dyy 53 0.070964 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393258D-01
MO Center= -3.6D-01, 7.2D-07, 9.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874346 1 Zn dxx 35 -0.475898 1 Zn dzz
33 -0.412962 1 Zn dyy 124 -0.284252 2 S s
123 0.154566 2 S s 125 -0.122536 2 S s
48 0.100442 1 Zn dxx 122 0.088043 2 S s
34 0.067293 1 Zn dyz 53 -0.062909 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146273D-01
MO Center= 8.3D-01, 3.5D-07, 3.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453771 2 S px 4 0.323076 1 Zn s
136 0.224690 2 S px 125 0.177751 2 S s
124 0.163140 2 S s 3 0.161659 1 Zn s
129 -0.157272 2 S px 142 0.121586 2 S px
35 -0.090636 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847989D-01
MO Center= 1.3D+00, 4.3D-06, 5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564559 2 S py 137 0.274083 2 S py
141 0.244967 2 S pz 143 0.241544 2 S py
130 -0.185509 2 S py 31 -0.145498 1 Zn dxy
138 0.118926 2 S pz 144 0.104808 2 S pz
127 -0.095158 2 S py 131 -0.080493 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449319D-01
MO Center= 1.3D+00, -2.1D-06, 4.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256432 2 S pz 140 -0.238098 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115176 2 S py 143 -0.111269 2 S py
128 -0.093161 2 S pz 130 0.078267 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577134D-01
MO Center= -8.7D-01, -1.1D-05, -3.3D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408268 1 Zn s 139 -0.313900 2 S px
15 0.189304 1 Zn px 142 -0.183200 2 S px
18 0.162480 1 Zn px 30 -0.156051 1 Zn dxx
136 -0.153771 2 S px 3 0.149539 1 Zn s
129 0.103115 2 S px 51 -0.091238 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191093D-01
MO Center= -8.1D-01, 1.0D-05, -1.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470585 1 Zn py 16 0.361555 1 Zn py
19 0.301616 1 Zn py 26 0.204196 1 Zn pz
140 -0.158740 2 S py 17 0.156776 1 Zn pz
143 -0.144340 2 S py 20 0.130996 1 Zn pz
152 -0.101724 2 S dxy 137 -0.078996 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136606D-01
MO Center= -8.3D-01, -1.8D-05, -1.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494918 1 Zn pz 17 0.347714 1 Zn pz
20 0.290307 1 Zn pz 25 -0.214751 1 Zn py
141 -0.168396 2 S pz 144 -0.156664 2 S pz
16 -0.150984 1 Zn py 19 -0.125853 1 Zn py
56 -0.088660 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356025D-01
MO Center= -7.6D-01, 4.4D-06, -2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146437 2 S s 24 1.116811 1 Zn px
7 1.093814 1 Zn s 27 0.437775 1 Zn px
125 -0.381607 2 S s 133 0.334369 2 S px
142 0.258641 2 S px 124 -0.233712 2 S s
8 0.225659 1 Zn s 54 -0.201258 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200195D-01
MO Center= -1.3D+00, 9.6D-05, -1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167717 1 Zn s 4 0.453151 1 Zn s
132 0.208389 2 S s 24 -0.205503 1 Zn px
133 -0.141907 2 S px 5 0.139415 1 Zn s
142 -0.137124 2 S px 48 -0.111792 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107174 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826943D-02
MO Center= -2.5D-01, -1.2D-05, 1.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915319 1 Zn py 29 0.396990 1 Zn pz
134 0.294225 2 S py 25 -0.248594 1 Zn py
16 -0.216570 1 Zn py 19 -0.176988 1 Zn py
55 -0.160311 1 Zn dxy 135 0.127646 2 S pz
26 -0.107816 1 Zn pz 152 0.106210 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443323D-02
MO Center= -2.8D-01, -7.0D-05, 1.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923977 1 Zn pz 28 -0.400784 1 Zn py
135 0.272047 2 S pz 26 -0.248774 1 Zn pz
17 -0.222062 1 Zn pz 20 -0.181623 1 Zn pz
56 -0.135491 1 Zn dxz 134 -0.117963 2 S py
25 0.107910 1 Zn py 16 0.096358 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736424D-02
MO Center= 1.5D+00, 1.1D-04, 5.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524493 1 Zn s 132 -2.075554 2 S s
24 1.638277 1 Zn px 142 0.838395 2 S px
27 -0.720463 1 Zn px 8 -0.349250 1 Zn s
133 -0.307497 2 S px 54 -0.262997 1 Zn dxx
15 0.148189 1 Zn px 57 -0.144553 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262454D-02
MO Center= -4.0D-01, 3.3D-05, 8.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144136 2 S px 27 -1.148679 1 Zn px
132 -1.068015 2 S s 24 0.977096 1 Zn px
59 0.608332 1 Zn dzz 57 0.598013 1 Zn dyy
54 0.413185 1 Zn dxx 8 0.350331 1 Zn s
142 -0.340921 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865961D-02
MO Center= 4.9D-01, -1.0D-04, 3.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009828 2 S py 143 -1.034833 2 S py
135 0.872277 2 S pz 28 -0.636603 1 Zn py
25 -0.490448 1 Zn py 55 0.485078 1 Zn dxy
144 -0.449122 2 S pz 29 -0.276305 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210519 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468506D-02
MO Center= 5.0D-01, -2.2D-05, 3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009236 2 S pz 144 -1.034825 2 S pz
134 -0.872027 2 S py 29 -0.662206 1 Zn pz
56 0.480553 1 Zn dxz 143 0.449125 2 S py
26 -0.440392 1 Zn pz 28 0.287389 1 Zn py
55 -0.208571 1 Zn dxy 17 0.192018 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372328D-02
MO Center= -6.4D-01, 1.9D-06, 3.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197081 1 Zn dyz 57 -0.641705 1 Zn dyy
59 0.641586 1 Zn dzz 155 0.153140 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098737 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078488 1 Zn dyz 51 0.055996 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341769D-02
MO Center= -6.4D-01, 1.6D-06, 3.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277479 1 Zn dyz 7 -0.820993 1 Zn s
57 0.663120 1 Zn dyy 59 -0.528510 1 Zn dzz
132 0.418621 2 S s 133 -0.191681 2 S px
8 0.181510 1 Zn s 155 0.166856 2 S dyz
24 -0.124588 1 Zn px 52 -0.110516 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284955D-02
MO Center= -8.0D-03, -1.0D-06, 1.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844442 1 Zn s 8 -3.540352 1 Zn s
132 1.588354 2 S s 54 -1.479226 1 Zn dxx
59 -1.306502 1 Zn dzz 57 -1.270209 1 Zn dyy
133 0.866173 2 S px 142 -0.814482 2 S px
27 -0.542794 1 Zn px 48 -0.527514 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164812D-02
MO Center= -4.8D-02, -9.2D-06, 1.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256478 1 Zn s 132 -9.346585 2 S s
133 3.650410 2 S px 24 3.021163 1 Zn px
125 1.600472 2 S s 8 -0.911406 1 Zn s
27 0.881331 1 Zn px 59 -0.647684 1 Zn dzz
57 -0.559649 1 Zn dyy 54 -0.453966 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.781981D-03
MO Center= -5.7D-01, 1.8D-05, 4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661409 1 Zn dxy 28 0.738696 1 Zn py
56 0.720821 1 Zn dxz 134 -0.558611 2 S py
25 -0.420019 1 Zn py 29 0.320488 1 Zn pz
152 -0.314173 2 S dxy 16 0.298539 1 Zn py
143 -0.275309 2 S py 135 -0.242355 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003269D-02
MO Center= -5.8D-01, -7.5D-06, 4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721498 1 Zn dxz 55 -0.746889 1 Zn dxy
29 0.710080 1 Zn pz 135 -0.515719 2 S pz
26 -0.406214 1 Zn pz 144 -0.335810 2 S pz
17 0.317464 1 Zn pz 28 -0.308081 1 Zn py
153 -0.275796 2 S dxz 20 0.252998 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105178D-02
MO Center= -3.7D-01, -1.4D-05, 9.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071160 1 Zn pz 56 1.015464 1 Zn dxz
25 -0.897711 1 Zn py 29 -0.829922 1 Zn pz
17 -0.805996 1 Zn pz 20 -0.649653 1 Zn pz
144 -0.487293 2 S pz 55 -0.440160 1 Zn dxy
28 0.359699 1 Zn py 16 0.349388 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146015D-02
MO Center= -4.0D-01, 5.6D-06, 8.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059166 1 Zn py 55 0.990705 1 Zn dxy
26 0.892504 1 Zn pz 28 -0.838254 1 Zn py
16 -0.805298 1 Zn py 19 -0.649141 1 Zn py
143 -0.512802 2 S py 56 0.429375 1 Zn dxz
29 -0.363343 1 Zn pz 17 -0.349000 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.553990D-02
MO Center= -6.1D-02, -1.7D-06, 1.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376725 2 S s 7 7.927365 1 Zn s
24 5.810187 1 Zn px 133 4.386220 2 S px
54 1.289393 1 Zn dxx 4 1.049018 1 Zn s
15 -0.999350 1 Zn px 18 -0.896984 1 Zn px
27 -0.821759 1 Zn px 5 0.708357 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152329D-01
MO Center= 8.4D-01, -5.1D-06, 3.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526242 1 Zn s 132 -6.436882 2 S s
24 4.989198 1 Zn px 125 -4.008408 2 S s
142 3.169497 2 S px 59 -2.399080 1 Zn dzz
57 -2.371507 1 Zn dyy 5 -1.353486 1 Zn s
4 -1.340579 1 Zn s 8 -1.063260 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702129D-01
MO Center= -1.1D+00, 3.7D-06, -8.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439706 1 Zn s 54 -6.197333 1 Zn dxx
132 4.442640 2 S s 57 -3.932880 1 Zn dyy
59 -3.937968 1 Zn dzz 24 -2.722971 1 Zn px
8 -2.591334 1 Zn s 142 -2.200404 2 S px
5 -2.025294 1 Zn s 125 1.682328 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043319D-01
MO Center= 1.5D+00, 1.2D-06, 5.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519342 2 S py 134 -2.023536 2 S py
144 1.093134 2 S pz 135 -0.878008 2 S pz
140 -0.820323 2 S py 152 0.464959 2 S dxy
28 0.416472 1 Zn py 141 -0.355936 2 S pz
55 0.220490 1 Zn dxy 153 0.201748 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132524D-01
MO Center= 1.5D+00, 4.9D-06, 5.4D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616032 2 S pz 135 -2.067523 2 S pz
143 -1.135106 2 S py 134 0.897104 2 S py
141 -0.869801 2 S pz 29 0.428600 1 Zn pz
153 0.398447 2 S dxz 140 0.377409 2 S py
28 -0.185972 1 Zn py 152 -0.172882 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173756D-01
MO Center= 5.3D-01, 1.9D-06, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053429 1 Zn s 132 -8.095900 2 S s
133 4.220879 2 S px 24 3.751541 1 Zn px
57 -2.591094 1 Zn dyy 59 -2.545290 1 Zn dzz
142 -1.869398 2 S px 125 1.609201 2 S s
8 -1.179910 1 Zn s 139 0.882818 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407022D-01
MO Center= 1.3D+00, -1.5D-05, 5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122454 2 S dyz 156 -0.574590 2 S dzz
7 -0.506392 1 Zn s 133 -0.469109 2 S px
154 0.469626 2 S dyy 142 0.464159 2 S px
125 0.390475 2 S s 58 -0.383807 1 Zn dyz
24 -0.324013 1 Zn px 4 -0.234275 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417580D-01
MO Center= 1.3D+00, -1.4D-05, 4.9D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057541 2 S dyz 154 -0.568163 2 S dyy
156 0.568455 2 S dzz 58 -0.359596 1 Zn dyz
149 0.222170 2 S dyz 57 0.193368 1 Zn dyy
59 -0.193129 1 Zn dzz 148 -0.119362 2 S dyy
150 0.119418 2 S dzz 84 0.095081 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001843D-01
MO Center= 1.2D+00, 1.1D-04, 4.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960753 2 S s 132 -2.401744 2 S s
124 -2.085205 2 S s 7 1.831423 1 Zn s
151 -1.818004 2 S dxx 54 -1.807030 1 Zn dxx
154 -1.292102 2 S dyy 156 -1.171972 2 S dzz
24 -1.107402 1 Zn px 59 -0.793447 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045617D-01
MO Center= 8.2D-01, -1.0D-04, 3.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675179 1 Zn dxy 143 -1.525800 2 S py
152 1.242545 2 S dxy 49 -0.750805 1 Zn dxy
56 0.726875 1 Zn dxz 144 -0.662071 2 S pz
153 0.539152 2 S dxz 134 0.514921 2 S py
31 0.389120 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191805D-01
MO Center= 8.1D-01, -2.6D-07, 3.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652625 1 Zn dxz 144 -1.396112 2 S pz
153 1.258190 2 S dxz 50 -0.824469 1 Zn dxz
55 -0.717108 1 Zn dxy 143 0.605792 2 S py
152 -0.545953 2 S dxy 135 0.433400 2 S pz
32 0.428266 1 Zn dxz 49 0.357753 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885401D-01
MO Center= 6.9D-01, -3.8D-06, 3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.566005 2 S s 7 -3.747877 1 Zn s
4 3.526145 1 Zn s 142 -3.290834 2 S px
5 3.145783 1 Zn s 57 2.425245 1 Zn dyy
59 2.122750 1 Zn dzz 24 -2.022477 1 Zn px
124 -1.928551 2 S s 132 1.711082 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894582D-01
MO Center= -7.6D-01, -3.2D-07, -1.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878698 1 Zn dyz 58 -1.071705 1 Zn dyz
51 -1.001259 1 Zn dyy 53 1.000794 1 Zn dzz
34 -0.961701 1 Zn dyz 57 0.572096 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512113 1 Zn dyy
35 -0.512732 1 Zn dzz 40 0.488775 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896598D-01
MO Center= -6.4D-01, -5.4D-07, 2.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.360704 2 S s 52 1.917883 1 Zn dyz
59 1.140130 1 Zn dzz 58 -1.095808 1 Zn dyz
7 -1.060158 1 Zn s 53 -1.032448 1 Zn dzz
4 0.987815 1 Zn s 34 -0.981886 1 Zn dyz
142 -0.985500 2 S px 5 0.878244 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, 5.6D-06, 7.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580569 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240518 1 Zn dxy 50 1.119749 1 Zn dxz
152 0.707127 2 S dxy 37 0.632678 1 Zn dxy
56 -0.617837 1 Zn dxz 32 -0.538280 1 Zn dxz
134 0.386569 2 S py 153 0.306834 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, -3.4D-07, 7.5D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974036 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025673 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, 9.5D-07, -6.7D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386816 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832133D-01
MO Center= 1.7D-01, -7.1D-08, 2.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690969 1 Zn dxx 124 0.444070 2 S s
33 -0.356514 1 Zn dyy 35 -0.337659 1 Zn dzz
123 -0.239942 2 S s 125 0.205671 2 S s
122 -0.140087 2 S s 48 0.088224 1 Zn dxx
121 0.066381 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522766D-01
MO Center= -7.5D-01, 2.1D-06, -7.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531488 1 Zn dxz 31 -0.664525 1 Zn dxy
50 0.182712 1 Zn dxz 49 -0.079280 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517285D-01
MO Center= -7.5D-01, -2.2D-06, -5.3D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157659 1 Zn dyz 33 -0.605705 1 Zn dyy
35 0.605606 1 Zn dzz 52 0.133688 1 Zn dyz
51 -0.069941 1 Zn dyy 53 0.069944 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517271D-01
MO Center= -7.5D-01, 5.9D-07, -1.2D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211150 1 Zn dyz 35 -0.582396 1 Zn dzz
33 0.575132 1 Zn dyy 52 0.139785 1 Zn dyz
51 0.067635 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515948D-01
MO Center= -7.5D-01, -2.6D-06, -2.0D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532756 1 Zn dxy 32 0.665079 1 Zn dxz
49 0.183956 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180777D-01
MO Center= 3.6D-01, -1.5D-06, 2.7D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660578 1 Zn dxx 124 -0.498145 2 S s
35 -0.342612 1 Zn dzz 33 -0.334511 1 Zn dyy
123 0.265683 2 S s 125 -0.237267 2 S s
122 0.156207 2 S s 121 -0.073861 2 S s
48 0.070927 1 Zn dxx 151 -0.054047 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955987D-01
MO Center= 6.5D-01, -2.1D-06, 3.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405520 2 S px 4 0.355556 1 Zn s
125 0.202985 2 S s 136 0.197302 2 S px
124 0.182851 2 S s 3 0.178572 1 Zn s
129 -0.140758 2 S px 142 0.124450 2 S px
123 -0.097349 2 S s 6 -0.081511 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231380D-01
MO Center= 1.3D+00, -2.3D-05, 4.9D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279198 2 S pz
138 0.254083 2 S pz 140 -0.231613 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121144 2 S py 137 -0.110246 2 S py
128 -0.091123 2 S pz 17 0.081256 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552873D-01
MO Center= -6.6D-01, -1.4D-04, 7.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351130 2 S px 4 0.331626 1 Zn s
15 0.204343 1 Zn px 142 -0.187551 2 S px
18 0.177862 1 Zn px 136 -0.164903 2 S px
30 -0.139875 1 Zn dxx 3 0.133250 1 Zn s
129 0.114353 2 S px 24 0.106454 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449215D-01
MO Center= 1.1D+00, 1.4D-04, 4.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441062 2 S py 143 0.361412 2 S py
137 0.208013 2 S py 141 0.191376 2 S pz
144 0.156821 2 S pz 130 -0.150749 2 S py
16 0.113884 1 Zn py 31 -0.105201 1 Zn dxy
19 0.098317 1 Zn py 138 0.090260 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117919D-01
MO Center= -7.8D-01, 6.4D-06, -9.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489728 1 Zn pz 17 0.351067 1 Zn pz
20 0.294376 1 Zn pz 25 -0.212507 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152423 1 Zn py 19 -0.127642 1 Zn py
138 -0.083883 2 S pz 153 -0.083110 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079455D-01
MO Center= -6.0D-01, 1.5D-05, 3.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522439 1 Zn py 16 0.331293 1 Zn py
19 0.277256 1 Zn py 143 -0.266567 2 S py
140 -0.238044 2 S py 26 0.226702 1 Zn pz
17 0.143680 1 Zn pz 20 0.120396 1 Zn pz
144 -0.115667 2 S pz 141 -0.103292 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362805D-01
MO Center= 1.2D-01, 5.5D-05, 2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130806 1 Zn s 24 1.075204 1 Zn px
132 -0.843806 2 S s 8 0.408711 1 Zn s
125 -0.393512 2 S s 27 0.377502 1 Zn px
133 0.258158 2 S px 124 -0.239457 2 S s
142 0.149048 2 S px 139 0.120720 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232755D-01
MO Center= -2.2D+00, -4.6D-06, -3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859430 1 Zn s 132 0.690497 2 S s
4 0.602938 1 Zn s 24 -0.584994 1 Zn px
142 -0.285831 2 S px 5 0.260114 1 Zn s
27 -0.242493 1 Zn px 133 -0.214613 2 S px
30 -0.171929 1 Zn dxx 125 0.152577 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592312D-02
MO Center= -4.0D-01, -5.1D-05, 9.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937253 1 Zn pz 28 -0.403357 1 Zn py
17 -0.240656 1 Zn pz 26 -0.207148 1 Zn pz
135 0.198699 2 S pz 20 -0.195983 1 Zn pz
56 -0.138800 1 Zn dxz 16 0.103349 1 Zn py
25 0.089239 1 Zn py 134 -0.084652 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560979D-02
MO Center= -1.7D-01, 5.2D-06, 1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838275 1 Zn py 29 0.359728 1 Zn pz
16 -0.279958 1 Zn py 134 0.280355 2 S py
19 -0.226855 1 Zn py 25 -0.135752 1 Zn py
55 -0.123531 1 Zn dxy 135 0.121256 2 S pz
17 -0.120390 1 Zn pz 20 -0.097641 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456381D-02
MO Center= 2.1D+00, 6.1D-05, 6.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029512 1 Zn s 132 -2.667440 2 S s
24 1.794568 1 Zn px 142 0.957224 2 S px
133 -0.513474 2 S px 27 -0.327027 1 Zn px
8 -0.321414 1 Zn s 59 -0.291881 1 Zn dzz
54 -0.227385 1 Zn dxx 57 -0.223225 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880812D-02
MO Center= -7.0D-01, -1.9D-04, 4.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749554 2 S s 133 -2.304604 2 S px
24 -1.827808 1 Zn px 7 -1.640745 1 Zn s
27 1.121052 1 Zn px 59 -0.493394 1 Zn dzz
57 -0.401316 1 Zn dyy 8 -0.320665 1 Zn s
54 -0.276560 1 Zn dxx 51 -0.236445 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662773D-02
MO Center= 3.6D-01, -4.9D-05, 2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862349 2 S py 143 -0.847328 2 S py
135 0.813424 2 S pz 28 -0.755891 1 Zn py
55 0.406435 1 Zn dxy 144 -0.370321 2 S pz
29 -0.329800 1 Zn pz 25 -0.321708 1 Zn py
140 -0.229443 2 S py 56 0.177307 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424901D-02
MO Center= 6.7D-01, 1.3D-04, 3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030668 2 S pz 144 -0.993243 2 S pz
134 -0.885913 2 S py 29 -0.651464 1 Zn pz
26 -0.469259 1 Zn pz 143 0.433079 2 S py
56 0.365600 1 Zn dxz 28 0.284566 1 Zn py
25 0.204291 1 Zn py 17 0.187207 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179034D-02
MO Center= 3.9D-01, 8.2D-05, 2.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042625 2 S s 8 -2.159117 1 Zn s
24 -1.443556 1 Zn px 27 -1.006315 1 Zn px
142 -0.802769 2 S px 133 -0.735317 2 S px
59 -0.694896 1 Zn dzz 125 -0.677820 2 S s
58 0.652794 1 Zn dyz 54 -0.609003 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892195D-02
MO Center= -6.7D-01, 1.4D-05, 2.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210009 1 Zn dyz 57 -0.647305 1 Zn dyy
59 0.647049 1 Zn dzz 155 0.120980 2 S dyz
52 -0.108599 1 Zn dyz 40 -0.105121 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064680 2 S dyy
156 0.064729 2 S dzz 51 0.058038 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834410D-02
MO Center= -2.7D-01, 9.6D-06, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.866259 2 S s 8 -1.451160 1 Zn s
58 -1.112245 1 Zn dyz 57 -1.050239 1 Zn dyy
24 -0.905401 1 Zn px 7 0.732317 1 Zn s
54 -0.693079 1 Zn dxx 133 -0.631042 2 S px
125 -0.444496 2 S s 27 -0.425594 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439388D-02
MO Center= -1.2D+00, 9.8D-06, -1.2D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073195 1 Zn s 132 -6.892112 2 S s
133 3.367242 2 S px 8 -2.654247 1 Zn s
24 2.170840 1 Zn px 59 -1.301130 1 Zn dzz
57 -1.239265 1 Zn dyy 54 -1.189892 1 Zn dxx
125 0.984896 2 S s 27 0.588606 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546774D-02
MO Center= -6.0D-01, -6.5D-05, 3.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892706 1 Zn dxy 56 0.820885 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318680 2 S py 16 0.258684 1 Zn py
29 0.253306 1 Zn pz 144 -0.244929 2 S pz
152 -0.245129 2 S dxy 25 -0.237404 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024887D-02
MO Center= -7.0D-01, -3.3D-05, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708679 1 Zn dxz 55 -0.740880 1 Zn dxy
29 0.706463 1 Zn pz 26 -0.541886 1 Zn pz
144 -0.404283 2 S pz 17 0.375965 1 Zn pz
135 -0.374505 2 S pz 28 -0.306468 1 Zn py
20 0.296551 1 Zn pz 153 -0.263312 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982029D-02
MO Center= -3.2D-01, 6.9D-05, 1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127704 1 Zn py 26 0.923339 1 Zn pz
28 -0.895446 1 Zn py 55 0.853938 1 Zn dxy
16 -0.835073 1 Zn py 19 -0.672669 1 Zn py
29 -0.388683 1 Zn pz 56 0.370428 1 Zn dxz
17 -0.362343 1 Zn pz 134 -0.317604 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173895D-02
MO Center= -3.4D-01, -1.4D-05, 1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040920 1 Zn pz 56 1.089242 1 Zn dxz
25 -0.885693 1 Zn py 29 -0.820186 1 Zn pz
17 -0.781171 1 Zn pz 20 -0.630404 1 Zn pz
144 -0.495944 2 S pz 55 -0.472747 1 Zn dxy
28 0.355893 1 Zn py 16 0.339044 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811755D-02
MO Center= 4.0D-02, -2.1D-05, 2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798763 2 S s 7 8.688081 1 Zn s
24 6.065606 1 Zn px 133 4.594425 2 S px
54 1.350349 1 Zn dxx 4 1.048064 1 Zn s
15 -1.023366 1 Zn px 18 -0.921636 1 Zn px
27 -0.840261 1 Zn px 5 0.716665 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212135D-01
MO Center= 1.1D+00, 3.6D-06, 4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916821 1 Zn s 132 -5.258995 2 S s
24 4.205064 1 Zn px 125 -3.738698 2 S s
142 3.193436 2 S px 57 -2.584761 1 Zn dyy
59 -2.592169 1 Zn dzz 4 -1.559716 1 Zn s
5 -1.546057 1 Zn s 8 -1.160537 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756153D-01
MO Center= -1.1D+00, -1.1D-04, -1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109234 1 Zn s 54 -6.368885 1 Zn dxx
132 4.715291 2 S s 57 -3.893983 1 Zn dyy
59 -3.909750 1 Zn dzz 24 -2.937833 1 Zn px
8 -2.567686 1 Zn s 142 -2.492079 2 S px
5 -2.075209 1 Zn s 125 2.040982 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862447D-01
MO Center= 1.4D+00, 1.4D-04, 5.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834667 2 S py 134 -2.269826 2 S py
144 1.231004 2 S pz 135 -0.985599 2 S pz
140 -0.983713 2 S py 28 0.509131 1 Zn py
141 -0.427193 2 S pz 29 0.221119 1 Zn pz
152 0.208356 2 S dxy 49 -0.184426 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110480D-01
MO Center= 1.5D+00, 1.2D-06, 5.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695412 2 S pz 135 -2.107873 2 S pz
143 -1.170635 2 S py 134 0.915559 2 S py
141 -0.909352 2 S pz 29 0.446607 1 Zn pz
140 0.394939 2 S py 153 0.327455 2 S dxz
28 -0.193951 1 Zn py 50 -0.154953 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220253D-01
MO Center= 4.5D-01, 3.2D-06, 2.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152792 1 Zn s 132 -8.168039 2 S s
133 4.232167 2 S px 24 3.926100 1 Zn px
57 -2.611812 1 Zn dyy 59 -2.593030 1 Zn dzz
142 -1.820501 2 S px 125 1.408342 2 S s
8 -1.193340 1 Zn s 139 0.914588 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766923D-01
MO Center= 1.3D+00, -3.7D-06, 5.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075420 2 S dyz 154 -0.574840 2 S dyy
156 0.574832 2 S dzz 58 -0.321485 1 Zn dyz
149 0.206301 2 S dyz 57 0.171901 1 Zn dyy
59 -0.171780 1 Zn dzz 148 -0.110278 2 S dyy
150 0.110271 2 S dzz 84 0.101055 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892452D-01
MO Center= 1.3D+00, 7.7D-06, 5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.155852 2 S s 155 1.124772 2 S dyz
156 -0.871213 2 S dzz 124 -0.540572 2 S s
132 -0.456233 2 S s 151 -0.412764 2 S dxx
54 -0.380699 1 Zn dxx 58 -0.323593 1 Zn dyz
24 -0.304937 1 Zn px 149 0.211260 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999353D-01
MO Center= 1.2D+00, -1.8D-05, 4.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417647 2 S s 132 -2.699555 2 S s
124 -2.189426 2 S s 7 2.149445 1 Zn s
151 -1.874850 2 S dxx 54 -1.842779 1 Zn dxx
154 -1.449189 2 S dyy 156 -1.221704 2 S dzz
24 -0.980039 1 Zn px 59 -0.808104 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203310D-01
MO Center= 7.9D-01, -2.5D-05, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611273 1 Zn dxy 152 1.316100 2 S dxy
143 -1.086946 2 S py 49 -0.846268 1 Zn dxy
56 0.699029 1 Zn dxz 153 0.570976 2 S dxz
144 -0.471504 2 S pz 31 0.443534 1 Zn dxy
50 -0.367148 1 Zn dxz 146 0.266964 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314873D-01
MO Center= 7.7D-01, -4.6D-06, 3.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677704 1 Zn dxz 144 -1.267449 2 S pz
153 1.273225 2 S dxz 50 -0.877265 1 Zn dxz
55 -0.727857 1 Zn dxy 143 0.549922 2 S py
152 -0.552376 2 S dxy 32 0.454898 1 Zn dxz
49 0.380587 1 Zn dxy 135 0.335963 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827345D-01
MO Center= -1.4D-01, -8.0D-07, 1.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914598 2 S s 7 -2.868517 1 Zn s
4 2.602156 1 Zn s 5 2.457345 1 Zn s
57 2.188360 1 Zn dyy 142 -2.082193 2 S px
52 -1.563903 1 Zn dyz 59 1.360923 1 Zn dzz
24 -1.331325 1 Zn px 124 -1.195510 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899127D-01
MO Center= -7.6D-01, -3.1D-06, -1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876122 1 Zn dyz 58 -1.070679 1 Zn dyz
51 -1.002967 1 Zn dyy 53 1.002888 1 Zn dzz
34 -0.960246 1 Zn dyz 57 0.572503 1 Zn dyy
59 -0.572211 1 Zn dzz 33 0.513275 1 Zn dyy
35 -0.513372 1 Zn dzz 40 0.489101 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, -4.8D-06, 2.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.937949 2 S s 7 -3.534572 1 Zn s
4 3.211656 1 Zn s 5 2.905167 1 Zn s
142 -2.592453 2 S px 59 2.480163 1 Zn dzz
57 1.808251 1 Zn dyy 24 -1.616651 1 Zn px
124 -1.467318 2 S s 132 1.470366 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623604D-01
MO Center= -4.3D-01, 1.1D-05, 7.8D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551948 1 Zn dxy 55 -1.355374 1 Zn dxy
31 -1.234712 1 Zn dxy 50 1.107134 1 Zn dxz
152 0.779054 2 S dxy 37 0.631609 1 Zn dxy
56 -0.588009 1 Zn dxz 32 -0.535665 1 Zn dxz
153 0.337988 2 S dxz 134 0.315266 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 -0.000004 -0.000002 -0.000003
2 S 2.713590 0.000000 0.010000 0.000004 0.000002 0.000003
atom: 2 xyz: 3(-) wall time: 2086.0 date: Thu Nov 4 12:53:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -2177.260834000538
One electron energy = -3252.126692035409
Coulomb energy = 1055.416149956542
Exchange-Corr. energy = -96.586554818868
Nuclear repulsion energy = 116.036262897197
Numeric. integr. density = 44.999999975862
Total iterative time = 50.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761491D+00
MO Center= -7.5D-01, -2.9D-06, -5.8D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975011 1 Zn px 21 -0.036413 1 Zn px
18 -0.032375 1 Zn px 73 0.025073 1 Zn fxyy
Vector 14 Occ=1.000000D+00 E=-3.760325D+00
MO Center= -7.5D-01, 1.2D-07, 4.3D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.892462 1 Zn pz 13 -0.387246 1 Zn py
23 -0.035309 1 Zn pz 20 -0.029058 1 Zn pz
Vector 15 Occ=1.000000D+00 E=-1.022582D+00
MO Center= 9.2D-01, -2.8D-06, -4.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.590723 2 S s 30 0.385742 1 Zn dxx
123 -0.327631 2 S s 125 0.249989 2 S s
33 -0.188166 1 Zn dyy 35 -0.188302 1 Zn dzz
122 -0.184577 2 S s 121 0.089911 2 S s
151 0.071794 2 S dxx 154 0.059606 2 S dyy
Vector 16 Occ=1.000000D+00 E=-9.540852D-01
MO Center= -7.5D-01, 4.8D-07, -7.3D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532894 1 Zn dxy 32 0.665127 1 Zn dxz
49 0.181569 1 Zn dxy 50 0.078783 1 Zn dxz
Vector 17 Occ=1.000000D+00 E=-9.523797D-01
MO Center= -7.5D-01, -2.0D-06, -1.5D-06, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.533308 1 Zn dxz 31 -0.665317 1 Zn dxy
50 0.180698 1 Zn dxz 49 -0.078407 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-9.516921D-01
MO Center= -7.5D-01, -2.8D-07, 4.1D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222588 1 Zn dyz 33 0.596195 1 Zn dyy
35 -0.546855 1 Zn dzz 52 0.141833 1 Zn dyz
51 0.070118 1 Zn dyy 53 -0.062487 1 Zn dzz
30 -0.047591 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-9.516529D-01
MO Center= -7.5D-01, 1.8D-06, 5.8D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.144809 1 Zn dyz 33 -0.612253 1 Zn dyy
35 0.612219 1 Zn dzz 52 0.132712 1 Zn dyz
51 -0.070983 1 Zn dyy 53 0.070964 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-9.393258D-01
MO Center= -3.6D-01, -7.2D-07, -9.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.874346 1 Zn dxx 35 -0.475898 1 Zn dzz
33 -0.412962 1 Zn dyy 124 -0.284252 2 S s
123 0.154566 2 S s 125 -0.122536 2 S s
48 0.100442 1 Zn dxx 122 0.088043 2 S s
34 0.067293 1 Zn dyz 53 -0.062909 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-6.146273D-01
MO Center= 8.3D-01, -3.5D-07, -3.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.453771 2 S px 4 0.323076 1 Zn s
136 0.224690 2 S px 125 0.177751 2 S s
124 0.163140 2 S s 3 0.161659 1 Zn s
129 -0.157272 2 S px 142 0.121586 2 S px
35 -0.090636 1 Zn dzz 123 -0.087132 2 S s
Vector 22 Occ=1.000000D+00 E=-5.847989D-01
MO Center= 1.3D+00, -4.3D-06, -5.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.564559 2 S py 137 0.274083 2 S py
141 0.244967 2 S pz 143 0.241544 2 S py
130 -0.185509 2 S py 31 -0.145498 1 Zn dxy
138 0.118926 2 S pz 144 0.104808 2 S pz
127 -0.095158 2 S py 131 -0.080493 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.449319D-01
MO Center= 1.3D+00, 2.1D-06, -4.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.548727 2 S pz 138 0.265436 2 S pz
144 0.256432 2 S pz 140 -0.238098 2 S py
131 -0.180376 2 S pz 32 -0.140686 1 Zn dxz
137 -0.115176 2 S py 143 -0.111269 2 S py
128 -0.093161 2 S pz 130 0.078267 2 S py
Vector 24 Occ=0.000000D+00 E=-3.577134D-01
MO Center= -8.7D-01, 1.1D-05, 3.3D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.408268 1 Zn s 139 -0.313900 2 S px
15 0.189304 1 Zn px 142 -0.183200 2 S px
18 0.162480 1 Zn px 30 -0.156051 1 Zn dxx
136 -0.153771 2 S px 3 0.149539 1 Zn s
129 0.103115 2 S px 51 -0.091238 1 Zn dyy
Vector 25 Occ=0.000000D+00 E=-2.191093D-01
MO Center= -8.1D-01, -1.0D-05, 1.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.470585 1 Zn py 16 0.361555 1 Zn py
19 0.301616 1 Zn py 26 0.204196 1 Zn pz
140 -0.158740 2 S py 17 0.156776 1 Zn pz
143 -0.144340 2 S py 20 0.130996 1 Zn pz
152 -0.101724 2 S dxy 137 -0.078996 2 S py
Vector 26 Occ=0.000000D+00 E=-2.136606D-01
MO Center= -8.3D-01, 1.8D-05, 1.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.494918 1 Zn pz 17 0.347714 1 Zn pz
20 0.290307 1 Zn pz 25 -0.214751 1 Zn py
141 -0.168396 2 S pz 144 -0.156664 2 S pz
16 -0.150984 1 Zn py 19 -0.125853 1 Zn py
56 -0.088660 1 Zn dxz 153 -0.088726 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.356025D-01
MO Center= -7.6D-01, -4.4D-06, 2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.146437 2 S s 24 1.116811 1 Zn px
7 1.093814 1 Zn s 27 0.437775 1 Zn px
125 -0.381607 2 S s 133 0.334369 2 S px
142 0.258641 2 S px 124 -0.233712 2 S s
8 0.225659 1 Zn s 54 -0.201258 1 Zn dxx
Vector 28 Occ=0.000000D+00 E=-1.200195D-01
MO Center= -1.3D+00, -9.6D-05, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.167717 1 Zn s 4 0.453151 1 Zn s
132 0.208389 2 S s 24 -0.205503 1 Zn px
133 -0.141907 2 S px 5 0.139415 1 Zn s
142 -0.137124 2 S px 48 -0.111792 1 Zn dxx
30 -0.107387 1 Zn dxx 51 -0.107174 1 Zn dyy
Vector 29 Occ=0.000000D+00 E=-8.826943D-02
MO Center= -2.5D-01, 1.2D-05, -1.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.915319 1 Zn py 29 0.396990 1 Zn pz
134 0.294225 2 S py 25 -0.248594 1 Zn py
16 -0.216570 1 Zn py 19 -0.176988 1 Zn py
55 -0.160311 1 Zn dxy 135 0.127646 2 S pz
26 -0.107816 1 Zn pz 152 0.106210 2 S dxy
Vector 30 Occ=0.000000D+00 E=-8.443323D-02
MO Center= -2.8D-01, 7.0D-05, -1.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.923977 1 Zn pz 28 -0.400784 1 Zn py
135 0.272047 2 S pz 26 -0.248774 1 Zn pz
17 -0.222062 1 Zn pz 20 -0.181623 1 Zn pz
56 -0.135491 1 Zn dxz 134 -0.117963 2 S py
25 0.107910 1 Zn py 16 0.096358 1 Zn py
Vector 31 Occ=0.000000D+00 E=-6.736424D-02
MO Center= 1.5D+00, -1.1D-04, -5.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.524493 1 Zn s 132 -2.075554 2 S s
24 1.638277 1 Zn px 142 0.838395 2 S px
27 -0.720463 1 Zn px 8 -0.349250 1 Zn s
133 -0.307497 2 S px 54 -0.262997 1 Zn dxx
15 0.148189 1 Zn px 57 -0.144553 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-5.262454D-02
MO Center= -4.0D-01, -3.3D-05, -8.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.144136 2 S px 27 -1.148679 1 Zn px
132 -1.068015 2 S s 24 0.977096 1 Zn px
59 0.608332 1 Zn dzz 57 0.598013 1 Zn dyy
54 0.413185 1 Zn dxx 8 0.350331 1 Zn s
142 -0.340921 2 S px 51 0.214181 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.865961D-02
MO Center= 4.9D-01, 1.0D-04, -3.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.009828 2 S py 143 -1.034833 2 S py
135 0.872277 2 S pz 28 -0.636603 1 Zn py
25 -0.490448 1 Zn py 55 0.485078 1 Zn dxy
144 -0.449122 2 S pz 29 -0.276305 1 Zn pz
26 -0.212853 1 Zn pz 56 0.210519 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.468506D-02
MO Center= 5.0D-01, 2.2D-05, -3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.009236 2 S pz 144 -1.034825 2 S pz
134 -0.872027 2 S py 29 -0.662206 1 Zn pz
56 0.480553 1 Zn dxz 143 0.449125 2 S py
26 -0.440392 1 Zn pz 28 0.287389 1 Zn py
55 -0.208571 1 Zn dxy 17 0.192018 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-2.372328D-02
MO Center= -6.4D-01, -1.9D-06, -3.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.197081 1 Zn dyz 57 -0.641705 1 Zn dyy
59 0.641586 1 Zn dzz 155 0.153140 2 S dyz
52 -0.104550 1 Zn dyz 40 -0.098737 1 Zn dyz
154 -0.082106 2 S dyy 156 0.082074 2 S dzz
34 -0.078488 1 Zn dyz 51 0.055996 1 Zn dyy
Vector 36 Occ=0.000000D+00 E=-2.341769D-02
MO Center= -6.4D-01, -1.6D-06, -3.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.277479 1 Zn dyz 7 -0.820993 1 Zn s
57 0.663120 1 Zn dyy 59 -0.528510 1 Zn dzz
132 0.418621 2 S s 133 -0.191681 2 S px
8 0.181510 1 Zn s 155 0.166856 2 S dyz
24 -0.124588 1 Zn px 52 -0.110516 1 Zn dyz
Vector 37 Occ=0.000000D+00 E=-2.284955D-02
MO Center= -8.0D-03, 1.0D-06, -1.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.844442 1 Zn s 8 -3.540352 1 Zn s
132 1.588354 2 S s 54 -1.479226 1 Zn dxx
59 -1.306502 1 Zn dzz 57 -1.270209 1 Zn dyy
133 0.866173 2 S px 142 -0.814482 2 S px
27 -0.542794 1 Zn px 48 -0.527514 1 Zn dxx
Vector 38 Occ=0.000000D+00 E=-1.164812D-02
MO Center= -4.8D-02, 9.2D-06, -1.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.256478 1 Zn s 132 -9.346585 2 S s
133 3.650410 2 S px 24 3.021163 1 Zn px
125 1.600472 2 S s 8 -0.911406 1 Zn s
27 0.881331 1 Zn px 59 -0.647684 1 Zn dzz
57 -0.559649 1 Zn dyy 54 -0.453966 1 Zn dxx
Vector 39 Occ=0.000000D+00 E= 3.781981D-03
MO Center= -5.7D-01, -1.8D-05, -4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661409 1 Zn dxy 28 0.738696 1 Zn py
56 0.720821 1 Zn dxz 134 -0.558611 2 S py
25 -0.420019 1 Zn py 29 0.320488 1 Zn pz
152 -0.314173 2 S dxy 16 0.298539 1 Zn py
143 -0.275309 2 S py 135 -0.242355 2 S pz
Vector 40 Occ=0.000000D+00 E= 1.003269D-02
MO Center= -5.8D-01, 7.5D-06, -4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.721498 1 Zn dxz 55 -0.746889 1 Zn dxy
29 0.710080 1 Zn pz 135 -0.515719 2 S pz
26 -0.406214 1 Zn pz 144 -0.335810 2 S pz
17 0.317464 1 Zn pz 28 -0.308081 1 Zn py
153 -0.275796 2 S dxz 20 0.252998 1 Zn pz
Vector 41 Occ=0.000000D+00 E= 5.105178D-02
MO Center= -3.7D-01, 1.4D-05, -9.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.071160 1 Zn pz 56 1.015464 1 Zn dxz
25 -0.897711 1 Zn py 29 -0.829922 1 Zn pz
17 -0.805996 1 Zn pz 20 -0.649653 1 Zn pz
144 -0.487293 2 S pz 55 -0.440160 1 Zn dxy
28 0.359699 1 Zn py 16 0.349388 1 Zn py
Vector 42 Occ=0.000000D+00 E= 5.146015D-02
MO Center= -4.0D-01, -5.6D-06, -8.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.059166 1 Zn py 55 0.990705 1 Zn dxy
26 0.892504 1 Zn pz 28 -0.838254 1 Zn py
16 -0.805298 1 Zn py 19 -0.649141 1 Zn py
143 -0.512802 2 S py 56 0.429375 1 Zn dxz
29 -0.363343 1 Zn pz 17 -0.349000 1 Zn pz
Vector 43 Occ=0.000000D+00 E= 6.553990D-02
MO Center= -6.1D-02, 1.7D-06, -1.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.376725 2 S s 7 7.927365 1 Zn s
24 5.810187 1 Zn px 133 4.386220 2 S px
54 1.289393 1 Zn dxx 4 1.049018 1 Zn s
15 -0.999350 1 Zn px 18 -0.896984 1 Zn px
27 -0.821759 1 Zn px 5 0.708357 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.152329D-01
MO Center= 8.4D-01, 5.1D-06, -3.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.526242 1 Zn s 132 -6.436882 2 S s
24 4.989198 1 Zn px 125 -4.008408 2 S s
142 3.169497 2 S px 59 -2.399080 1 Zn dzz
57 -2.371507 1 Zn dyy 5 -1.353486 1 Zn s
4 -1.340579 1 Zn s 8 -1.063260 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.702129D-01
MO Center= -1.1D+00, -3.7D-06, 8.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.439706 1 Zn s 54 -6.197333 1 Zn dxx
132 4.442640 2 S s 57 -3.932880 1 Zn dyy
59 -3.937968 1 Zn dzz 24 -2.722971 1 Zn px
8 -2.591334 1 Zn s 142 -2.200404 2 S px
5 -2.025294 1 Zn s 125 1.682328 2 S s
Vector 46 Occ=0.000000D+00 E= 2.043319D-01
MO Center= 1.5D+00, -1.2D-06, -5.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519342 2 S py 134 -2.023536 2 S py
144 1.093134 2 S pz 135 -0.878008 2 S pz
140 -0.820323 2 S py 152 0.464959 2 S dxy
28 0.416472 1 Zn py 141 -0.355936 2 S pz
55 0.220490 1 Zn dxy 153 0.201748 2 S dxz
Vector 47 Occ=0.000000D+00 E= 2.132524D-01
MO Center= 1.5D+00, -4.9D-06, -5.4D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.616032 2 S pz 135 -2.067523 2 S pz
143 -1.135106 2 S py 134 0.897104 2 S py
141 -0.869801 2 S pz 29 0.428600 1 Zn pz
153 0.398447 2 S dxz 140 0.377409 2 S py
28 -0.185972 1 Zn py 152 -0.172882 2 S dxy
Vector 48 Occ=0.000000D+00 E= 2.173756D-01
MO Center= 5.3D-01, -1.9D-06, -3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.053429 1 Zn s 132 -8.095900 2 S s
133 4.220879 2 S px 24 3.751541 1 Zn px
57 -2.591094 1 Zn dyy 59 -2.545290 1 Zn dzz
142 -1.869398 2 S px 125 1.609201 2 S s
8 -1.179910 1 Zn s 139 0.882818 2 S px
Vector 49 Occ=0.000000D+00 E= 2.407022D-01
MO Center= 1.3D+00, 1.5D-05, -5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.122454 2 S dyz 156 -0.574590 2 S dzz
7 -0.506392 1 Zn s 133 -0.469109 2 S px
154 0.469626 2 S dyy 142 0.464159 2 S px
125 0.390475 2 S s 58 -0.383807 1 Zn dyz
24 -0.324013 1 Zn px 4 -0.234275 1 Zn s
Vector 50 Occ=0.000000D+00 E= 2.417580D-01
MO Center= 1.3D+00, 1.4D-05, -4.9D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.057541 2 S dyz 154 -0.568163 2 S dyy
156 0.568455 2 S dzz 58 -0.359596 1 Zn dyz
149 0.222170 2 S dyz 57 0.193368 1 Zn dyy
59 -0.193129 1 Zn dzz 148 -0.119362 2 S dyy
150 0.119418 2 S dzz 84 0.095081 1 Zn fxyz
Vector 51 Occ=0.000000D+00 E= 3.001843D-01
MO Center= 1.2D+00, -1.1D-04, -4.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.960753 2 S s 132 -2.401744 2 S s
124 -2.085205 2 S s 7 1.831423 1 Zn s
151 -1.818004 2 S dxx 54 -1.807030 1 Zn dxx
154 -1.292102 2 S dyy 156 -1.171972 2 S dzz
24 -1.107402 1 Zn px 59 -0.793447 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.045617D-01
MO Center= 8.2D-01, 1.0D-04, -3.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.675179 1 Zn dxy 143 -1.525800 2 S py
152 1.242545 2 S dxy 49 -0.750805 1 Zn dxy
56 0.726875 1 Zn dxz 144 -0.662071 2 S pz
153 0.539152 2 S dxz 134 0.514921 2 S py
31 0.389120 1 Zn dxy 50 -0.325782 1 Zn dxz
Vector 53 Occ=0.000000D+00 E= 3.191805D-01
MO Center= 8.1D-01, 2.6D-07, -3.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.652625 1 Zn dxz 144 -1.396112 2 S pz
153 1.258190 2 S dxz 50 -0.824469 1 Zn dxz
55 -0.717108 1 Zn dxy 143 0.605792 2 S py
152 -0.545953 2 S dxy 135 0.433400 2 S pz
32 0.428266 1 Zn dxz 49 0.357753 1 Zn dxy
Vector 54 Occ=0.000000D+00 E= 4.885401D-01
MO Center= 6.9D-01, 3.8D-06, -3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.566005 2 S s 7 -3.747877 1 Zn s
4 3.526145 1 Zn s 142 -3.290834 2 S px
5 3.145783 1 Zn s 57 2.425245 1 Zn dyy
59 2.122750 1 Zn dzz 24 -2.022477 1 Zn px
124 -1.928551 2 S s 132 1.711082 2 S s
Vector 55 Occ=0.000000D+00 E= 4.894582D-01
MO Center= -7.6D-01, 3.2D-07, 1.7D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.878698 1 Zn dyz 58 -1.071705 1 Zn dyz
51 -1.001259 1 Zn dyy 53 1.000794 1 Zn dzz
34 -0.961701 1 Zn dyz 57 0.572096 1 Zn dyy
59 -0.569970 1 Zn dzz 33 0.512113 1 Zn dyy
35 -0.512732 1 Zn dzz 40 0.488775 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.896598D-01
MO Center= -6.4D-01, 5.4D-07, -2.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.360704 2 S s 52 1.917883 1 Zn dyz
59 1.140130 1 Zn dzz 58 -1.095808 1 Zn dyz
7 -1.060158 1 Zn s 53 -1.032448 1 Zn dzz
4 0.987815 1 Zn s 34 -0.981886 1 Zn dyz
142 -0.985500 2 S px 5 0.878244 1 Zn s
Vector 57 Occ=0.000000D+00 E= 5.648085D-01
MO Center= -4.6D-01, -5.6D-06, -7.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.580569 1 Zn dxy 55 -1.423865 1 Zn dxy
31 -1.240518 1 Zn dxy 50 1.119749 1 Zn dxz
152 0.707127 2 S dxy 37 0.632678 1 Zn dxy
56 -0.617837 1 Zn dxz 32 -0.538280 1 Zn dxz
134 0.386569 2 S py 153 0.306834 2 S dxz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 13 Occ=1.000000D+00 E=-3.761037D+00
MO Center= -7.5D-01, 3.4D-07, -7.5D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.974036 1 Zn px 21 -0.037129 1 Zn px
18 -0.032429 1 Zn px 73 0.025815 1 Zn fxyy
75 0.025673 1 Zn fxzz 70 0.025365 1 Zn fxxx
Vector 14 Occ=1.000000D+00 E=-3.760754D+00
MO Center= -7.5D-01, -9.5D-07, 6.7D-06, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.891463 1 Zn pz 13 -0.386816 1 Zn py
23 -0.036085 1 Zn pz 20 -0.029249 1 Zn pz
72 0.025274 1 Zn fxxz 77 0.025207 1 Zn fyyz
79 0.025149 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-9.832133D-01
MO Center= 1.7D-01, 7.1D-08, -2.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.690969 1 Zn dxx 124 0.444070 2 S s
33 -0.356514 1 Zn dyy 35 -0.337659 1 Zn dzz
123 -0.239942 2 S s 125 0.205671 2 S s
122 -0.140087 2 S s 48 0.088224 1 Zn dxx
121 0.066381 2 S s 7 -0.059912 1 Zn s
Vector 16 Occ=1.000000D+00 E=-9.522766D-01
MO Center= -7.5D-01, -2.1D-06, 7.1D-07, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.531488 1 Zn dxz 31 -0.664525 1 Zn dxy
50 0.182712 1 Zn dxz 49 -0.079280 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-9.517285D-01
MO Center= -7.5D-01, 2.2D-06, 5.3D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.157659 1 Zn dyz 33 -0.605705 1 Zn dyy
35 0.605606 1 Zn dzz 52 0.133688 1 Zn dyz
51 -0.069941 1 Zn dyy 53 0.069944 1 Zn dzz
Vector 18 Occ=1.000000D+00 E=-9.517271D-01
MO Center= -7.5D-01, -5.9D-07, 1.2D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.211150 1 Zn dyz 35 -0.582396 1 Zn dzz
33 0.575132 1 Zn dyy 52 0.139785 1 Zn dyz
51 0.067635 1 Zn dyy 53 -0.065963 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-9.515948D-01
MO Center= -7.5D-01, 2.6D-06, 2.0D-06, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.532756 1 Zn dxy 32 0.665079 1 Zn dxz
49 0.183956 1 Zn dxy 50 0.079821 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-9.180777D-01
MO Center= 3.6D-01, 1.5D-06, -2.7D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.660578 1 Zn dxx 124 -0.498145 2 S s
35 -0.342612 1 Zn dzz 33 -0.334511 1 Zn dyy
123 0.265683 2 S s 125 -0.237267 2 S s
122 0.156207 2 S s 121 -0.073861 2 S s
48 0.070927 1 Zn dxx 151 -0.054047 2 S dxx
Vector 21 Occ=1.000000D+00 E=-5.955987D-01
MO Center= 6.5D-01, 2.1D-06, -3.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.405520 2 S px 4 0.355556 1 Zn s
125 0.202985 2 S s 136 0.197302 2 S px
124 0.182851 2 S s 3 0.178572 1 Zn s
129 -0.140758 2 S px 142 0.124450 2 S px
123 -0.097349 2 S s 6 -0.081511 1 Zn s
Vector 22 Occ=1.000000D+00 E=-5.231380D-01
MO Center= 1.3D+00, 2.3D-05, -4.9D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.533776 2 S pz 144 0.279198 2 S pz
138 0.254083 2 S pz 140 -0.231613 2 S py
131 -0.174740 2 S pz 32 -0.133193 1 Zn dxz
143 -0.121144 2 S py 137 -0.110246 2 S py
128 -0.091123 2 S pz 17 0.081256 1 Zn pz
Vector 23 Occ=0.000000D+00 E=-3.552873D-01
MO Center= -6.6D-01, 1.4D-04, -7.9D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.351130 2 S px 4 0.331626 1 Zn s
15 0.204343 1 Zn px 142 -0.187551 2 S px
18 0.177862 1 Zn px 136 -0.164903 2 S px
30 -0.139875 1 Zn dxx 3 0.133250 1 Zn s
129 0.114353 2 S px 24 0.106454 1 Zn px
Vector 24 Occ=0.000000D+00 E=-3.449215D-01
MO Center= 1.1D+00, -1.4D-04, -4.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.441062 2 S py 143 0.361412 2 S py
137 0.208013 2 S py 141 0.191376 2 S pz
144 0.156821 2 S pz 130 -0.150749 2 S py
16 0.113884 1 Zn py 31 -0.105201 1 Zn dxy
19 0.098317 1 Zn py 138 0.090260 2 S pz
Vector 25 Occ=0.000000D+00 E=-2.117919D-01
MO Center= -7.8D-01, -6.4D-06, 9.9D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.489728 1 Zn pz 17 0.351067 1 Zn pz
20 0.294376 1 Zn pz 25 -0.212507 1 Zn py
141 -0.182923 2 S pz 144 -0.181513 2 S pz
16 -0.152423 1 Zn py 19 -0.127642 1 Zn py
138 -0.083883 2 S pz 153 -0.083110 2 S dxz
Vector 26 Occ=0.000000D+00 E=-2.079455D-01
MO Center= -6.0D-01, -1.5D-05, -3.5D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.522439 1 Zn py 16 0.331293 1 Zn py
19 0.277256 1 Zn py 143 -0.266567 2 S py
140 -0.238044 2 S py 26 0.226702 1 Zn pz
17 0.143680 1 Zn pz 20 0.120396 1 Zn pz
144 -0.115667 2 S pz 141 -0.103292 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.362805D-01
MO Center= 1.2D-01, -5.5D-05, -2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.130806 1 Zn s 24 1.075204 1 Zn px
132 -0.843806 2 S s 8 0.408711 1 Zn s
125 -0.393512 2 S s 27 0.377502 1 Zn px
133 0.258158 2 S px 124 -0.239457 2 S s
142 0.149048 2 S px 139 0.120720 2 S px
Vector 28 Occ=0.000000D+00 E=-1.232755D-01
MO Center= -2.2D+00, 4.6D-06, 3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.859430 1 Zn s 132 0.690497 2 S s
4 0.602938 1 Zn s 24 -0.584994 1 Zn px
142 -0.285831 2 S px 5 0.260114 1 Zn s
27 -0.242493 1 Zn px 133 -0.214613 2 S px
30 -0.171929 1 Zn dxx 125 0.152577 2 S s
Vector 29 Occ=0.000000D+00 E=-8.592312D-02
MO Center= -4.0D-01, 5.1D-05, -9.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.937253 1 Zn pz 28 -0.403357 1 Zn py
17 -0.240656 1 Zn pz 26 -0.207148 1 Zn pz
135 0.198699 2 S pz 20 -0.195983 1 Zn pz
56 -0.138800 1 Zn dxz 16 0.103349 1 Zn py
25 0.089239 1 Zn py 134 -0.084652 2 S py
Vector 30 Occ=0.000000D+00 E=-8.560979D-02
MO Center= -1.7D-01, -5.1D-06, -1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.838275 1 Zn py 29 0.359728 1 Zn pz
16 -0.279958 1 Zn py 134 0.280355 2 S py
19 -0.226855 1 Zn py 25 -0.135752 1 Zn py
55 -0.123531 1 Zn dxy 135 0.121256 2 S pz
17 -0.120390 1 Zn pz 20 -0.097641 1 Zn pz
Vector 31 Occ=0.000000D+00 E=-6.456381D-02
MO Center= 2.1D+00, -6.1D-05, -6.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.029512 1 Zn s 132 -2.667440 2 S s
24 1.794568 1 Zn px 142 0.957224 2 S px
133 -0.513474 2 S px 27 -0.327027 1 Zn px
8 -0.321414 1 Zn s 59 -0.291881 1 Zn dzz
54 -0.227385 1 Zn dxx 57 -0.223225 1 Zn dyy
Vector 32 Occ=0.000000D+00 E=-4.880812D-02
MO Center= -7.0D-01, 1.9D-04, -4.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749554 2 S s 133 -2.304604 2 S px
24 -1.827808 1 Zn px 7 -1.640745 1 Zn s
27 1.121052 1 Zn px 59 -0.493394 1 Zn dzz
57 -0.401316 1 Zn dyy 8 -0.320665 1 Zn s
54 -0.276560 1 Zn dxx 51 -0.236445 1 Zn dyy
Vector 33 Occ=0.000000D+00 E=-4.662773D-02
MO Center= 3.6D-01, 4.9D-05, -2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.862349 2 S py 143 -0.847328 2 S py
135 0.813424 2 S pz 28 -0.755891 1 Zn py
55 0.406435 1 Zn dxy 144 -0.370321 2 S pz
29 -0.329800 1 Zn pz 25 -0.321708 1 Zn py
140 -0.229443 2 S py 56 0.177307 1 Zn dxz
Vector 34 Occ=0.000000D+00 E=-4.424901D-02
MO Center= 6.7D-01, -1.3D-04, -3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.030668 2 S pz 144 -0.993243 2 S pz
134 -0.885913 2 S py 29 -0.651464 1 Zn pz
26 -0.469259 1 Zn pz 143 0.433079 2 S py
56 0.365600 1 Zn dxz 28 0.284566 1 Zn py
25 0.204291 1 Zn py 17 0.187207 1 Zn pz
Vector 35 Occ=0.000000D+00 E=-3.179034D-02
MO Center= 3.9D-01, -8.2D-05, -2.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042625 2 S s 8 -2.159117 1 Zn s
24 -1.443556 1 Zn px 27 -1.006315 1 Zn px
142 -0.802769 2 S px 133 -0.735317 2 S px
59 -0.694896 1 Zn dzz 125 -0.677820 2 S s
58 0.652794 1 Zn dyz 54 -0.609003 1 Zn dxx
Vector 36 Occ=0.000000D+00 E=-1.892195D-02
MO Center= -6.7D-01, -1.4D-05, -2.0D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.210009 1 Zn dyz 57 -0.647305 1 Zn dyy
59 0.647049 1 Zn dzz 155 0.120980 2 S dyz
52 -0.108599 1 Zn dyz 40 -0.105121 1 Zn dyz
34 -0.072792 1 Zn dyz 154 -0.064680 2 S dyy
156 0.064729 2 S dzz 51 0.058038 1 Zn dyy
Vector 37 Occ=0.000000D+00 E=-1.834410D-02
MO Center= -2.7D-01, -9.6D-06, -1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.866259 2 S s 8 -1.451160 1 Zn s
58 -1.112245 1 Zn dyz 57 -1.050239 1 Zn dyy
24 -0.905401 1 Zn px 7 0.732317 1 Zn s
54 -0.693079 1 Zn dxx 133 -0.631042 2 S px
125 -0.444496 2 S s 27 -0.425594 1 Zn px
Vector 38 Occ=0.000000D+00 E=-1.439388D-02
MO Center= -1.2D+00, -9.8D-06, 1.2D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.073195 1 Zn s 132 -6.892112 2 S s
133 3.367242 2 S px 8 -2.654247 1 Zn s
24 2.170840 1 Zn px 59 -1.301130 1 Zn dzz
57 -1.239265 1 Zn dyy 54 -1.189892 1 Zn dxx
125 0.984896 2 S s 27 0.588606 1 Zn px
Vector 39 Occ=0.000000D+00 E= 1.546774D-02
MO Center= -6.0D-01, 6.5D-05, -3.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.892706 1 Zn dxy 56 0.820885 1 Zn dxz
28 0.584205 1 Zn py 143 -0.564704 2 S py
134 -0.318680 2 S py 16 0.258684 1 Zn py
29 0.253306 1 Zn pz 144 -0.244929 2 S pz
152 -0.245129 2 S dxy 25 -0.237404 1 Zn py
Vector 40 Occ=0.000000D+00 E= 2.024887D-02
MO Center= -7.0D-01, 3.3D-05, -2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.708679 1 Zn dxz 55 -0.740880 1 Zn dxy
29 0.706463 1 Zn pz 26 -0.541886 1 Zn pz
144 -0.404283 2 S pz 17 0.375965 1 Zn pz
135 -0.374505 2 S pz 28 -0.306468 1 Zn py
20 0.296551 1 Zn pz 153 -0.263312 2 S dxz
Vector 41 Occ=0.000000D+00 E= 3.982029D-02
MO Center= -3.2D-01, -6.9D-05, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.127704 1 Zn py 26 0.923339 1 Zn pz
28 -0.895446 1 Zn py 55 0.853938 1 Zn dxy
16 -0.835073 1 Zn py 19 -0.672669 1 Zn py
29 -0.388683 1 Zn pz 56 0.370428 1 Zn dxz
17 -0.362343 1 Zn pz 134 -0.317604 2 S py
Vector 42 Occ=0.000000D+00 E= 5.173895D-02
MO Center= -3.4D-01, 1.4D-05, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.040920 1 Zn pz 56 1.089242 1 Zn dxz
25 -0.885693 1 Zn py 29 -0.820186 1 Zn pz
17 -0.781171 1 Zn pz 20 -0.630404 1 Zn pz
144 -0.495944 2 S pz 55 -0.472747 1 Zn dxy
28 0.355893 1 Zn py 16 0.339044 1 Zn py
Vector 43 Occ=0.000000D+00 E= 6.811755D-02
MO Center= 4.0D-02, 2.1D-05, -2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.798763 2 S s 7 8.688081 1 Zn s
24 6.065606 1 Zn px 133 4.594425 2 S px
54 1.350349 1 Zn dxx 4 1.048064 1 Zn s
15 -1.023366 1 Zn px 18 -0.921636 1 Zn px
27 -0.840261 1 Zn px 5 0.716665 1 Zn s
Vector 44 Occ=0.000000D+00 E= 1.212135D-01
MO Center= 1.1D+00, -3.6D-06, -4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.916821 1 Zn s 132 -5.258995 2 S s
24 4.205064 1 Zn px 125 -3.738698 2 S s
142 3.193436 2 S px 57 -2.584761 1 Zn dyy
59 -2.592169 1 Zn dzz 4 -1.559716 1 Zn s
5 -1.546057 1 Zn s 8 -1.160537 1 Zn s
Vector 45 Occ=0.000000D+00 E= 1.756153D-01
MO Center= -1.1D+00, 1.1D-04, 1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.109234 1 Zn s 54 -6.368885 1 Zn dxx
132 4.715291 2 S s 57 -3.893983 1 Zn dyy
59 -3.909750 1 Zn dzz 24 -2.937833 1 Zn px
8 -2.567686 1 Zn s 142 -2.492079 2 S px
5 -2.075209 1 Zn s 125 2.040982 2 S s
Vector 46 Occ=0.000000D+00 E= 1.862447D-01
MO Center= 1.4D+00, -1.4D-04, -5.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.834667 2 S py 134 -2.269826 2 S py
144 1.231004 2 S pz 135 -0.985599 2 S pz
140 -0.983713 2 S py 28 0.509131 1 Zn py
141 -0.427193 2 S pz 29 0.221119 1 Zn pz
152 0.208356 2 S dxy 49 -0.184426 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 2.110480D-01
MO Center= 1.5D+00, -1.2D-06, -5.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.695412 2 S pz 135 -2.107873 2 S pz
143 -1.170635 2 S py 134 0.915559 2 S py
141 -0.909352 2 S pz 29 0.446607 1 Zn pz
140 0.394939 2 S py 153 0.327455 2 S dxz
28 -0.193951 1 Zn py 50 -0.154953 1 Zn dxz
Vector 48 Occ=0.000000D+00 E= 2.220253D-01
MO Center= 4.5D-01, -3.2D-06, -2.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.152792 1 Zn s 132 -8.168039 2 S s
133 4.232167 2 S px 24 3.926100 1 Zn px
57 -2.611812 1 Zn dyy 59 -2.593030 1 Zn dzz
142 -1.820501 2 S px 125 1.408342 2 S s
8 -1.193340 1 Zn s 139 0.914588 2 S px
Vector 49 Occ=0.000000D+00 E= 2.766923D-01
MO Center= 1.3D+00, 3.7D-06, -5.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.075420 2 S dyz 154 -0.574840 2 S dyy
156 0.574832 2 S dzz 58 -0.321485 1 Zn dyz
149 0.206301 2 S dyz 57 0.171901 1 Zn dyy
59 -0.171780 1 Zn dzz 148 -0.110278 2 S dyy
150 0.110271 2 S dzz 84 0.101055 1 Zn fxyz
Vector 50 Occ=0.000000D+00 E= 2.892452D-01
MO Center= 1.3D+00, -7.7D-06, -5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.155852 2 S s 155 1.124772 2 S dyz
156 -0.871213 2 S dzz 124 -0.540572 2 S s
132 -0.456233 2 S s 151 -0.412764 2 S dxx
54 -0.380699 1 Zn dxx 58 -0.323593 1 Zn dyz
24 -0.304937 1 Zn px 149 0.211260 2 S dyz
Vector 51 Occ=0.000000D+00 E= 2.999353D-01
MO Center= 1.2D+00, 1.8D-05, -4.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.417647 2 S s 132 -2.699555 2 S s
124 -2.189426 2 S s 7 2.149445 1 Zn s
151 -1.874850 2 S dxx 54 -1.842779 1 Zn dxx
154 -1.449189 2 S dyy 156 -1.221704 2 S dzz
24 -0.980039 1 Zn px 59 -0.808104 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 3.203310D-01
MO Center= 7.9D-01, 2.5D-05, -3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.611273 1 Zn dxy 152 1.316100 2 S dxy
143 -1.086946 2 S py 49 -0.846268 1 Zn dxy
56 0.699029 1 Zn dxz 153 0.570976 2 S dxz
144 -0.471504 2 S pz 31 0.443534 1 Zn dxy
50 -0.367148 1 Zn dxz 146 0.266964 2 S dxy
Vector 53 Occ=0.000000D+00 E= 3.314873D-01
MO Center= 7.7D-01, 4.6D-06, -3.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.677704 1 Zn dxz 144 -1.267449 2 S pz
153 1.273225 2 S dxz 50 -0.877265 1 Zn dxz
55 -0.727857 1 Zn dxy 143 0.549922 2 S py
152 -0.552376 2 S dxy 32 0.454898 1 Zn dxz
49 0.380587 1 Zn dxy 135 0.335963 2 S pz
Vector 54 Occ=0.000000D+00 E= 4.827345D-01
MO Center= -1.4D-01, 8.0D-07, -1.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.914598 2 S s 7 -2.868517 1 Zn s
4 2.602156 1 Zn s 5 2.457345 1 Zn s
57 2.188360 1 Zn dyy 142 -2.082193 2 S px
52 -1.563903 1 Zn dyz 59 1.360923 1 Zn dzz
24 -1.331325 1 Zn px 124 -1.195510 2 S s
Vector 55 Occ=0.000000D+00 E= 4.899127D-01
MO Center= -7.6D-01, 3.1D-06, 1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.876122 1 Zn dyz 58 -1.070679 1 Zn dyz
51 -1.002967 1 Zn dyy 53 1.002888 1 Zn dzz
34 -0.960246 1 Zn dyz 57 0.572503 1 Zn dyy
59 -0.572211 1 Zn dzz 33 0.513275 1 Zn dyy
35 -0.513372 1 Zn dzz 40 0.489101 1 Zn dyz
Vector 56 Occ=0.000000D+00 E= 4.973301D-01
MO Center= 1.9D-01, 4.8D-06, -2.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.937949 2 S s 7 -3.534572 1 Zn s
4 3.211656 1 Zn s 5 2.905167 1 Zn s
142 -2.592453 2 S px 59 2.480163 1 Zn dzz
57 1.808251 1 Zn dyy 24 -1.616651 1 Zn px
124 -1.467318 2 S s 132 1.470366 2 S s
Vector 57 Occ=0.000000D+00 E= 5.623604D-01
MO Center= -4.3D-01, -1.1D-05, -7.8D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.551948 1 Zn dxy 55 -1.355374 1 Zn dxy
31 -1.234712 1 Zn dxy 50 1.107134 1 Zn dxz
152 0.779054 2 S dxy 37 0.631609 1 Zn dxy
56 -0.588009 1 Zn dxz 32 -0.535665 1 Zn dxz
153 0.337988 2 S dxz 134 0.315266 2 S py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Zn -1.423036 0.000000 0.000000 -0.000004 0.000002 0.000003
2 S 2.713590 0.000000 -0.010000 0.000004 -0.000002 -0.000003
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.1237 0.0000 0.0000 -0.1237 -0.0000 -0.0000
2 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0002
3 0.0000 0.0001 0.0003 0.0000 0.0000 -0.0003
4 -0.1237 0.0000 0.0000 0.1237 0.0000 0.0000
5 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001
6 -0.0000 -0.0002 -0.0003 0.0000 0.0001 0.0003
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-131715-perm/dft-m06-2x-131715.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-131715-perm/dft-m06-2x-131715.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
--------------------------------------------------------------------------
Zn 1 -1.4230356D+00 0.0000000D+00 0.0000000D+00 6.3929100D+01
S 2 2.7135902D+00 0.0000000D+00 0.0000000D+00 3.1972070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.93455D+00
2 3.04186D-06 2.55205D-05
3 3.01810D-06 1.89222D-03 4.45937D-03
4 -2.73555D+00 1.88318D-07 1.82150D-07 3.86820D+00
5 -8.78896D-06 -3.60872D-05 2.75804D-05 6.08097D-06 5.10290D-05
6 -8.71728D-06 -5.37896D-03 -6.30576D-03 6.03460D-06 3.78355D-03 8.91665D-03
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -10.14 -3.48 -0.02 7.04 20.52 391.58
1 0.00006 0.00021 0.10211 0.00008 0.00004 -0.07221
2 -0.07580 0.09028 -0.00017 0.00962 0.04066 -0.00000
3 -0.03412 -0.04617 0.00017 -0.09295 0.06089 -0.00000
4 0.00006 0.00021 0.10211 0.00008 0.00004 0.14439
5 0.09113 0.10282 -0.00017 -0.10629 -0.03322 0.00000
6 -0.09568 -0.01216 0.00017 -0.05021 -0.13948 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:1.3685D-45
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.93455D+00
2 -2.07024D-22 0.00000D+00
3 -6.21073D-22 0.00000D+00 0.00000D+00
4 -2.73555D+00 5.12299D-22 4.39114D-22 3.86820D+00
5 2.34194D-21 0.00000D+00 0.00000D+00 -2.48371D-21 0.00000D+00
6 1.46371D-21 0.00000D+00 0.00000D+00 -2.48371D-21 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.04394405 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 364.701802754837 0.000000000000
0.000000000000 0.000000000000 364.701802754837
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.165067 cm-1 ( 0.237489 K)
C= 0.165067 cm-1 ( 0.237489 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.560 kcal/mol ( 0.000892 au)
Thermal correction to Energy = 2.239 kcal/mol ( 0.003569 au)
Thermal correction to Enthalpy = 2.832 kcal/mol ( 0.004512 au)
Total Entropy = 56.728 cal/mol-K
- Translational = 39.576 cal/mol-K (mol. weight = 95.9012)
- Rotational = 16.159 cal/mol-K (symmetry # = 1)
- Vibrational = 0.994 cal/mol-K
Cv (constant volume heat capacity) = 6.453 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.488 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 0.00 391.58
1 0.00000 0.00000 0.00000 0.00000 0.10211 -0.07221
2 0.12507 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.12507 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.10211 0.14439
5 0.00000 0.00000 0.17685 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.17685 0.00000 0.00000
vib:animation F
Task times cpu: 983.9s wall: 1029.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 30.000 2.223
2 16.000 2.023
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.42303556 0.00000000 0.00000000 2.223
2 2.71359023 0.00000000 0.00000000 2.023
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 104, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 196
molecular surface = 86.528 angstrom**2
molecular volume = 61.653 angstrom**3
G(cav/disp) = 1.293 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 : 45
Alpha electrons : 23
Beta electrons : 22
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: 156
number of shells: 40
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.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 30.000 2.223
2 16.000 2.023
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.42303556 0.00000000 0.00000000 2.223
2 2.71359023 0.00000000 0.00000000 2.023
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 104, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 196
molecular surface = 86.528 angstrom**2
molecular volume = 61.653 angstrom**3
G(cav/disp) = 1.293 kcal/mol
...... end of -cosmo- initialization ......
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.88D-06 2.58D-06 2.58D-06 4.27D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=S1Zn1 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 -2177.2608340052 7.42D-05 1.60D-05 2091.7
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2177.3743445760 9.05D-02 4.30D-02 2102.3
2 -2177.3788009343 3.87D-02 1.99D-02 2138.4
3 -2177.3796570118 1.69D-02 7.79D-03 2192.0
4 -2177.3797919301 6.78D-03 2.90D-03 2254.6
ga_iter_lsolve: convergence stagnant ... aborting solve
5 -2177.3798078884 2.62D-03 1.10D-03 2316.4
ga_iter_lsolve: convergence stagnant ... aborting solve
6 -2177.3798085056 1.04D-03 4.32D-04 2371.9
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
7 -2177.3798087813 7.78D-04 2.12D-04 2416.6
8 -2177.3798063119 9.03D-04 2.11D-04 2438.3
9 -2177.3798056662 1.95D-03 3.10D-04 2459.7
10 -2177.3798064240 3.95D-03 6.04D-04 2491.5
11 -2177.3798086533 7.78D-03 1.55D-03 2545.1
12 -2177.3798308805 6.43D-03 2.33D-03 2577.6
13 -2177.3798591095 5.36D-03 1.10D-03 2599.2
14 -2177.3798586609 4.20D-03 6.69D-04 2620.7
15 -2177.3798599887 2.75D-03 5.11D-04 2642.6
16 -2177.3798616216 1.37D-03 2.03D-04 2653.6
17 -2177.3798611713 1.02D-03 2.17D-04 2664.4
18 -2177.3798611539 5.36D-04 7.08D-05 2675.3
19 -2177.3798614764 8.03D-04 1.17D-04 2697.1
20 -2177.3798616537 6.63D-04 8.63D-05 2718.4
21 -2177.3798613207 8.00D-04 1.86D-04 2739.7
22 -2177.3798622942 1.66D-03 2.14D-04 2772.9
23 -2177.3798623170 3.34D-03 4.19D-04 2815.9
24 -2177.3798617524 2.66D-03 4.97D-04 2826.7
25 -2177.3798629065 1.77D-03 3.53D-04 2848.3
26 -2177.3798645931 8.41D-04 2.05D-04 2859.2
27 -2177.3798647493 6.53D-04 1.57D-04 2880.9
28 -2177.3798647742 2.50D-04 4.16D-05 2902.4
Total DFT energy = -2177.379864774206
One electron energy = -3242.360051003752
Coulomb energy = 1054.945061232455
Exchange-Corr. energy = -96.604726795948
Nuclear repulsion energy = 116.036601952572
COSMO energy = -9.396750159533
Numeric. integr. density = 44.999999981741
Total iterative time = 819.2s
COSMO solvation results
-----------------------
gas phase energy = -2177.260834005208
sol phase energy = -2177.379864774206
(electrostatic) solvation energy = 0.119030768998 ( 74.69 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.494876D+02
MO Center= -7.5D-01, 2.4D-18, 1.4D-18, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002359 1 Zn s 2 0.028605 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.995644D+01
MO Center= 1.4D+00, -5.5D-18, 3.5D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654188 2 S s 120 0.410783 2 S s
Vector 3 Occ=1.000000D+00 E=-4.298250D+01
MO Center= -7.5D-01, 1.2D-15, 1.4D-15, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980308 1 Zn s 3 -0.049720 1 Zn s
108 0.029665 1 Zn gxxyy 110 0.029639 1 Zn gxxzz
117 0.029664 1 Zn gyyzz 4 0.025793 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.796545D+01
MO Center= -7.5D-01, -1.6D-14, -1.7D-19, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998305 1 Zn py
Vector 5 Occ=1.000000D+00 E=-3.796489D+01
MO Center= -7.5D-01, 6.2D-16, -1.6D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998304 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.796404D+01
MO Center= -7.5D-01, 9.3D-15, 1.2D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998422 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.315643D+00
MO Center= 1.4D+00, 4.5D-15, 1.8D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.594544 2 S s 122 0.519432 2 S s
121 -0.320863 2 S s 120 -0.119780 2 S s
124 0.028206 2 S s
Vector 8 Occ=1.000000D+00 E=-6.246978D+00
MO Center= 1.4D+00, -3.3D-15, -4.9D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708569 2 S py 127 0.379975 2 S py
137 0.053795 2 S py
Vector 9 Occ=1.000000D+00 E=-6.235087D+00
MO Center= 1.4D+00, -9.4D-16, -2.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708557 2 S px 126 0.379543 2 S px
136 0.055355 2 S px
Vector 10 Occ=1.000000D+00 E=-6.229698D+00
MO Center= 1.4D+00, 2.3D-16, -1.5D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.708901 2 S pz 128 0.380175 2 S pz
138 0.052523 2 S pz
Vector 11 Occ=1.000000D+00 E=-5.184848D+00
MO Center= -7.6D-01, 3.0D-14, 1.9D-14, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640802 1 Zn s 4 0.367115 1 Zn s
30 0.169746 1 Zn dxx 33 0.170157 1 Zn dyy
35 0.169781 1 Zn dzz 5 -0.114886 1 Zn s
48 0.098346 1 Zn dxx 51 0.098323 1 Zn dyy
53 0.098319 1 Zn dzz 2 -0.076153 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.565261D+00
MO Center= -7.5D-01, -5.1D-14, 5.0D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.973337 1 Zn py 22 -0.037824 1 Zn py
19 -0.031464 1 Zn py 71 0.026245 1 Zn fxxy
76 0.026123 1 Zn fyyy 78 0.025946 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.564173D+00
MO Center= -7.5D-01, 6.9D-14, -7.2D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975587 1 Zn px 21 -0.035881 1 Zn px
18 -0.032295 1 Zn px
Vector 14 Occ=1.000000D+00 E=-3.564029D+00
MO Center= -7.5D-01, 2.2D-16, 7.2D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.973448 1 Zn pz 23 -0.037802 1 Zn pz
20 -0.031478 1 Zn pz 72 0.026221 1 Zn fxxz
77 0.026144 1 Zn fyyz 79 0.025965 1 Zn fzzz
Vector 15 Occ=1.000000D+00 E=-8.308547D-01
MO Center= 9.9D-01, 2.7D-14, 4.5D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.591352 2 S s 30 0.354724 1 Zn dxx
123 -0.331769 2 S s 125 0.269763 2 S s
122 -0.186920 2 S s 33 -0.175012 1 Zn dyy
35 -0.175079 1 Zn dzz 121 0.091095 2 S s
151 0.070194 2 S dxx 154 0.062850 2 S dyy
Vector 16 Occ=1.000000D+00 E=-7.568863D-01
MO Center= -7.5D-01, 4.9D-14, 6.1D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.676015 1 Zn dxy 49 0.191159 1 Zn dxy
32 0.025893 1 Zn dxz 140 0.025702 2 S py
Vector 17 Occ=1.000000D+00 E=-7.555447D-01
MO Center= -7.5D-01, 2.2D-14, 3.1D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.676306 1 Zn dxz 50 0.190669 1 Zn dxz
31 -0.025898 1 Zn dxy
Vector 18 Occ=1.000000D+00 E=-7.554708D-01
MO Center= -7.5D-01, -9.7D-16, -2.4D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.857648 1 Zn dyy 35 -0.817573 1 Zn dzz
34 0.112745 1 Zn dyz 51 0.097658 1 Zn dyy
53 -0.092437 1 Zn dzz 30 -0.039265 1 Zn dxx
Vector 19 Occ=1.000000D+00 E=-7.554599D-01
MO Center= -7.5D-01, -3.8D-14, -8.1D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.676706 1 Zn dyz 52 0.190404 1 Zn dyz
33 -0.057103 1 Zn dyy 35 0.055643 1 Zn dzz
Vector 20 Occ=1.000000D+00 E=-7.438331D-01
MO Center= -4.1D-01, -3.2D-13, -9.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.891189 1 Zn dxx 35 -0.487541 1 Zn dzz
33 -0.413549 1 Zn dyy 124 -0.258680 2 S s
123 0.142515 2 S s 125 -0.119264 2 S s
48 0.099228 1 Zn dxx 122 0.081028 2 S s
53 -0.061116 1 Zn dzz 51 -0.053612 1 Zn dyy
Vector 21 Occ=1.000000D+00 E=-4.243990D-01
MO Center= 9.6D-01, 5.0D-13, 5.4D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472180 2 S px 4 0.276352 1 Zn s
136 0.231980 2 S px 125 0.179017 2 S s
129 -0.163035 2 S px 142 0.157151 2 S px
3 0.152331 1 Zn s 124 0.133304 2 S s
35 -0.086325 1 Zn dzz 126 -0.083840 2 S px
Vector 22 Occ=1.000000D+00 E=-3.962831D-01
MO Center= 1.3D+00, 2.0D-12, -7.2D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.610170 2 S py 137 0.295762 2 S py
143 0.292694 2 S py 130 -0.201064 2 S py
31 -0.159572 1 Zn dxy 127 -0.103135 2 S py
134 -0.078133 2 S py 16 0.051110 1 Zn py
152 -0.050731 2 S dxy 19 0.045561 1 Zn py
Vector 23 Occ=1.000000D+00 E=-3.618901D-01
MO Center= 1.3D+00, 3.1D-14, -5.7D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.587848 2 S pz 144 0.322394 2 S pz
138 0.283617 2 S pz 131 -0.194237 2 S pz
32 -0.154660 1 Zn dxz 128 -0.100336 2 S pz
135 -0.075626 2 S pz 17 0.059270 1 Zn pz
20 0.052856 1 Zn pz 153 -0.049784 2 S dxz
Vector 24 Occ=0.000000D+00 E=-1.425355D-01
MO Center= -8.7D-01, -8.6D-13, 5.3D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.403831 1 Zn s 139 -0.296588 2 S px
7 -0.242019 1 Zn s 142 -0.200001 2 S px
3 0.163654 1 Zn s 30 -0.158552 1 Zn dxx
136 -0.139519 2 S px 15 0.133631 1 Zn px
132 0.125636 2 S s 18 0.120715 1 Zn px
Vector 25 Occ=0.000000D+00 E=-1.458410D-02
MO Center= -8.8D-01, -8.1D-12, 4.6D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.432669 1 Zn py 28 0.404238 1 Zn py
16 0.300659 1 Zn py 19 0.255688 1 Zn py
143 -0.156426 2 S py 140 -0.153790 2 S py
134 -0.124537 2 S py 152 -0.109933 2 S dxy
137 -0.077418 2 S py 130 0.047608 2 S py
Vector 26 Occ=0.000000D+00 E=-1.350688D-02
MO Center= -8.8D-01, -7.6D-14, 6.4D-14, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.468562 1 Zn pz 29 0.394609 1 Zn pz
17 0.286990 1 Zn pz 20 0.244124 1 Zn pz
144 -0.179685 2 S pz 141 -0.166427 2 S pz
135 -0.125597 2 S pz 153 -0.095521 2 S dxz
138 -0.078934 2 S pz 131 0.050293 2 S pz
Vector 27 Occ=0.000000D+00 E= 5.266927D-03
MO Center= 1.6D+00, -1.3D-11, -6.2D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -2.001455 1 Zn s 7 1.979118 1 Zn s
27 -0.705736 1 Zn px 59 -0.390764 1 Zn dzz
57 -0.370573 1 Zn dyy 132 0.363867 2 S s
54 -0.315432 1 Zn dxx 4 -0.200678 1 Zn s
3 -0.194977 1 Zn s 5 -0.188679 1 Zn s
Vector 28 Occ=0.000000D+00 E= 1.464602D-02
MO Center= -3.2D+00, 4.2D-11, 2.7D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.534033 1 Zn s 8 -1.351474 1 Zn s
27 0.979478 1 Zn px 132 -0.717307 2 S s
54 -0.433126 1 Zn dxx 133 0.429428 2 S px
57 -0.374857 1 Zn dyy 59 -0.371151 1 Zn dzz
3 -0.218241 1 Zn s 4 -0.215299 1 Zn s
Vector 29 Occ=0.000000D+00 E= 3.008670D-02
MO Center= -3.9D-01, -1.2D-11, -1.8D-13, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.213345 1 Zn py 25 -0.831160 1 Zn py
134 0.181199 2 S py 16 -0.133512 1 Zn py
19 -0.117525 1 Zn py 152 0.108898 2 S dxy
55 -0.076434 1 Zn dxy 140 0.040762 2 S py
146 0.031144 2 S dxy
Vector 30 Occ=0.000000D+00 E= 3.114328D-02
MO Center= -3.2D-01, -3.6D-13, 2.0D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.199633 1 Zn pz 26 -0.851790 1 Zn pz
135 0.222771 2 S pz 17 -0.131304 1 Zn pz
20 -0.115404 1 Zn pz 153 0.097911 2 S dxz
56 -0.086201 1 Zn dxz 141 0.030724 2 S pz
147 0.028935 2 S dxz 144 0.027488 2 S pz
Vector 31 Occ=0.000000D+00 E= 6.498306D-02
MO Center= 2.1D+00, -5.4D-13, -1.3D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.946072 2 S px 142 -1.203913 2 S px
7 1.044110 1 Zn s 132 -0.824210 2 S s
27 -0.789793 1 Zn px 57 0.551665 1 Zn dyy
24 0.527783 1 Zn px 59 0.529449 1 Zn dzz
5 0.391675 1 Zn s 8 -0.392364 1 Zn s
Vector 32 Occ=0.000000D+00 E= 7.995260D-02
MO Center= 9.6D-01, -4.2D-13, 4.6D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.415445 2 S pz 144 -1.192078 2 S pz
29 -0.855659 1 Zn pz 26 -0.320795 1 Zn pz
138 -0.113397 2 S pz 17 0.103902 1 Zn pz
20 0.085091 1 Zn pz 131 0.054086 2 S pz
153 0.045573 2 S dxz 50 0.043950 1 Zn dxz
Vector 33 Occ=0.000000D+00 E= 8.127956D-02
MO Center= 1.0D+00, -2.0D-12, 1.9D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.456566 2 S py 143 -1.233907 2 S py
28 -0.818594 1 Zn py 25 -0.381165 1 Zn py
16 0.122460 1 Zn py 137 -0.114755 2 S py
19 0.099678 1 Zn py 49 0.056052 1 Zn dxy
130 0.050746 2 S py 152 0.049895 2 S dxy
Vector 34 Occ=0.000000D+00 E= 9.192423D-02
MO Center= -5.4D-01, -1.9D-12, 7.7D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.231530 1 Zn s 24 2.818894 1 Zn px
132 -1.957511 2 S s 125 -1.623853 2 S s
27 -1.084249 1 Zn px 133 0.882177 2 S px
142 0.773408 2 S px 8 -0.643082 1 Zn s
151 0.240441 2 S dxx 156 0.183079 2 S dzz
Vector 35 Occ=0.000000D+00 E= 1.042517D-01
MO Center= -9.1D-01, -1.9D-11, -2.9D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.915600 1 Zn s 8 -3.399851 1 Zn s
54 -2.427833 1 Zn dxx 57 -2.308089 1 Zn dyy
59 -2.257255 1 Zn dzz 133 0.985023 2 S px
142 -0.921314 2 S px 3 -0.786535 1 Zn s
53 -0.770021 1 Zn dzz 48 -0.758577 1 Zn dxx
Vector 36 Occ=0.000000D+00 E= 1.286569D-01
MO Center= 5.5D-01, 2.1D-11, -3.8D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.250371 1 Zn s 132 -12.047840 2 S s
24 4.889014 1 Zn px 133 4.479106 2 S px
125 1.549210 2 S s 59 -0.713855 1 Zn dzz
57 -0.688690 1 Zn dyy 142 0.568732 2 S px
8 -0.563381 1 Zn s 27 0.521977 1 Zn px
Vector 37 Occ=0.000000D+00 E= 1.771676D-01
MO Center= -6.1D-01, 1.6D-12, -1.1D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.784116 1 Zn dyz 155 0.259564 2 S dyz
52 -0.230418 1 Zn dyz 40 -0.188577 1 Zn dyz
116 -0.071504 1 Zn gyyyz 118 -0.071557 1 Zn gyzzz
109 -0.071112 1 Zn gxxyz 149 0.060417 2 S dyz
46 0.054922 1 Zn dyz 34 -0.053167 1 Zn dyz
Vector 38 Occ=0.000000D+00 E= 1.795263D-01
MO Center= -6.0D-01, 2.5D-12, -1.2D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.042853 1 Zn dzz 57 -0.734556 1 Zn dyy
7 -0.432152 1 Zn s 54 0.154727 1 Zn dxx
154 -0.146982 2 S dyy 51 0.134915 1 Zn dyy
156 0.119308 2 S dzz 8 0.117274 1 Zn s
41 -0.098045 1 Zn dzz 53 -0.091859 1 Zn dzz
Vector 39 Occ=0.000000D+00 E= 1.877926D-01
MO Center= -9.4D-01, -5.2D-12, 7.7D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.359593 1 Zn py 55 -1.309017 1 Zn dxy
16 -0.731754 1 Zn py 28 -0.675572 1 Zn py
19 -0.582589 1 Zn py 143 0.369853 2 S py
152 0.310959 2 S dxy 13 -0.254150 1 Zn py
88 0.247618 1 Zn fyzz 86 0.245165 1 Zn fyyy
Vector 40 Occ=0.000000D+00 E= 1.909630D-01
MO Center= -9.5D-01, 2.2D-13, 5.6D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.417398 1 Zn pz 56 -1.276467 1 Zn dxz
17 -0.775390 1 Zn pz 29 -0.674694 1 Zn pz
20 -0.618012 1 Zn pz 144 0.424142 2 S pz
153 0.271923 2 S dxz 14 -0.267272 1 Zn pz
89 0.258737 1 Zn fzzz 87 0.256052 1 Zn fyyz
Vector 41 Occ=0.000000D+00 E= 2.238710D-01
MO Center= -3.0D-01, -1.7D-12, 4.5D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.899942 1 Zn dxz 26 1.728429 1 Zn pz
144 -0.853004 2 S pz 17 -0.672390 1 Zn pz
20 -0.542947 1 Zn pz 29 -0.475302 1 Zn pz
14 -0.225710 1 Zn pz 50 -0.214148 1 Zn dxz
87 0.203827 1 Zn fyyz 89 0.204193 1 Zn fzzz
Vector 42 Occ=0.000000D+00 E= 2.286605D-01
MO Center= -2.9D-01, 1.9D-12, -8.3D-13, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.787056 1 Zn dxy 25 1.776243 1 Zn py
143 -0.875200 2 S py 16 -0.704463 1 Zn py
19 -0.568445 1 Zn py 28 -0.516293 1 Zn py
13 -0.236312 1 Zn py 152 -0.218989 2 S dxy
86 0.213883 1 Zn fyyy 88 0.214032 1 Zn fyzz
Vector 43 Occ=0.000000D+00 E= 2.320155D-01
MO Center= -7.7D-02, -6.5D-12, -5.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.074857 2 S s 7 -5.156643 1 Zn s
24 -5.148366 1 Zn px 133 -3.673639 2 S px
54 -2.063955 1 Zn dxx 4 -1.475104 1 Zn s
5 -1.189122 1 Zn s 15 1.022497 1 Zn px
59 -1.020956 1 Zn dzz 57 -1.007293 1 Zn dyy
Vector 44 Occ=0.000000D+00 E= 2.771197D-01
MO Center= 7.9D-01, 3.2D-13, -1.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.598491 1 Zn s 132 -5.355370 2 S s
24 4.343480 1 Zn px 125 -3.905341 2 S s
142 3.266917 2 S px 59 -2.259132 1 Zn dzz
57 -2.247792 1 Zn dyy 4 -1.698588 1 Zn s
5 -1.572770 1 Zn s 8 -0.719845 1 Zn s
Vector 45 Occ=0.000000D+00 E= 3.369026D-01
MO Center= -8.3D-01, 9.1D-12, -6.3D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.031577 1 Zn s 54 -5.933850 1 Zn dxx
57 -4.521586 1 Zn dyy 59 -4.501549 1 Zn dzz
5 -2.593178 1 Zn s 142 -2.604448 2 S px
8 -2.447285 1 Zn s 4 -2.263657 1 Zn s
3 -1.843202 1 Zn s 132 1.820845 2 S s
Vector 46 Occ=0.000000D+00 E= 3.606536D-01
MO Center= 1.5D+00, 1.8D-14, 1.3D-11, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.871738 2 S pz 135 -2.144472 2 S pz
141 -1.013759 2 S pz 29 0.430185 1 Zn pz
153 0.292605 2 S dxz 50 -0.162224 1 Zn dxz
56 0.138675 1 Zn dxz 138 -0.130975 2 S pz
131 0.118680 2 S pz 17 -0.090190 1 Zn pz
Vector 47 Occ=0.000000D+00 E= 3.622847D-01
MO Center= 1.5D+00, -9.7D-12, -2.5D-13, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.766981 2 S py 134 -2.077989 2 S py
140 -0.954724 2 S py 28 0.402074 1 Zn py
152 0.357805 2 S dxy 55 0.207234 1 Zn dxy
137 -0.156290 2 S py 49 -0.144311 1 Zn dxy
130 0.121817 2 S py 16 -0.097908 1 Zn py
Vector 48 Occ=0.000000D+00 E= 3.991053D-01
MO Center= -3.5D-02, 9.8D-13, -2.5D-12, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.588629 1 Zn s 132 -8.307743 2 S s
24 4.161636 1 Zn px 133 3.588786 2 S px
57 -1.873783 1 Zn dyy 59 -1.858757 1 Zn dzz
54 1.044238 1 Zn dxx 125 1.016948 2 S s
142 -0.907382 2 S px 139 0.844583 2 S px
Vector 49 Occ=0.000000D+00 E= 4.249104D-01
MO Center= 1.2D+00, -8.1D-13, 4.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.884417 2 S dzz 125 -0.700133 2 S s
154 -0.649817 2 S dyy 57 0.564058 1 Zn dyy
7 -0.473275 1 Zn s 132 0.318171 2 S s
54 0.294850 1 Zn dxx 4 0.289291 1 Zn s
5 0.254894 1 Zn s 142 -0.220211 2 S px
Vector 50 Occ=0.000000D+00 E= 4.261637D-01
MO Center= 1.3D+00, -3.0D-13, 4.1D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.550125 2 S dyz 58 -0.583504 1 Zn dyz
149 0.319002 2 S dyz 84 0.128173 1 Zn fxyz
52 0.095498 1 Zn dyz 40 0.059704 1 Zn dyz
156 0.028409 2 S dzz 109 0.028211 1 Zn gxxyz
154 -0.027445 2 S dyy
Vector 51 Occ=0.000000D+00 E= 4.625472D-01
MO Center= 1.0D+00, 1.8D-12, 7.2D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.537817 2 S s 54 -2.519150 1 Zn dxx
7 2.145641 1 Zn s 124 -2.095207 2 S s
151 -1.905308 2 S dxx 132 -1.766306 2 S s
24 -1.457981 1 Zn px 154 -1.413380 2 S dyy
156 -1.225894 2 S dzz 59 -1.105420 1 Zn dzz
Vector 52 Occ=0.000000D+00 E= 4.940056D-01
MO Center= 7.7D-01, -1.5D-12, -1.4D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.808642 1 Zn dxy 143 -1.429429 2 S py
152 1.412025 2 S dxy 49 -0.779543 1 Zn dxy
134 0.413242 2 S py 31 0.402697 1 Zn dxy
25 0.309749 1 Zn py 146 0.308348 2 S dxy
140 0.271248 2 S py 16 0.269186 1 Zn py
Vector 53 Occ=0.000000D+00 E= 5.054279D-01
MO Center= 7.7D-01, -3.5D-14, 3.2D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.765058 1 Zn dxz 153 1.427972 2 S dxz
144 -1.301624 2 S pz 50 -0.844528 1 Zn dxz
32 0.438761 1 Zn dxz 135 0.345831 2 S pz
147 0.301826 2 S dxz 26 0.277061 1 Zn pz
17 0.270698 1 Zn pz 141 0.252313 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.699199D-01
MO Center= 8.4D-01, -6.5D-13, -9.5D-13, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.821475 2 S s 4 3.834139 1 Zn s
5 3.397308 1 Zn s 142 -3.366675 2 S px
7 -3.299331 1 Zn s 59 2.346964 1 Zn dzz
57 2.263753 1 Zn dyy 124 -1.962249 2 S s
24 -1.796674 1 Zn px 15 -1.580958 1 Zn px
Vector 55 Occ=0.000000D+00 E= 6.912773D-01
MO Center= -7.6D-01, -1.8D-13, 7.0D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.730257 1 Zn dyz 58 -1.514380 1 Zn dyz
34 -1.388246 1 Zn dyz 40 0.688720 1 Zn dyz
109 0.278670 1 Zn gxxyz 116 0.279991 1 Zn gyyyz
118 0.279731 1 Zn gyzzz 46 -0.213120 1 Zn dyz
94 0.039377 1 Zn gxxyz 101 0.038875 1 Zn gyyyz
Vector 56 Occ=0.000000D+00 E= 6.922824D-01
MO Center= -7.5D-01, -1.8D-13, 2.5D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.369106 1 Zn dyy 53 -1.356917 1 Zn dzz
57 -0.857652 1 Zn dyy 35 0.726236 1 Zn dzz
33 -0.658472 1 Zn dyy 59 0.656131 1 Zn dzz
41 -0.357006 1 Zn dzz 39 0.329302 1 Zn dyy
125 -0.309674 2 S s 4 -0.189403 1 Zn s
Vector 57 Occ=0.000000D+00 E= 7.717577D-01
MO Center= -5.1D-01, -2.5D-13, -1.2D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.814767 1 Zn dxy 55 -1.530331 1 Zn dxy
31 -1.344447 1 Zn dxy 152 0.749617 2 S dxy
37 0.671256 1 Zn dxy 134 0.370523 2 S py
111 0.271655 1 Zn gxyyy 113 0.271378 1 Zn gxyzz
106 0.267800 1 Zn gxxxy 25 -0.217593 1 Zn py
Vector 58 Occ=0.000000D+00 E= 7.753441D-01
MO Center= -4.9D-01, -5.2D-14, 2.0D-14, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.794161 1 Zn dxz 56 -1.483470 1 Zn dxz
32 -1.337667 1 Zn dxz 153 0.792212 2 S dxz
38 0.670286 1 Zn dxz 135 0.353748 2 S pz
112 0.271895 1 Zn gxyyz 114 0.271603 1 Zn gxzzz
107 0.267785 1 Zn gxxxz 44 -0.208934 1 Zn dxz
Vector 59 Occ=0.000000D+00 E= 8.046241D-01
MO Center= -7.6D-01, -3.6D-13, 5.2D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.837587 1 Zn s 7 -9.538028 1 Zn s
4 9.336056 1 Zn s 54 7.752020 1 Zn dxx
57 7.253449 1 Zn dyy 59 7.245818 1 Zn dzz
3 3.179630 1 Zn s 125 -2.984249 2 S s
33 -1.935065 1 Zn dyy 35 -1.939422 1 Zn dzz
Vector 60 Occ=0.000000D+00 E= 9.533135D-01
MO Center= -6.1D-01, 2.4D-12, 2.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.429475 1 Zn s 132 -4.848406 2 S s
24 3.324815 1 Zn px 48 -2.612778 1 Zn dxx
133 2.583245 2 S px 125 2.496769 2 S s
15 -2.382972 1 Zn px 18 -1.820353 1 Zn px
80 1.493866 1 Zn fxxx 142 -1.500727 2 S px
Vector 61 Occ=0.000000D+00 E= 9.626169D-01
MO Center= -7.7D-01, 1.4D-13, -2.7D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.485512 1 Zn fxxz 17 1.437858 1 Zn pz
87 -1.358410 1 Zn fyyz 89 -1.355690 1 Zn fzzz
26 -1.122819 1 Zn pz 20 0.881378 1 Zn pz
14 0.773979 1 Zn pz 23 -0.379582 1 Zn pz
29 0.302277 1 Zn pz 135 0.190396 2 S pz
Vector 62 Occ=0.000000D+00 E= 9.651975D-01
MO Center= -7.7D-01, -2.0D-12, -4.5D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.490637 1 Zn fxxy 16 1.440165 1 Zn py
86 -1.355411 1 Zn fyyy 88 -1.352799 1 Zn fyzz
25 -1.119935 1 Zn py 19 0.883428 1 Zn py
13 0.775295 1 Zn py 22 -0.379621 1 Zn py
28 0.300960 1 Zn py 134 0.194580 2 S py
Vector 63 Occ=0.000000D+00 E= 1.012566D+00
MO Center= -4.6D-01, 1.7D-13, 7.3D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.985058 1 Zn dxx 4 2.592530 1 Zn s
5 2.291661 1 Zn s 132 -2.231969 2 S s
57 1.378679 1 Zn dyy 59 1.371390 1 Zn dzz
83 -1.085767 1 Zn fxyy 85 -1.081541 1 Zn fxzz
53 0.927838 1 Zn dzz 3 0.922987 1 Zn s
Vector 64 Occ=0.000000D+00 E= 1.463747D+00
MO Center= 1.3D+00, 2.3D-12, 1.7D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.187477 2 S s 151 -3.801270 2 S dxx
154 -3.679582 2 S dyy 156 -3.646302 2 S dzz
132 -1.748020 2 S s 123 -1.569731 2 S s
142 -1.153511 2 S px 54 -1.078206 1 Zn dxx
4 0.988192 1 Zn s 7 0.967997 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.548361D+00
MO Center= 3.8D-01, -1.6D-12, 1.4D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.630887 1 Zn fxxy 140 1.312060 2 S py
143 -1.258181 2 S py 137 -1.228096 2 S py
134 0.695944 2 S py 86 -0.519307 1 Zn fyyy
88 -0.511288 1 Zn fyzz 55 0.312742 1 Zn dxy
146 0.314263 2 S dxy 130 0.292871 2 S py
Vector 66 Occ=0.000000D+00 E= 1.566841D+00
MO Center= 2.4D-01, 2.9D-13, -3.2D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.745661 1 Zn fxxz 141 1.183794 2 S pz
144 -1.145610 2 S pz 138 -1.135874 2 S pz
87 -0.788325 1 Zn fyyz 135 0.630715 2 S pz
89 -0.466686 1 Zn fzzz 147 0.314670 2 S dxz
56 0.307854 1 Zn dxz 131 0.273242 2 S pz
Vector 67 Occ=0.000000D+00 E= 1.568221D+00
MO Center= -7.5D-01, -2.0D-14, 1.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.468584 1 Zn fyzz 86 -0.827770 1 Zn fyyy
78 -0.201333 1 Zn fyzz 87 -0.187741 1 Zn fyyz
19 0.075583 1 Zn py 68 0.069651 1 Zn fyzz
16 -0.067966 1 Zn py 89 0.066851 1 Zn fzzz
76 0.066496 1 Zn fyyy
Vector 68 Occ=0.000000D+00 E= 1.568225D+00
MO Center= -7.4D-01, -2.2D-14, -3.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.399338 1 Zn fyyz 89 -0.881336 1 Zn fzzz
77 -0.198677 1 Zn fyyz 88 0.191556 1 Zn fyzz
82 0.164720 1 Zn fxxz 141 0.114694 2 S pz
144 -0.111265 2 S pz 138 -0.109841 2 S pz
20 0.087441 1 Zn pz 67 0.067855 1 Zn fyyz
Vector 69 Occ=0.000000D+00 E= 1.570402D+00
MO Center= -7.2D-01, -2.0D-13, -7.7D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.016665 1 Zn fxyz 74 -0.324162 1 Zn fxyz
149 -0.220918 2 S dyz 64 0.112718 1 Zn fxyz
40 0.080186 1 Zn dyz 34 -0.065200 1 Zn dyz
52 0.050069 1 Zn dyz 116 0.029350 1 Zn gyyyz
118 0.029236 1 Zn gyzzz
Vector 70 Occ=0.000000D+00 E= 1.570618D+00
MO Center= -7.2D-01, 1.8D-14, -6.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.021078 1 Zn fxyy 85 -1.995194 1 Zn fxzz
73 -0.162750 1 Zn fxyy 75 0.161241 1 Zn fxzz
148 -0.120499 2 S dyy 4 0.118520 1 Zn s
150 0.100138 2 S dzz 5 0.087244 1 Zn s
125 0.079646 2 S s 33 -0.057163 1 Zn dyy
Vector 71 Occ=0.000000D+00 E= 1.686462D+00
MO Center= 4.6D-01, 1.9D-13, 7.1D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.072039 1 Zn s 5 4.838755 1 Zn s
3 2.890220 1 Zn s 57 2.856271 1 Zn dyy
59 2.855480 1 Zn dzz 7 -2.821197 1 Zn s
54 2.511157 1 Zn dxx 48 2.479401 1 Zn dxx
51 2.020935 1 Zn dyy 53 2.023167 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.741739D+00
MO Center= 6.0D-01, -5.9D-13, 1.5D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.741552 1 Zn fxxy 140 -1.575170 2 S py
137 1.324390 2 S py 143 1.135133 2 S py
134 -0.660138 2 S py 86 -0.502541 1 Zn fyyy
88 -0.499323 1 Zn fyzz 146 0.419111 2 S dxy
130 -0.296203 2 S py 49 0.204392 1 Zn dxy
Vector 73 Occ=0.000000D+00 E= 1.763492D+00
MO Center= 7.2D-01, 1.3D-13, -1.3D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.644373 2 S pz 82 1.635788 1 Zn fxxz
138 1.404380 2 S pz 144 1.177187 2 S pz
135 -0.683941 2 S pz 87 -0.472113 1 Zn fyyz
89 -0.470030 1 Zn fzzz 147 0.384089 2 S dxz
131 -0.315917 2 S pz 50 0.224540 1 Zn dxz
Vector 74 Occ=0.000000D+00 E= 1.809693D+00
MO Center= -4.6D-01, 5.9D-14, 7.2D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.062191 1 Zn s 5 10.477878 1 Zn s
7 -6.970226 1 Zn s 54 6.720747 1 Zn dxx
57 6.547999 1 Zn dyy 59 6.556090 1 Zn dzz
3 6.392796 1 Zn s 48 4.989796 1 Zn dxx
51 4.866228 1 Zn dyy 53 4.863079 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 2.066169D+00
MO Center= 6.2D-01, 6.4D-14, 1.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.843032 2 S px 4 1.780338 1 Zn s
48 1.565159 1 Zn dxx 85 -1.559696 1 Zn fxzz
83 -1.341882 1 Zn fxyy 3 0.921496 1 Zn s
5 0.924183 1 Zn s 136 -0.923249 2 S px
151 -0.914030 2 S dxx 15 0.868990 1 Zn px
Vector 76 Occ=0.000000D+00 E= 2.097820D+00
MO Center= 1.4D+00, -2.0D-13, -3.0D-13, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.911125 2 S dyz 155 -1.200031 2 S dyz
84 0.535909 1 Zn fxyz 58 0.138474 1 Zn dyz
40 0.038144 1 Zn dyz 34 -0.034946 1 Zn dyz
148 -0.029103 2 S dyy 150 0.029116 2 S dzz
Vector 77 Occ=0.000000D+00 E= 2.102284D+00
MO Center= 1.3D+00, 3.3D-14, -3.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.947749 2 S dyy 156 0.905606 2 S dzz
139 -0.896397 2 S px 83 0.887299 1 Zn fxyy
150 -0.815608 2 S dzz 48 -0.668407 1 Zn dxx
151 0.610491 2 S dxx 124 -0.463734 2 S s
136 0.450577 2 S px 15 -0.429226 1 Zn px
Vector 78 Occ=0.000000D+00 E= 2.221857D+00
MO Center= 1.3D+00, -2.1D-13, -2.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.878982 2 S dxy 152 -1.592852 2 S dxy
81 -0.814100 1 Zn fxxy 49 -0.522557 1 Zn dxy
31 0.348242 1 Zn dxy 37 -0.349178 1 Zn dxy
86 0.334390 1 Zn fyyy 88 0.333888 1 Zn fyzz
55 -0.272866 1 Zn dxy 143 0.261530 2 S py
Vector 79 Occ=0.000000D+00 E= 2.256720D+00
MO Center= 1.3D+00, 2.2D-14, -2.9D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.884412 2 S dxz 153 -1.585619 2 S dxz
82 -0.780703 1 Zn fxxz 50 -0.604146 1 Zn dxz
38 -0.508522 1 Zn dxz 32 0.482346 1 Zn dxz
87 0.323231 1 Zn fyyz 89 0.322651 1 Zn fzzz
144 0.246880 2 S pz 56 -0.230388 1 Zn dxz
Vector 80 Occ=0.000000D+00 E= 2.313015D+00
MO Center= -7.5D-01, 7.6D-14, 7.3D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.772976 1 Zn dyz 34 -3.991968 1 Zn dyz
52 2.350837 1 Zn dyz 109 1.561721 1 Zn gxxyz
116 1.566064 1 Zn gyyyz 118 1.566797 1 Zn gyzzz
46 -1.439415 1 Zn dyz 58 -0.772170 1 Zn dyz
94 0.187106 1 Zn gxxyz 101 0.185580 1 Zn gyyyz
Vector 81 Occ=0.000000D+00 E= 2.313528D+00
MO Center= -7.5D-01, 1.2D-13, 6.6D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.382798 1 Zn dyy 41 -2.389963 1 Zn dzz
35 2.005474 1 Zn dzz 33 -1.986397 1 Zn dyy
53 -1.193414 1 Zn dzz 51 1.157999 1 Zn dyy
108 0.793285 1 Zn gxxyy 115 0.784684 1 Zn gyyyy
119 -0.781514 1 Zn gzzzz 110 -0.768179 1 Zn gxxzz
Vector 82 Occ=0.000000D+00 E= 2.347236D+00
MO Center= -7.7D-01, -1.6D-13, -8.0D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.888693 1 Zn dxy 31 -4.122421 1 Zn dxy
49 2.608510 1 Zn dxy 111 1.602332 1 Zn gxyyy
113 1.603464 1 Zn gxyzz 106 1.592313 1 Zn gxxxy
43 -1.475792 1 Zn dxy 55 -1.001728 1 Zn dxy
91 0.192706 1 Zn gxxxy 96 0.189957 1 Zn gxyyy
Vector 83 Occ=0.000000D+00 E= 2.349847D+00
MO Center= -7.5D-01, -1.1D-13, -1.7D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.873315 1 Zn dxz 32 -4.107692 1 Zn dxz
50 2.588616 1 Zn dxz 112 1.595503 1 Zn gxyyz
114 1.596695 1 Zn gxzzz 107 1.587524 1 Zn gxxxz
44 -1.470762 1 Zn dxz 56 -1.006360 1 Zn dxz
92 0.192107 1 Zn gxxxz 97 0.189931 1 Zn gxyyz
Vector 84 Occ=0.000000D+00 E= 2.411685D+00
MO Center= -3.1D-01, 5.6D-14, -9.2D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.759950 1 Zn dxx 4 -2.403823 1 Zn s
132 2.324710 2 S s 139 2.205862 2 S px
36 2.132821 1 Zn dxx 7 -2.090127 1 Zn s
5 -1.782493 1 Zn s 125 -1.767334 2 S s
15 1.739337 1 Zn px 24 -1.645847 1 Zn px
Vector 85 Occ=0.000000D+00 E= 2.557782D+00
MO Center= 4.1D-01, -1.2D-14, -1.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.481664 1 Zn s 125 -2.123642 2 S s
132 -2.101984 2 S s 36 -1.973565 1 Zn dxx
30 1.909756 1 Zn dxx 4 -1.476992 1 Zn s
24 1.320085 1 Zn px 124 1.252087 2 S s
139 1.055423 2 S px 39 1.005374 1 Zn dyy
Vector 86 Occ=0.000000D+00 E= 3.772894D+00
MO Center= 1.4D+00, 7.8D-14, -2.7D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.751765 2 S s 125 7.454126 2 S s
151 -3.497265 2 S dxx 154 -3.468054 2 S dyy
156 -3.453948 2 S dzz 123 -3.034698 2 S s
145 -2.833060 2 S dxx 150 -2.835570 2 S dzz
148 -2.814891 2 S dyy 7 1.402836 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.975266D+00
MO Center= -7.6D-01, -7.5D-14, 4.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.467848 1 Zn fxxy 76 1.434786 1 Zn fyyy
78 1.431961 1 Zn fyzz 13 -1.270936 1 Zn py
81 -0.877060 1 Zn fxxy 86 -0.879972 1 Zn fyyy
88 -0.878965 1 Zn fyzz 16 0.482894 1 Zn py
25 -0.423810 1 Zn py 22 -0.410018 1 Zn py
Vector 88 Occ=0.000000D+00 E= 3.976378D+00
MO Center= -7.6D-01, 9.8D-15, 1.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.465728 1 Zn fxxz 77 1.436385 1 Zn fyyz
79 1.433279 1 Zn fzzz 14 -1.270896 1 Zn pz
82 -0.876914 1 Zn fxxz 87 -0.879605 1 Zn fyyz
89 -0.878548 1 Zn fzzz 17 0.481714 1 Zn pz
26 -0.423276 1 Zn pz 23 -0.409078 1 Zn pz
Vector 89 Occ=0.000000D+00 E= 4.095858D+00
MO Center= -6.4D-01, -6.7D-16, -5.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.539761 1 Zn fxyy 75 1.532690 1 Zn fxzz
70 1.365796 1 Zn fxxx 12 -1.273597 1 Zn px
4 1.235752 1 Zn s 80 -1.034426 1 Zn fxxx
7 -0.990583 1 Zn s 124 0.839256 2 S s
83 -0.833399 1 Zn fxyy 85 -0.831383 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.354053D+00
MO Center= -8.2D-01, 1.3D-13, 2.5D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.464173 1 Zn s 3 14.517982 1 Zn s
48 11.123476 1 Zn dxx 51 11.028502 1 Zn dyy
53 11.025551 1 Zn dzz 6 -10.764009 1 Zn s
5 9.014783 1 Zn s 57 5.891724 1 Zn dyy
59 5.893336 1 Zn dzz 54 5.847905 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.903362D+00
MO Center= -7.5D-01, 3.7D-14, 1.2D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.839880 1 Zn fyyz 87 -1.538028 1 Zn fyyz
79 -0.945849 1 Zn fzzz 89 0.516850 1 Zn fzzz
67 0.148290 1 Zn fyyz 69 -0.049517 1 Zn fzzz
20 -0.038116 1 Zn pz 17 0.033527 1 Zn pz
78 0.027299 1 Zn fyzz
Vector 92 Occ=0.000000D+00 E= 4.903366D+00
MO Center= -7.5D-01, 3.7D-14, 1.2D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.839764 1 Zn fyzz 88 -1.538106 1 Zn fyzz
76 -0.945969 1 Zn fyyy 86 0.516779 1 Zn fyyy
68 0.148348 1 Zn fyzz 66 -0.049459 1 Zn fyyy
19 -0.038007 1 Zn py 16 0.034124 1 Zn py
77 -0.027291 1 Zn fyyz
Vector 93 Occ=0.000000D+00 E= 4.907525D+00
MO Center= -7.5D-01, 3.6D-14, 1.9D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.640447 1 Zn fxyz 84 -2.534840 1 Zn fxyz
64 0.242198 1 Zn fxyz 155 0.081809 2 S dyz
149 -0.043222 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.907605D+00
MO Center= -7.5D-01, 3.6D-14, 2.0D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.321968 1 Zn fxyy 75 -2.318462 1 Zn fxzz
83 -1.269895 1 Zn fxyy 85 1.265058 1 Zn fxzz
63 0.121132 1 Zn fxyy 65 -0.121075 1 Zn fxzz
154 0.042706 2 S dyy 156 -0.039092 2 S dzz
Vector 95 Occ=0.000000D+00 E= 4.974058D+00
MO Center= -7.3D-01, 2.1D-14, 1.9D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.957764 1 Zn fxxy 81 -1.703480 1 Zn fxxy
76 -0.749789 1 Zn fyyy 78 -0.753470 1 Zn fyzz
86 0.488896 1 Zn fyyy 88 0.490678 1 Zn fyzz
152 -0.304880 2 S dxy 61 0.155972 1 Zn fxxy
140 0.138195 2 S py 49 -0.120730 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 4.976122D+00
MO Center= -7.3D-01, 5.5D-15, 3.8D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.958563 1 Zn fxxz 82 -1.705317 1 Zn fxxz
79 -0.751481 1 Zn fzzz 77 -0.745477 1 Zn fyyz
89 0.489746 1 Zn fzzz 87 0.486652 1 Zn fyyz
153 -0.306186 2 S dxz 62 0.156099 1 Zn fxxz
141 0.139188 2 S pz 50 -0.123317 1 Zn dxz
Vector 97 Occ=0.000000D+00 E= 5.185250D+00
MO Center= -6.7D-01, 2.3D-14, 8.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.728497 1 Zn fxzz 73 1.718787 1 Zn fxyy
83 -1.609860 1 Zn fxyy 85 -1.615154 1 Zn fxzz
48 1.412800 1 Zn dxx 70 -1.400946 1 Zn fxxx
125 -1.266707 2 S s 139 0.919281 2 S px
15 0.784603 1 Zn px 80 0.757499 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.212757D+00
MO Center= -7.5D-01, -1.1D-14, -2.2D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.242526 1 Zn dyz 40 -3.842435 1 Zn dyz
109 -3.386066 1 Zn gxxyz 116 -3.389861 1 Zn gyyyz
118 -3.387290 1 Zn gyzzz 46 1.616911 1 Zn dyz
52 -1.316358 1 Zn dyz 58 0.389362 1 Zn dyz
94 -0.061091 1 Zn gxxyz 103 -0.060667 1 Zn gyzzz
Vector 99 Occ=0.000000D+00 E= 6.212962D+00
MO Center= -7.5D-01, -7.8D-15, -1.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.620985 1 Zn dyy 35 -2.621810 1 Zn dzz
39 -1.929810 1 Zn dyy 41 1.912941 1 Zn dzz
108 -1.711068 1 Zn gxxyy 115 -1.700663 1 Zn gyyyy
119 1.687971 1 Zn gzzzz 110 1.675099 1 Zn gxxzz
45 0.815036 1 Zn dyy 47 -0.801999 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 6.238295D+00
MO Center= -7.6D-01, -3.1D-14, -1.9D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.362494 1 Zn dxy 37 -3.961722 1 Zn dxy
111 -3.447491 1 Zn gxyyy 113 -3.444864 1 Zn gxyzz
106 -3.408172 1 Zn gxxxy 43 1.658809 1 Zn dxy
49 -1.459390 1 Zn dxy 55 0.502836 1 Zn dxy
152 -0.095033 2 S dxy 32 0.084310 1 Zn dxz
Vector 101 Occ=0.000000D+00 E= 6.240653D+00
MO Center= -7.6D-01, -2.7D-14, -3.4D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.362938 1 Zn dxz 38 -3.962262 1 Zn dxz
112 -3.448187 1 Zn gxyyz 114 -3.445519 1 Zn gxzzz
107 -3.409162 1 Zn gxxxz 44 1.659025 1 Zn dxz
50 -1.458928 1 Zn dxz 56 0.502625 1 Zn dxz
153 -0.094148 2 S dxz 31 -0.084318 1 Zn dxy
Vector 102 Occ=0.000000D+00 E= 6.320612D+00
MO Center= -8.1D-01, -1.4D-14, 2.3D-17, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.295973 1 Zn dxx 36 -2.538124 1 Zn dxx
105 -2.092360 1 Zn gxxxx 117 1.925682 1 Zn gyyzz
33 -1.661529 1 Zn dyy 35 -1.649713 1 Zn dzz
7 1.587020 1 Zn s 132 -1.548716 2 S s
108 -1.237099 1 Zn gxxyy 110 -1.242236 1 Zn gxxzz
Vector 103 Occ=0.000000D+00 E= 7.312354D+00
MO Center= -7.5D-01, -1.8D-14, 8.2D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.283134 1 Zn gxxyz 116 -1.355784 1 Zn gyyyz
94 -1.148831 1 Zn gxxyz 118 -1.065717 1 Zn gyzzz
108 0.660941 1 Zn gxxyy 110 -0.627158 1 Zn gxxzz
101 0.214799 1 Zn gyyyz 103 0.169077 1 Zn gyzzz
115 -0.115193 1 Zn gyyyy 93 -0.105117 1 Zn gxxyy
Vector 104 Occ=0.000000D+00 E= 7.312358D+00
MO Center= -7.5D-01, -1.7D-14, 7.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.722173 1 Zn gxxyy 110 -3.558369 1 Zn gxxzz
109 -1.288729 1 Zn gxxyz 115 -0.654716 1 Zn gyyyy
93 -0.590449 1 Zn gxxyy 95 0.557968 1 Zn gxxzz
119 0.555610 1 Zn gzzzz 116 0.235178 1 Zn gyyyz
94 0.203282 1 Zn gxxyz 118 0.193300 1 Zn gyzzz
Vector 105 Occ=0.000000D+00 E= 7.313735D+00
MO Center= -7.5D-01, -2.8D-14, -1.9D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.618700 1 Zn gxyzz 111 -2.544392 1 Zn gxyyy
98 -1.043529 1 Zn gxyzz 112 -0.487183 1 Zn gxyyz
96 0.402258 1 Zn gxyyy 106 0.347660 1 Zn gxxxy
114 0.150875 1 Zn gxzzz 97 0.076897 1 Zn gxyyz
91 -0.053961 1 Zn gxxxy
Vector 106 Occ=0.000000D+00 E= 7.313741D+00
MO Center= -7.5D-01, -2.7D-14, -1.9D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 7.080417 1 Zn gxyyz 114 -2.101230 1 Zn gxzzz
97 -1.117802 1 Zn gxyyz 113 0.470938 1 Zn gxyzz
99 0.330913 1 Zn gxzzz 107 -0.266458 1 Zn gxxxz
111 -0.167863 1 Zn gxyyy 98 -0.074280 1 Zn gxyzz
92 0.041336 1 Zn gxxxz 96 0.026512 1 Zn gxyyy
Vector 107 Occ=0.000000D+00 E= 7.316220D+00
MO Center= -7.5D-01, -1.1D-14, -1.3D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.992087 1 Zn gyyzz 119 -0.791365 1 Zn gzzzz
115 -0.736069 1 Zn gyyyy 102 -0.728376 1 Zn gyyzz
4 -0.532149 1 Zn s 110 0.249384 1 Zn gxxzz
48 -0.202211 1 Zn dxx 51 -0.201853 1 Zn dyy
53 -0.202114 1 Zn dzz 104 0.153886 1 Zn gzzzz
Vector 108 Occ=0.000000D+00 E= 7.316256D+00
MO Center= -7.5D-01, -1.1D-14, -1.3D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.316163 1 Zn gyzzz 116 3.203386 1 Zn gyyyz
103 0.522500 1 Zn gyzzz 101 -0.505123 1 Zn gyyyz
109 0.331180 1 Zn gxxyz 94 -0.052487 1 Zn gxxyz
Vector 109 Occ=0.000000D+00 E= 7.317531D+00
MO Center= -7.5D-01, -1.6D-14, -2.0D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.505360 1 Zn gxxxy 113 -3.251795 1 Zn gxyzz
111 -2.343467 1 Zn gxyyy 91 -0.545514 1 Zn gxxxy
98 0.519526 1 Zn gxyzz 96 0.376222 1 Zn gxyyy
152 0.071159 2 S dxy 31 -0.067688 1 Zn dxy
37 0.058630 1 Zn dxy 107 0.054393 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.319017D+00
MO Center= -7.5D-01, -1.2D-15, -1.0D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.511517 1 Zn gxxxz 114 -2.750632 1 Zn gxzzz
112 -2.054488 1 Zn gxyyz 92 -0.546614 1 Zn gxxxz
99 0.440187 1 Zn gxzzz 97 0.330370 1 Zn gxyyz
153 0.071510 2 S dxz 32 -0.066442 1 Zn dxz
113 0.063729 1 Zn gxyzz 38 0.057781 1 Zn dxz
Vector 111 Occ=0.000000D+00 E= 7.343503D+00
MO Center= -7.5D-01, -9.0D-15, -4.3D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.244329 1 Zn gxxzz 108 3.036225 1 Zn gxxyy
105 -1.243806 1 Zn gxxxx 117 -0.868982 1 Zn gyyzz
95 -0.566301 1 Zn gxxzz 93 -0.533482 1 Zn gxxyy
119 -0.460085 1 Zn gzzzz 115 -0.425198 1 Zn gyyyy
3 0.416849 1 Zn s 48 -0.316535 1 Zn dxx
Vector 112 Occ=0.000000D+00 E= 8.051841D+00
MO Center= -7.8D-01, 1.1D-13, 7.4D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.682617 1 Zn s 3 26.538937 1 Zn s
6 -24.011737 1 Zn s 48 19.566726 1 Zn dxx
51 19.406841 1 Zn dyy 53 19.404467 1 Zn dzz
108 -17.267220 1 Zn gxxyy 110 -17.266863 1 Zn gxxzz
117 -17.261517 1 Zn gyyzz 39 -11.722385 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.223755D+01
MO Center= 1.4D+00, 1.3D-14, 9.9D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.029674 2 S s 125 3.346118 2 S s
122 -3.195089 2 S s 145 -2.350564 2 S dxx
148 -2.340969 2 S dyy 150 -2.344096 2 S dzz
123 1.841662 2 S s 154 -1.666699 2 S dyy
156 -1.665470 2 S dzz 151 -1.630128 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.573932D+01
MO Center= -7.8D-01, 6.1D-13, 2.9D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 14.460458 1 Zn py 22 12.293928 1 Zn py
71 -10.002349 1 Zn fxxy 76 -9.978474 1 Zn fyyy
78 -9.977631 1 Zn fyzz 16 7.460866 1 Zn py
81 -6.536627 1 Zn fxxy 86 -6.545302 1 Zn fyyy
88 -6.545593 1 Zn fyzz 19 5.178232 1 Zn py
Vector 115 Occ=0.000000D+00 E= 1.574029D+01
MO Center= -7.8D-01, 4.7D-13, 5.4D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.449214 1 Zn pz 23 12.284325 1 Zn pz
72 -9.993820 1 Zn fxxz 77 -9.971407 1 Zn fyyz
79 -9.970488 1 Zn fzzz 17 7.455129 1 Zn pz
82 -6.531632 1 Zn fxxz 87 -6.540021 1 Zn fyyz
89 -6.540342 1 Zn fzzz 20 5.174290 1 Zn pz
Vector 116 Occ=0.000000D+00 E= 1.578952D+01
MO Center= -7.5D-01, -4.1D-13, -2.5D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.897842 1 Zn gxxyz 116 2.897435 1 Zn gyyyz
118 2.897120 1 Zn gyzzz 40 2.686257 1 Zn dyz
94 -1.925098 1 Zn gxxyz 101 -1.922752 1 Zn gyyyz
103 -1.921955 1 Zn gyzzz 34 -1.356044 1 Zn dyz
52 0.664892 1 Zn dyz 46 0.326520 1 Zn dyz
Vector 117 Occ=0.000000D+00 E= 1.578956D+01
MO Center= -7.5D-01, -3.5D-13, -3.2D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.490088 1 Zn gxxyy 115 1.471256 1 Zn gyyyy
119 -1.424777 1 Zn gzzzz 110 -1.406507 1 Zn gxxzz
39 1.353991 1 Zn dyy 41 -1.331154 1 Zn dzz
95 0.972014 1 Zn gxxzz 104 0.964019 1 Zn gzzzz
100 -0.957480 1 Zn gyyyy 93 -0.952237 1 Zn gxxyy
Vector 118 Occ=0.000000D+00 E= 1.580400D+01
MO Center= -7.0D-01, 1.7D-11, 4.8D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.317100 1 Zn px 21 12.222362 1 Zn px
73 -10.032761 1 Zn fxyy 75 -10.028206 1 Zn fxzz
70 -9.851222 1 Zn fxxx 15 7.359920 1 Zn px
80 -6.435003 1 Zn fxxx 83 -6.402242 1 Zn fxyy
85 -6.403987 1 Zn fxzz 18 5.035985 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.580590D+01
MO Center= -7.2D-01, -1.7D-11, -2.6D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.909262 1 Zn gxxxy 111 2.908162 1 Zn gxyyy
113 2.907790 1 Zn gxyzz 37 2.736480 1 Zn dxy
91 -1.912279 1 Zn gxxxy 96 -1.917293 1 Zn gxyyy
98 -1.916340 1 Zn gxyzz 31 -1.411004 1 Zn dxy
13 -0.956119 1 Zn py 22 -0.817265 1 Zn py
Vector 120 Occ=0.000000D+00 E= 1.580745D+01
MO Center= -7.1D-01, 8.3D-14, -4.5D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.907792 1 Zn gxxxz 112 2.906748 1 Zn gxyyz
114 2.906376 1 Zn gxzzz 38 2.735089 1 Zn dxz
92 -1.911080 1 Zn gxxxz 97 -1.916288 1 Zn gxyyz
99 -1.915320 1 Zn gxzzz 32 -1.410733 1 Zn dxz
14 -1.112692 1 Zn pz 23 -0.950400 1 Zn pz
Vector 121 Occ=0.000000D+00 E= 1.585675D+01
MO Center= -7.3D-01, 1.6D-14, -3.3D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.829922 1 Zn gxxxx 36 1.688087 1 Zn dxx
117 -1.419663 1 Zn gyyzz 102 1.137080 1 Zn gyyzz
108 1.124850 1 Zn gxxyy 110 1.115535 1 Zn gxxzz
90 -1.075175 1 Zn gxxxx 30 -1.029707 1 Zn dxx
41 -0.786357 1 Zn dzz 39 -0.778250 1 Zn dyy
Vector 122 Occ=0.000000D+00 E= 1.593359D+01
MO Center= -7.5D-01, -3.1D-14, -2.0D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.611726 1 Zn fyyz 77 -1.487493 1 Zn fyyz
69 -0.865626 1 Zn fzzz 87 0.608366 1 Zn fyyz
79 0.499301 1 Zn fzzz 89 -0.198985 1 Zn fzzz
68 0.025596 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.593359D+01
MO Center= -7.5D-01, -3.1D-14, -2.0D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.604403 1 Zn fyzz 78 -1.492468 1 Zn fyzz
66 -0.872950 1 Zn fyyy 88 0.600808 1 Zn fyzz
76 0.494327 1 Zn fyyy 86 -0.206544 1 Zn fyyy
67 -0.025439 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.593779D+01
MO Center= -7.5D-01, -3.7D-14, 1.6D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.259234 1 Zn fxyz 74 -2.436103 1 Zn fxyz
84 0.994339 1 Zn fxyz 116 -0.030275 1 Zn gyyyz
118 -0.030151 1 Zn gyzzz 40 -0.026676 1 Zn dyz
155 -0.026010 2 S dyz
Vector 125 Occ=0.000000D+00 E= 1.593780D+01
MO Center= -7.5D-01, -3.5D-14, -2.9D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.135835 1 Zn fxyy 65 -2.123343 1 Zn fxzz
75 1.237781 1 Zn fxzz 73 -1.198304 1 Zn fxyy
83 0.514150 1 Zn fxyy 85 -0.480193 1 Zn fxzz
12 -0.033450 1 Zn px 108 -0.032217 1 Zn gxxyy
21 -0.027868 1 Zn px 115 -0.025349 1 Zn gyyyy
Vector 126 Occ=0.000000D+00 E= 1.596374D+01
MO Center= -7.7D-01, -1.6D-13, -1.6D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.642155 1 Zn gyyzz 108 7.500773 1 Zn gxxyy
110 7.514226 1 Zn gxxzz 6 7.054048 1 Zn s
4 -4.419542 1 Zn s 33 -4.013675 1 Zn dyy
35 -4.020344 1 Zn dzz 30 -3.943812 1 Zn dxx
115 3.814629 1 Zn gyyyy 119 3.828164 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.597356D+01
MO Center= -7.7D-01, -3.9D-14, -6.2D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.695334 1 Zn fxxy 71 -1.377823 1 Zn fxxy
81 0.790454 1 Zn fxxy 68 -0.674630 1 Zn fyzz
66 -0.657473 1 Zn fyyy 78 0.585882 1 Zn fyzz
76 0.576090 1 Zn fyyy 37 0.280448 1 Zn dxy
106 0.275469 1 Zn gxxxy 13 -0.261011 1 Zn py
Vector 128 Occ=0.000000D+00 E= 1.597474D+01
MO Center= -7.7D-01, 7.0D-16, -2.3D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.695788 1 Zn fxxz 72 -1.376192 1 Zn fxxz
82 0.791927 1 Zn fxxz 69 -0.666056 1 Zn fzzz
67 -0.648701 1 Zn fyyz 79 0.583014 1 Zn fzzz
77 0.573103 1 Zn fyyz 38 0.276453 1 Zn dxz
107 0.271433 1 Zn gxxxz 14 -0.263843 1 Zn pz
Vector 129 Occ=0.000000D+00 E= 1.610061D+01
MO Center= -8.0D-01, -2.4D-15, -7.5D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.133470 1 Zn px 70 -2.082467 1 Zn fxxx
65 -1.690408 1 Zn fxzz 21 1.670115 1 Zn px
63 -1.674866 1 Zn fxyy 83 -1.550581 1 Zn fxyy
85 -1.554224 1 Zn fxzz 15 1.339367 1 Zn px
60 1.003301 1 Zn fxxx 18 0.905657 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.742819D+01
MO Center= 1.4D+00, -5.4D-15, -2.3D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.374843 2 S py 127 -1.212044 2 S py
137 -0.943532 2 S py 140 0.586155 2 S py
143 -0.398940 2 S py 134 0.234207 2 S py
71 0.100865 1 Zn fxxy 81 -0.077817 1 Zn fxxy
61 -0.072328 1 Zn fxxy 49 -0.062393 1 Zn dxy
Vector 131 Occ=0.000000D+00 E= 1.745025D+01
MO Center= 1.4D+00, -1.6D-16, -8.2D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.375205 2 S pz 128 -1.211891 2 S pz
138 -0.944533 2 S pz 141 0.586295 2 S pz
144 -0.398509 2 S pz 135 0.233992 2 S pz
72 0.100284 1 Zn fxxz 82 -0.077580 1 Zn fxxz
62 -0.071355 1 Zn fxxz 50 -0.062426 1 Zn dxz
Vector 132 Occ=0.000000D+00 E= 1.765211D+01
MO Center= 1.4D+00, -4.1D-16, -4.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398324 2 S px 126 -1.213620 2 S px
136 -1.070536 2 S px 139 0.922867 2 S px
12 0.816438 1 Zn px 15 0.612150 1 Zn px
21 0.564709 1 Zn px 70 -0.551308 1 Zn fxxx
83 -0.489284 1 Zn fxyy 85 -0.489271 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.963599D+01
MO Center= -7.5D-01, -6.5D-15, -5.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.807285 1 Zn gxyzz 113 -4.227268 1 Zn gxyzz
96 -2.972855 1 Zn gxyyy 111 1.608999 1 Zn gxyyy
97 -0.447046 1 Zn gxyyz 91 0.371760 1 Zn gxxxy
112 0.242016 1 Zn gxyyz 106 -0.202026 1 Zn gxxxy
99 0.140803 1 Zn gxzzz 114 -0.076240 1 Zn gxzzz
Vector 134 Occ=0.000000D+00 E= 1.963599D+01
MO Center= -7.5D-01, 1.2D-14, -1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.315264 1 Zn gxyyz 112 -4.501425 1 Zn gxyyz
99 -2.482212 1 Zn gxzzz 114 1.344228 1 Zn gxzzz
98 0.436158 1 Zn gxyzz 92 -0.290692 1 Zn gxxxz
113 -0.236141 1 Zn gxyzz 107 0.157983 1 Zn gxxxz
96 -0.152474 1 Zn gxyyy 111 0.082539 1 Zn gxyyy
Vector 135 Occ=0.000000D+00 E= 1.963600D+01
MO Center= -7.5D-01, -8.0D-15, 1.7D-12, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.928950 1 Zn gxxyy 95 -3.690693 1 Zn gxxzz
102 2.708678 1 Zn gyyzz 108 -2.120507 1 Zn gxxyy
110 2.004109 1 Zn gxxzz 117 -1.460883 1 Zn gyyzz
100 -1.105663 1 Zn gyyyy 115 0.601739 1 Zn gyyyy
94 0.408115 1 Zn gxxyz 101 -0.223597 1 Zn gyyyz
Vector 136 Occ=0.000000D+00 E= 1.963601D+01
MO Center= -7.5D-01, 2.3D-15, 5.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.551939 1 Zn gxxyz 109 -4.087965 1 Zn gxxyz
101 -3.141078 1 Zn gyyyz 116 1.701058 1 Zn gyyyz
103 0.623521 1 Zn gyzzz 118 -0.337499 1 Zn gyzzz
102 -0.239269 1 Zn gyyzz 93 -0.205189 1 Zn gxxyy
95 0.199799 1 Zn gxxzz 117 0.128973 1 Zn gyyzz
Vector 137 Occ=0.000000D+00 E= 1.963636D+01
MO Center= -7.5D-01, -1.4D-14, -2.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.049612 1 Zn gyyzz 117 -2.720775 1 Zn gyyzz
93 -2.136752 1 Zn gxxyy 95 2.006991 1 Zn gxxzz
104 -1.174520 1 Zn gzzzz 108 1.169948 1 Zn gxxyy
110 -1.072923 1 Zn gxxzz 119 0.642961 1 Zn gzzzz
100 -0.483537 1 Zn gyyyy 103 0.336137 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 1.963636D+01
MO Center= -7.5D-01, -1.5D-14, -3.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.276733 1 Zn gxxyz 103 -4.035146 1 Zn gyzzz
101 2.608850 1 Zn gyyyz 109 -2.314858 1 Zn gxxyz
118 2.185337 1 Zn gyzzz 116 -1.412434 1 Zn gyyyz
102 0.442052 1 Zn gyyzz 117 -0.238218 1 Zn gyyzz
93 -0.122950 1 Zn gxxyy 95 0.119630 1 Zn gxxzz
Vector 139 Occ=0.000000D+00 E= 1.963950D+01
MO Center= -7.5D-01, -4.9D-15, -1.2D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.084509 1 Zn gxxxy 98 -3.792271 1 Zn gxyzz
96 -2.811168 1 Zn gxyyy 106 -2.218705 1 Zn gxxxy
113 2.048920 1 Zn gxyzz 111 1.517747 1 Zn gxyyy
92 0.063163 1 Zn gxxxz 99 -0.058907 1 Zn gxzzz
107 -0.034310 1 Zn gxxxz 114 0.031827 1 Zn gxzzz
Vector 140 Occ=0.000000D+00 E= 1.964060D+01
MO Center= -7.5D-01, -3.0D-16, -2.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.091048 1 Zn gxxxz 99 -3.253176 1 Zn gxzzz
97 -2.486046 1 Zn gxyyz 107 -2.222165 1 Zn gxxxz
114 1.757259 1 Zn gxzzz 112 1.341923 1 Zn gxyyz
98 0.073799 1 Zn gxyzz 91 -0.063305 1 Zn gxxxy
113 -0.039893 1 Zn gxyzz 96 0.038563 1 Zn gxyyy
Vector 141 Occ=0.000000D+00 E= 1.965543D+01
MO Center= -7.5D-01, -2.3D-15, -1.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.028572 1 Zn gxxzz 93 3.724057 1 Zn gxxyy
110 -2.191655 1 Zn gxxzz 108 -2.026801 1 Zn gxxyy
90 -1.304512 1 Zn gxxxx 102 -0.972540 1 Zn gyyzz
105 0.721146 1 Zn gxxxx 104 -0.513927 1 Zn gzzzz
117 0.505234 1 Zn gyyzz 100 -0.463187 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.511476D+01
MO Center= -7.5D-01, 5.8D-16, 7.2D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.995974 1 Zn py 71 -4.025369 1 Zn fxxy
76 -4.028222 1 Zn fyyy 78 -4.028232 1 Zn fyzz
61 -3.740855 1 Zn fxxy 66 -3.739584 1 Zn fyyy
68 -3.739609 1 Zn fyzz 22 2.880262 1 Zn py
10 1.756416 1 Zn py 16 1.717314 1 Zn py
Vector 143 Occ=0.000000D+00 E= 3.511581D+01
MO Center= -7.5D-01, 1.0D-15, 4.1D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.996034 1 Zn pz 72 -4.025440 1 Zn fxxz
77 -4.028273 1 Zn fyyz 79 -4.028244 1 Zn fzzz
62 -3.740838 1 Zn fxxz 67 -3.739568 1 Zn fyyz
69 -3.739606 1 Zn fzzz 23 2.880306 1 Zn pz
11 1.756421 1 Zn pz 17 1.717373 1 Zn pz
Vector 144 Occ=0.000000D+00 E= 3.520769D+01
MO Center= -7.5D-01, 8.3D-16, 6.2D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.125397 1 Zn px 70 -4.133882 1 Zn fxxx
73 -4.097474 1 Zn fxyy 75 -4.097492 1 Zn fxzz
60 -3.746316 1 Zn fxxx 63 -3.758025 1 Zn fxyy
65 -3.758054 1 Zn fxzz 21 2.974951 1 Zn px
15 1.795432 1 Zn px 9 1.766688 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.170470D+01
MO Center= -7.5D-01, -1.6D-15, -1.8D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.592904 1 Zn dyz 34 -17.190261 1 Zn dyz
94 14.584499 1 Zn gxxyz 101 14.584668 1 Zn gyyyz
103 14.584665 1 Zn gyzzz 109 10.812250 1 Zn gxxyz
116 10.812414 1 Zn gyyyz 118 10.812405 1 Zn gyzzz
40 -9.545761 1 Zn dyz 52 0.301922 1 Zn dyz
Vector 146 Occ=0.000000D+00 E= 4.170473D+01
MO Center= -7.5D-01, -1.5D-15, -1.8D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.364807 1 Zn dyy 47 -11.226876 1 Zn dzz
33 -8.649074 1 Zn dyy 35 8.540269 1 Zn dzz
95 -7.333255 1 Zn gxxzz 100 7.336880 1 Zn gyyyy
93 7.250457 1 Zn gxxyy 104 -7.247000 1 Zn gzzzz
110 -5.435188 1 Zn gxxzz 115 5.440125 1 Zn gyyyy
Vector 147 Occ=0.000000D+00 E= 4.171295D+01
MO Center= -7.5D-01, -1.2D-15, 2.9D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.585357 1 Zn dxy 31 -17.217362 1 Zn dxy
91 14.582453 1 Zn gxxxy 96 14.584737 1 Zn gxyyy
98 14.584712 1 Zn gxyzz 106 10.827492 1 Zn gxxxy
111 10.824837 1 Zn gxyyy 113 10.824850 1 Zn gxyzz
37 -9.519558 1 Zn dxy 44 0.351450 1 Zn dxz
Vector 148 Occ=0.000000D+00 E= 4.171413D+01
MO Center= -7.5D-01, -2.9D-16, 9.6D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.585378 1 Zn dxz 32 -17.217296 1 Zn dxz
92 14.582442 1 Zn gxxxz 97 14.584764 1 Zn gxyyz
99 14.584740 1 Zn gxzzz 107 10.827475 1 Zn gxxxz
112 10.824779 1 Zn gxyyz 114 10.824791 1 Zn gxzzz
38 -9.519637 1 Zn dxz 43 -0.351451 1 Zn dxy
Vector 149 Occ=0.000000D+00 E= 4.173578D+01
MO Center= -7.5D-01, -8.5D-16, -1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.043536 1 Zn dxx 30 -9.981902 1 Zn dxx
90 8.421438 1 Zn gxxxx 102 -8.420317 1 Zn gyyzz
47 -6.623398 1 Zn dzz 45 -6.388645 1 Zn dyy
105 6.274977 1 Zn gxxxx 117 -6.268222 1 Zn gyyzz
36 -5.473915 1 Zn dxx 35 5.082502 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.671669D+01
MO Center= -7.6D-01, -9.8D-15, -5.4D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.105308 1 Zn gxxyy 110 28.106631 1 Zn gxxzz
117 28.113430 1 Zn gyyzz 30 -21.371662 1 Zn dxx
33 -21.385194 1 Zn dyy 35 -21.387264 1 Zn dzz
93 20.711013 1 Zn gxxyy 95 20.712716 1 Zn gxxzz
102 20.718121 1 Zn gyyzz 6 17.283520 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.477614D+01
MO Center= -7.5D-01, -1.6D-14, -9.3D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.879664 1 Zn s 30 -26.254732 1 Zn dxx
33 -26.235903 1 Zn dyy 35 -26.235848 1 Zn dzz
108 25.430636 1 Zn gxxyy 110 25.430608 1 Zn gxxzz
117 25.423258 1 Zn gyyzz 3 20.814576 1 Zn s
6 20.068890 1 Zn s 5 -15.676683 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.947468D+02
MO Center= 1.4D+00, -5.4D-18, 1.2D-18, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948906 2 S s 122 -1.733893 2 S s
120 -1.553667 2 S s 124 1.171034 2 S s
123 0.862886 2 S s 125 0.799541 2 S s
145 -0.577849 2 S dxx 148 -0.576477 2 S dyy
150 -0.576501 2 S dzz 154 -0.391202 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.494877D+02
MO Center= -7.5D-01, 2.6D-18, 1.7D-18, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.002358 1 Zn s 2 0.028594 1 Zn s
Vector 2 Occ=1.000000D+00 E=-8.994700D+01
MO Center= 1.4D+00, -9.6D-18, -8.8D-20, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654169 2 S s 120 0.410865 2 S s
Vector 3 Occ=1.000000D+00 E=-4.298240D+01
MO Center= -7.5D-01, 2.2D-15, 1.8D-15, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.980317 1 Zn s 3 -0.049716 1 Zn s
108 0.029597 1 Zn gxxyy 110 0.029578 1 Zn gxxzz
117 0.029604 1 Zn gyyzz 4 0.025822 1 Zn s
Vector 4 Occ=1.000000D+00 E=-3.796510D+01
MO Center= -7.5D-01, 6.8D-15, 1.3D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998298 1 Zn py
Vector 5 Occ=1.000000D+00 E=-3.796491D+01
MO Center= -7.5D-01, -1.2D-17, 2.1D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998299 1 Zn pz
Vector 6 Occ=1.000000D+00 E=-3.796372D+01
MO Center= -7.5D-01, -8.9D-15, -3.8D-15, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998419 1 Zn px
Vector 7 Occ=1.000000D+00 E=-8.313144D+00
MO Center= 1.4D+00, -6.3D-15, 3.3D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.595074 2 S s 122 0.517948 2 S s
121 -0.320558 2 S s 120 -0.119677 2 S s
124 0.030715 2 S s
Vector 8 Occ=1.000000D+00 E=-6.231097D+00
MO Center= 1.4D+00, 3.7D-15, -2.8D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708855 2 S px 126 0.379188 2 S px
136 0.055224 2 S px
Vector 9 Occ=1.000000D+00 E=-6.226388D+00
MO Center= 1.4D+00, -3.8D-15, -3.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.709115 2 S pz 128 0.379863 2 S pz
138 0.052633 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.223091D+00
MO Center= 1.4D+00, 2.5D-15, -1.0D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.708953 2 S py 127 0.377965 2 S py
137 0.056365 2 S py
Vector 11 Occ=1.000000D+00 E=-5.185026D+00
MO Center= -7.6D-01, 3.0D-14, 1.9D-14, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.640114 1 Zn s 4 0.366141 1 Zn s
30 0.169449 1 Zn dxx 33 0.169779 1 Zn dyy
35 0.169432 1 Zn dzz 5 -0.115113 1 Zn s
48 0.097810 1 Zn dxx 51 0.097761 1 Zn dyy
53 0.097740 1 Zn dzz 2 -0.076190 1 Zn s
Vector 12 Occ=1.000000D+00 E=-3.564746D+00
MO Center= -7.5D-01, -4.4D-14, 5.3D-15, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.972797 1 Zn py 22 -0.038167 1 Zn py
19 -0.031508 1 Zn py 71 0.026588 1 Zn fxxy
76 0.026526 1 Zn fyyy 78 0.026396 1 Zn fyzz
Vector 13 Occ=1.000000D+00 E=-3.564198D+00
MO Center= -7.5D-01, 5.6D-15, 2.6D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.972870 1 Zn pz 23 -0.038278 1 Zn pz
20 -0.031565 1 Zn pz 72 0.026625 1 Zn fxxz
77 0.026585 1 Zn fyyz 79 0.026455 1 Zn fzzz
Vector 14 Occ=1.000000D+00 E=-3.563752D+00
MO Center= -7.5D-01, 4.0D-14, -2.5D-13, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.975144 1 Zn px 21 -0.036167 1 Zn px
18 -0.032313 1 Zn px 73 0.025036 1 Zn fxyy
Vector 15 Occ=1.000000D+00 E=-7.901213D-01
MO Center= 3.3D-01, 1.2D-13, 1.4D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.642834 1 Zn dxx 124 0.473412 2 S s
33 -0.333631 1 Zn dyy 35 -0.309976 1 Zn dzz
123 -0.258247 2 S s 125 0.229382 2 S s
122 -0.150850 2 S s 48 0.079722 1 Zn dxx
121 0.071594 2 S s 7 -0.068438 1 Zn s
Vector 16 Occ=1.000000D+00 E=-7.554589D-01
MO Center= -7.5D-01, 2.6D-13, -1.7D-14, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.677096 1 Zn dxz 50 0.190575 1 Zn dxz
31 -0.025496 1 Zn dxy
Vector 17 Occ=1.000000D+00 E=-7.553752D-01
MO Center= -7.5D-01, -3.5D-13, 4.4D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.679514 1 Zn dyz 52 0.191165 1 Zn dyz
Vector 18 Occ=1.000000D+00 E=-7.553593D-01
MO Center= -7.5D-01, -6.6D-14, -1.2D-13, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.841958 1 Zn dzz 33 0.837689 1 Zn dyy
51 0.095217 1 Zn dyy 53 -0.095517 1 Zn dzz
Vector 19 Occ=1.000000D+00 E=-7.543302D-01
MO Center= -7.5D-01, -8.5D-14, 5.2D-15, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.678056 1 Zn dxy 49 0.192021 1 Zn dxy
32 0.025510 1 Zn dxz
Vector 20 Occ=1.000000D+00 E=-7.266202D-01
MO Center= 2.3D-01, 6.5D-13, 4.7D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.715067 1 Zn dxx 124 -0.456376 2 S s
35 -0.365934 1 Zn dzz 33 -0.357276 1 Zn dyy
123 0.246159 2 S s 125 -0.225892 2 S s
122 0.144509 2 S s 48 0.075229 1 Zn dxx
121 -0.068437 2 S s 53 -0.048002 1 Zn dzz
Vector 21 Occ=1.000000D+00 E=-4.073084D-01
MO Center= 8.9D-01, -3.1D-13, -4.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.443236 2 S px 4 0.296993 1 Zn s
136 0.215517 2 S px 125 0.207968 2 S s
3 0.164067 1 Zn s 142 0.162333 2 S px
129 -0.153418 2 S px 124 0.148368 2 S s
123 -0.083981 2 S s 126 -0.079553 2 S px
Vector 22 Occ=1.000000D+00 E=-3.415535D-01
MO Center= 1.3D+00, -7.1D-13, -1.6D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.571889 2 S pz 144 0.346861 2 S pz
138 0.272269 2 S pz 131 -0.188519 2 S pz
32 -0.149267 1 Zn dxz 128 -0.098269 2 S pz
135 -0.075718 2 S pz 17 0.065189 1 Zn pz
20 0.058047 1 Zn pz 153 -0.046542 2 S dxz
Vector 23 Occ=0.000000D+00 E=-1.577359D-01
MO Center= 1.2D+00, -3.0D-12, 1.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.477877 2 S py 143 0.423163 2 S py
137 0.227381 2 S py 130 -0.164932 2 S py
31 -0.125411 1 Zn dxy 127 -0.085924 2 S py
16 0.085046 1 Zn py 19 0.076270 1 Zn py
152 -0.045007 2 S dxy 25 0.043976 1 Zn py
Vector 24 Occ=0.000000D+00 E=-1.387070D-01
MO Center= -7.7D-01, 4.1D-13, -1.5D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.380165 1 Zn s 139 -0.314846 2 S px
7 -0.222473 1 Zn s 142 -0.213107 2 S px
3 0.164365 1 Zn s 30 -0.160339 1 Zn dxx
136 -0.143306 2 S px 15 0.135346 1 Zn px
18 0.124031 1 Zn px 129 0.099088 2 S px
Vector 25 Occ=0.000000D+00 E=-1.291489D-02
MO Center= -8.7D-01, -5.9D-13, 8.8D-12, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.468749 1 Zn pz 29 0.423162 1 Zn pz
17 0.277526 1 Zn pz 20 0.237287 1 Zn pz
144 -0.186986 2 S pz 141 -0.176264 2 S pz
135 -0.147369 2 S pz 153 -0.088690 2 S dxz
138 -0.078881 2 S pz 56 0.060772 1 Zn dxz
Vector 26 Occ=0.000000D+00 E=-7.310198D-03
MO Center= -7.9D-01, 9.0D-13, -9.9D-13, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.545460 1 Zn py 28 0.397938 1 Zn py
16 0.252014 1 Zn py 143 -0.230779 2 S py
140 -0.225023 2 S py 19 0.216095 1 Zn py
134 -0.214381 2 S py 137 -0.092922 2 S py
152 -0.078309 2 S dxy 55 0.075091 1 Zn dxy
Vector 27 Occ=0.000000D+00 E= 3.320445D-03
MO Center= 1.6D+00, 5.5D-12, -8.0D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.718478 1 Zn s 7 1.578965 1 Zn s
27 -0.653595 1 Zn px 57 -0.329188 1 Zn dyy
59 -0.286916 1 Zn dzz 4 -0.275987 1 Zn s
54 -0.250966 1 Zn dxx 5 -0.221102 1 Zn s
142 0.216671 2 S px 124 0.186331 2 S s
Vector 28 Occ=0.000000D+00 E= 1.586439D-02
MO Center= -3.1D+00, 2.9D-12, 1.5D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.379819 1 Zn s 8 -1.402276 1 Zn s
27 0.890883 1 Zn px 132 -0.618457 2 S s
133 0.430427 2 S px 54 -0.395867 1 Zn dxx
57 -0.340896 1 Zn dyy 59 -0.342101 1 Zn dzz
4 -0.250925 1 Zn s 3 -0.214503 1 Zn s
Vector 29 Occ=0.000000D+00 E= 3.022979D-02
MO Center= -2.8D-01, -3.7D-13, 2.4D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.179079 1 Zn pz 26 -0.851526 1 Zn pz
135 0.244515 2 S pz 17 -0.142240 1 Zn pz
20 -0.124614 1 Zn pz 56 -0.106834 1 Zn dxz
153 0.094393 2 S dxz 141 0.032918 2 S pz
144 0.030202 2 S pz 147 0.028184 2 S dxz
Vector 30 Occ=0.000000D+00 E= 3.461552D-02
MO Center= -2.0D-01, -1.2D-11, -1.8D-13, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.159691 1 Zn py 25 -0.831260 1 Zn py
134 0.273638 2 S py 16 -0.147581 1 Zn py
19 -0.127972 1 Zn py 55 -0.124622 1 Zn dxy
152 0.084277 2 S dxy 143 0.059498 2 S py
146 0.027497 2 S dxy
Vector 31 Occ=0.000000D+00 E= 6.379002D-02
MO Center= 2.1D+00, -9.1D-13, -1.2D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.761226 2 S px 142 -1.183081 2 S px
27 -0.694805 1 Zn px 132 -0.578741 2 S s
59 0.565104 1 Zn dzz 57 0.521993 1 Zn dyy
7 0.510367 1 Zn s 54 0.348704 1 Zn dxx
5 0.345420 1 Zn s 4 0.296879 1 Zn s
Vector 32 Occ=0.000000D+00 E= 7.975209D-02
MO Center= 9.5D-01, -1.4D-12, 7.3D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.402530 2 S pz 144 -1.182929 2 S pz
29 -0.851782 1 Zn pz 26 -0.327057 1 Zn pz
17 0.117246 1 Zn pz 138 -0.114625 2 S pz
20 0.095811 1 Zn pz 141 -0.059442 2 S pz
131 0.057057 2 S pz 82 -0.046070 1 Zn fxxz
Vector 33 Occ=0.000000D+00 E= 8.090423D-02
MO Center= 8.5D-01, 1.9D-11, 7.8D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.296724 2 S py 143 -1.103724 2 S py
28 -0.897889 1 Zn py 25 -0.199761 1 Zn py
140 -0.167789 2 S py 137 -0.124655 2 S py
16 0.078236 1 Zn py 130 0.074501 2 S py
19 0.065628 1 Zn py 135 0.040844 2 S pz
Vector 34 Occ=0.000000D+00 E= 8.951878D-02
MO Center= 7.7D-01, -1.9D-11, -8.0D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.448456 1 Zn s 8 -2.095282 1 Zn s
125 -1.608262 2 S s 24 1.451975 1 Zn px
27 -1.280342 1 Zn px 132 0.938514 2 S s
59 -0.823821 1 Zn dzz 54 -0.733353 1 Zn dxx
57 -0.698367 1 Zn dyy 133 0.547547 2 S px
Vector 35 Occ=0.000000D+00 E= 1.010098D-01
MO Center= -1.9D+00, 6.5D-12, 2.4D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.735421 1 Zn s 132 3.232567 2 S s
8 -2.555815 1 Zn s 24 -2.486290 1 Zn px
54 -2.097730 1 Zn dxx 59 -1.774955 1 Zn dzz
57 -1.735711 1 Zn dyy 142 -1.276719 2 S px
125 0.737794 2 S s 51 -0.678594 1 Zn dyy
Vector 36 Occ=0.000000D+00 E= 1.197106D-01
MO Center= 1.4D-01, -1.8D-12, 6.5D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.662005 1 Zn s 132 -11.684052 2 S s
24 5.002905 1 Zn px 133 4.670325 2 S px
8 -1.476437 1 Zn s 57 -1.322107 1 Zn dyy
59 -1.290231 1 Zn dzz 125 1.040334 2 S s
54 -0.709014 1 Zn dxx 3 -0.491839 1 Zn s
Vector 37 Occ=0.000000D+00 E= 1.759985D-01
MO Center= -6.4D-01, -3.6D-12, -1.2D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.185169 1 Zn dyy 59 -0.630132 1 Zn dzz
132 -0.557821 2 S s 54 0.313101 1 Zn dxx
133 0.274458 2 S px 7 -0.242968 1 Zn s
24 0.220936 1 Zn px 5 0.202465 1 Zn s
8 0.187423 1 Zn s 125 0.182390 2 S s
Vector 38 Occ=0.000000D+00 E= 1.776871D-01
MO Center= -6.5D-01, -4.5D-12, -6.5D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.813607 1 Zn dyz 52 -0.255913 1 Zn dyz
40 -0.204474 1 Zn dyz 155 0.198144 2 S dyz
109 -0.078116 1 Zn gxxyz 116 -0.078372 1 Zn gyyyz
118 -0.078492 1 Zn gyzzz 57 -0.066851 1 Zn dyy
46 0.059588 1 Zn dyz 59 0.048885 1 Zn dzz
Vector 39 Occ=0.000000D+00 E= 1.911415D-01
MO Center= -9.1D-01, 3.4D-12, 6.9D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.678307 1 Zn py 55 -0.999091 1 Zn dxy
16 -0.891414 1 Zn py 28 -0.723637 1 Zn py
19 -0.710229 1 Zn py 143 0.486729 2 S py
134 -0.321742 2 S py 13 -0.308417 1 Zn py
88 0.298555 1 Zn fyzz 86 0.296530 1 Zn fyyy
Vector 40 Occ=0.000000D+00 E= 1.915540D-01
MO Center= -9.8D-01, 3.2D-12, 2.0D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.568739 1 Zn pz 56 -1.143173 1 Zn dxz
17 -0.840715 1 Zn pz 29 -0.725656 1 Zn pz
20 -0.668950 1 Zn pz 144 0.392470 2 S pz
14 -0.291220 1 Zn pz 89 0.284666 1 Zn fzzz
87 0.282202 1 Zn fyyz 82 0.275364 1 Zn fxxz
Vector 41 Occ=0.000000D+00 E= 2.165479D-01
MO Center= -3.1D-01, -8.1D-13, 6.6D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.152358 1 Zn dxy 25 1.483817 1 Zn py
143 -0.806907 2 S py 16 -0.539772 1 Zn py
19 -0.438953 1 Zn py 28 -0.341438 1 Zn py
49 -0.309508 1 Zn dxy 37 -0.222404 1 Zn dxy
13 -0.180539 1 Zn py 152 -0.178115 2 S dxy
Vector 42 Occ=0.000000D+00 E= 2.260658D-01
MO Center= -3.0D-01, 1.2D-12, 4.7D-12, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.021109 1 Zn dxz 26 1.590818 1 Zn pz
144 -0.892101 2 S pz 17 -0.594739 1 Zn pz
20 -0.482657 1 Zn pz 29 -0.418738 1 Zn pz
50 -0.240789 1 Zn dxz 14 -0.198416 1 Zn pz
38 -0.194016 1 Zn dxz 153 -0.193188 2 S dxz
Vector 43 Occ=0.000000D+00 E= 2.339966D-01
MO Center= 1.2D-01, 4.3D-12, 1.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.048363 2 S s 24 -5.003663 1 Zn px
7 -4.962476 1 Zn s 133 -3.841420 2 S px
54 -2.172491 1 Zn dxx 4 -1.644720 1 Zn s
5 -1.372761 1 Zn s 59 -1.174199 1 Zn dzz
57 -1.112504 1 Zn dyy 15 1.084582 1 Zn px
Vector 44 Occ=0.000000D+00 E= 2.779478D-01
MO Center= 7.7D-01, -9.1D-15, -1.2D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.872237 1 Zn s 132 -5.433082 2 S s
24 4.369671 1 Zn px 125 -3.829649 2 S s
142 3.260372 2 S px 59 -2.339147 1 Zn dzz
57 -2.316404 1 Zn dyy 4 -1.740579 1 Zn s
5 -1.631210 1 Zn s 8 -0.766947 1 Zn s
Vector 45 Occ=0.000000D+00 E= 3.363607D-01
MO Center= -8.5D-01, -4.3D-11, -1.9D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.765010 1 Zn s 54 -6.031066 1 Zn dxx
59 -4.484816 1 Zn dzz 57 -4.461184 1 Zn dyy
142 -2.702286 2 S px 5 -2.580551 1 Zn s
8 -2.452627 1 Zn s 4 -2.193311 1 Zn s
132 2.107453 2 S s 3 -1.803726 1 Zn s
Vector 46 Occ=0.000000D+00 E= 3.405813D-01
MO Center= 1.4D+00, 4.1D-11, 5.7D-13, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 3.010717 2 S py 134 -2.270170 2 S py
140 -1.125891 2 S py 28 0.495315 1 Zn py
49 -0.205187 1 Zn dxy 152 0.171446 2 S dxy
25 -0.138791 1 Zn py 130 0.124327 2 S py
137 -0.105221 2 S py 31 0.085971 1 Zn dxy
Vector 47 Occ=0.000000D+00 E= 3.573361D-01
MO Center= 1.5D+00, -4.3D-13, 2.2D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 2.911944 2 S pz 135 -2.169213 2 S pz
141 -1.047951 2 S pz 29 0.445767 1 Zn pz
153 0.252634 2 S dxz 50 -0.168201 1 Zn dxz
138 -0.120456 2 S pz 131 0.118643 2 S pz
56 0.117198 1 Zn dxz 17 -0.086299 1 Zn pz
Vector 48 Occ=0.000000D+00 E= 4.003737D-01
MO Center= -9.2D-02, 1.7D-12, 2.1D-12, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.746479 1 Zn s 132 -8.251980 2 S s
24 4.152589 1 Zn px 133 3.558601 2 S px
57 -1.979106 1 Zn dyy 59 -1.957240 1 Zn dzz
125 1.067263 2 S s 54 0.958828 1 Zn dxx
142 -0.912461 2 S px 139 0.855089 2 S px
Vector 49 Occ=0.000000D+00 E= 4.599424D-01
MO Center= 1.3D+00, 7.8D-13, -7.2D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.574434 2 S dyz 58 -0.519310 1 Zn dyz
149 0.296312 2 S dyz 84 0.134906 1 Zn fxyz
52 0.097181 1 Zn dyz 125 0.059877 2 S s
40 0.056545 1 Zn dyz 154 -0.033525 2 S dyy
34 -0.027437 1 Zn dyz 109 0.027514 1 Zn gxxyz
Vector 50 Occ=0.000000D+00 E= 4.608390D-01
MO Center= 1.0D+00, 4.8D-13, 2.6D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.117964 2 S s 54 -2.451731 1 Zn dxx
124 -2.242707 2 S s 7 2.218189 1 Zn s
132 -2.040861 2 S s 151 -1.983687 2 S dxx
154 -1.489846 2 S dyy 156 -1.402768 2 S dzz
24 -1.366556 1 Zn px 59 -0.980493 1 Zn dzz
Vector 51 Occ=0.000000D+00 E= 4.737951D-01
MO Center= 1.3D+00, 7.1D-14, 5.7D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.925050 2 S dzz 125 -0.826768 2 S s
154 -0.648160 2 S dyy 59 -0.358563 1 Zn dzz
7 0.206774 1 Zn s 124 0.174088 2 S s
4 -0.167998 1 Zn s 24 0.166880 1 Zn px
150 0.166883 2 S dzz 142 0.149160 2 S px
Vector 52 Occ=0.000000D+00 E= 5.084541D-01
MO Center= 7.9D-01, 1.2D-13, 6.5D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.696532 1 Zn dxy 152 1.461992 2 S dxy
143 -1.106993 2 S py 49 -0.867183 1 Zn dxy
31 0.456285 1 Zn dxy 146 0.293481 2 S dxy
16 0.260703 1 Zn py 25 0.247654 1 Zn py
134 0.241040 2 S py 37 -0.221962 1 Zn dxy
Vector 53 Occ=0.000000D+00 E= 5.152887D-01
MO Center= 7.7D-01, 9.0D-14, -7.4D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.758228 1 Zn dxz 153 1.434018 2 S dxz
144 -1.224917 2 S pz 50 -0.890936 1 Zn dxz
32 0.463140 1 Zn dxz 135 0.294520 2 S pz
147 0.294666 2 S dxz 26 0.285420 1 Zn pz
17 0.258526 1 Zn pz 141 0.236768 2 S pz
Vector 54 Occ=0.000000D+00 E= 6.701957D-01
MO Center= 7.4D-01, -2.4D-13, -5.7D-13, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.323340 2 S s 4 4.242973 1 Zn s
5 3.893064 1 Zn s 7 -3.826509 1 Zn s
142 -3.135415 2 S px 57 2.852029 1 Zn dyy
59 2.512337 1 Zn dzz 124 -1.775415 2 S s
24 -1.693260 1 Zn px 15 -1.536173 1 Zn px
Vector 55 Occ=0.000000D+00 E= 6.891555D-01
MO Center= -7.6D-01, 2.6D-13, 1.8D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.728316 1 Zn dyz 58 -1.500633 1 Zn dyz
34 -1.388144 1 Zn dyz 40 0.687077 1 Zn dyz
109 0.278030 1 Zn gxxyz 116 0.279111 1 Zn gyyyz
118 0.278593 1 Zn gyzzz 46 -0.212551 1 Zn dyz
125 0.047750 2 S s 94 0.039389 1 Zn gxxyz
Vector 56 Occ=0.000000D+00 E= 6.899676D-01
MO Center= -6.8D-01, 1.7D-13, 3.9D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.634434 2 S s 59 1.414047 1 Zn dzz
53 -1.353813 1 Zn dzz 51 1.298590 1 Zn dyy
4 1.076108 1 Zn s 7 -1.047680 1 Zn s
5 0.944068 1 Zn s 33 -0.869607 1 Zn dyy
142 -0.742683 2 S px 35 0.479105 1 Zn dzz
Vector 57 Occ=0.000000D+00 E= 7.706208D-01
MO Center= -4.9D-01, 7.1D-13, 3.5D-14, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.783229 1 Zn dxy 55 -1.441558 1 Zn dxy
31 -1.337681 1 Zn dxy 152 0.822892 2 S dxy
37 0.667371 1 Zn dxy 134 0.303596 2 S py
111 0.270880 1 Zn gxyyy 113 0.270273 1 Zn gxyzz
106 0.266572 1 Zn gxxxy 25 -0.209810 1 Zn py
Vector 58 Occ=0.000000D+00 E= 7.779010D-01
MO Center= -4.6D-01, -7.3D-14, 6.0D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.772946 1 Zn dxz 56 -1.442155 1 Zn dxz
32 -1.318988 1 Zn dxz 153 0.823407 2 S dxz
38 0.652874 1 Zn dxz 135 0.346880 2 S pz
112 0.264715 1 Zn gxyyz 114 0.264101 1 Zn gxzzz
107 0.260653 1 Zn gxxxz 26 -0.216575 1 Zn pz
Vector 59 Occ=0.000000D+00 E= 8.062520D-01
MO Center= -7.0D-01, 3.1D-12, 1.1D-12, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.669665 1 Zn s 4 9.216239 1 Zn s
7 -9.008777 1 Zn s 54 7.737699 1 Zn dxx
57 7.060456 1 Zn dyy 59 7.074398 1 Zn dzz
125 -3.246145 2 S s 3 3.161123 1 Zn s
33 -1.926079 1 Zn dyy 35 -1.921266 1 Zn dzz
Vector 60 Occ=0.000000D+00 E= 9.493054D-01
MO Center= -6.6D-01, -1.7D-12, -6.0D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.778948 1 Zn s 132 -4.892964 2 S s
24 3.326629 1 Zn px 48 -2.694830 1 Zn dxx
133 2.571500 2 S px 125 2.544210 2 S s
15 -2.362344 1 Zn px 18 -1.810667 1 Zn px
80 1.472294 1 Zn fxxx 142 -1.465309 2 S px
Vector 61 Occ=0.000000D+00 E= 9.667855D-01
MO Center= -7.8D-01, -1.5D-12, 4.3D-14, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.481309 1 Zn fxxy 16 1.433503 1 Zn py
86 -1.356281 1 Zn fyyy 88 -1.349734 1 Zn fyzz
25 -1.118941 1 Zn py 19 0.878541 1 Zn py
13 0.773829 1 Zn py 22 -0.378512 1 Zn py
28 0.305113 1 Zn py 134 0.174749 2 S py
Vector 62 Occ=0.000000D+00 E= 9.697071D-01
MO Center= -7.7D-01, 1.6D-13, -4.7D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -1.489175 1 Zn fxxz 17 1.434349 1 Zn pz
87 -1.355854 1 Zn fyyz 89 -1.350565 1 Zn fzzz
26 -1.117959 1 Zn pz 20 0.878582 1 Zn pz
14 0.773728 1 Zn pz 23 -0.379089 1 Zn pz
29 0.301663 1 Zn pz 135 0.185001 2 S pz
Vector 63 Occ=0.000000D+00 E= 1.022967D+00
MO Center= -4.6D-01, -5.3D-13, 2.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.981486 1 Zn dxx 4 2.645875 1 Zn s
5 2.332883 1 Zn s 132 -2.120347 2 S s
57 1.423887 1 Zn dyy 59 1.425806 1 Zn dzz
83 -1.108573 1 Zn fxyy 85 -1.110522 1 Zn fxzz
3 0.959538 1 Zn s 51 0.936914 1 Zn dyy
Vector 64 Occ=0.000000D+00 E= 1.460755D+00
MO Center= 1.3D+00, 6.8D-13, 1.2D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.989628 2 S s 151 -3.826775 2 S dxx
154 -3.642043 2 S dyy 156 -3.652150 2 S dzz
132 -1.767659 2 S s 123 -1.604032 2 S s
54 -1.120314 1 Zn dxx 124 1.119561 2 S s
142 -1.027791 2 S px 7 1.003049 1 Zn s
Vector 65 Occ=0.000000D+00 E= 1.569532D+00
MO Center= -7.5D-01, 5.7D-14, 5.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.501206 1 Zn fyyz 89 -0.796601 1 Zn fzzz
77 -0.202583 1 Zn fyyz 82 -0.122230 1 Zn fxxz
88 0.075169 1 Zn fyzz 17 -0.071776 1 Zn pz
67 0.070505 1 Zn fyyz 141 -0.069667 2 S pz
20 0.068389 1 Zn pz 138 0.068155 2 S pz
Vector 66 Occ=0.000000D+00 E= 1.569579D+00
MO Center= -7.5D-01, 5.5D-14, 5.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.457162 1 Zn fyzz 86 -0.845864 1 Zn fyyy
78 -0.200787 1 Zn fyzz 19 0.078643 1 Zn py
87 -0.075384 1 Zn fyyz 68 0.069296 1 Zn fyzz
16 -0.067217 1 Zn py 76 0.066899 1 Zn fyyy
81 0.047128 1 Zn fxxy 137 -0.029205 2 S py
Vector 67 Occ=0.000000D+00 E= 1.573624D+00
MO Center= -7.2D-01, 4.6D-13, 9.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.023111 1 Zn fxyz 74 -0.322430 1 Zn fxyz
149 -0.190920 2 S dyz 64 0.112870 1 Zn fxyz
40 0.079548 1 Zn dyz 34 -0.067000 1 Zn dyz
52 0.055213 1 Zn dyz 155 -0.046173 2 S dyz
116 0.029778 1 Zn gyyyz 118 0.029605 1 Zn gyzzz
Vector 68 Occ=0.000000D+00 E= 1.573766D+00
MO Center= -7.2D-01, 1.4D-13, 9.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.013936 1 Zn fxyy 85 -2.007818 1 Zn fxzz
125 -0.172594 2 S s 73 -0.161190 1 Zn fxyy
75 0.161064 1 Zn fxzz 4 0.133410 1 Zn s
150 0.111564 2 S dzz 5 0.091070 1 Zn s
156 0.082486 2 S dzz 148 -0.081356 2 S dyy
Vector 69 Occ=0.000000D+00 E= 1.578547D+00
MO Center= 1.7D-01, -2.9D-13, -3.3D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.815842 1 Zn fxxz 141 1.112741 2 S pz
144 -1.091093 2 S pz 138 -1.084730 2 S pz
89 -0.626947 1 Zn fzzz 135 0.598264 2 S pz
87 -0.420029 1 Zn fyyz 56 0.306832 1 Zn dxz
147 0.303858 2 S dxz 131 0.262398 2 S pz
Vector 70 Occ=0.000000D+00 E= 1.586175D+00
MO Center= 8.3D-02, -4.6D-13, -6.2D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.900725 1 Zn fxxy 137 -1.018432 2 S py
140 1.011251 2 S py 143 -1.003500 2 S py
88 -0.660994 1 Zn fyzz 86 -0.569967 1 Zn fyyy
134 0.551510 2 S py 146 0.314864 2 S dxy
55 0.300697 1 Zn dxy 130 0.250642 2 S py
Vector 71 Occ=0.000000D+00 E= 1.700168D+00
MO Center= 3.1D-01, 1.8D-13, 9.0D-14, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 8.180535 1 Zn s 5 5.594910 1 Zn s
3 3.352927 1 Zn s 57 3.320656 1 Zn dyy
59 3.316951 1 Zn dzz 7 -3.275605 1 Zn s
54 2.964034 1 Zn dxx 48 2.800404 1 Zn dxx
51 2.377131 1 Zn dyy 53 2.380396 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.773553D+00
MO Center= 7.9D-01, 5.8D-14, -3.2D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.679981 2 S pz 82 1.566202 1 Zn fxxz
138 1.448086 2 S pz 144 1.201665 2 S pz
135 -0.697037 2 S pz 87 -0.451620 1 Zn fyyz
89 -0.452119 1 Zn fzzz 147 0.370230 2 S dxz
131 -0.326959 2 S pz 50 0.229677 1 Zn dxz
Vector 73 Occ=0.000000D+00 E= 1.787953D+00
MO Center= 8.7D-01, -4.5D-13, 1.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.715190 2 S py 137 -1.504288 2 S py
81 -1.480681 1 Zn fxxy 143 -1.224089 2 S py
134 0.715081 2 S py 86 0.428774 1 Zn fyyy
88 0.427043 1 Zn fyzz 130 0.343640 2 S py
146 -0.336356 2 S dxy 49 -0.235314 1 Zn dxy
Vector 74 Occ=0.000000D+00 E= 1.813325D+00
MO Center= -3.9D-01, 5.9D-14, 6.8D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.584733 1 Zn s 5 10.111709 1 Zn s
7 -6.716112 1 Zn s 54 6.558942 1 Zn dxx
57 6.339222 1 Zn dyy 59 6.330930 1 Zn dzz
3 6.220624 1 Zn s 48 4.853089 1 Zn dxx
51 4.750028 1 Zn dyy 53 4.752594 1 Zn dzz
Vector 75 Occ=0.000000D+00 E= 2.086276D+00
MO Center= 5.0D-01, 1.6D-13, 1.6D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.130440 2 S px 48 1.707615 1 Zn dxx
4 1.610978 1 Zn s 83 -1.587342 1 Zn fxyy
85 -1.575388 1 Zn fxzz 151 -1.162421 2 S dxx
136 -1.087053 2 S px 15 0.992617 1 Zn px
3 0.884911 1 Zn s 124 0.815735 2 S s
Vector 76 Occ=0.000000D+00 E= 2.155400D+00
MO Center= 1.4D+00, 1.8D-14, -9.8D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 1.019594 2 S dzz 148 -0.898123 2 S dyy
154 0.677250 2 S dyy 156 -0.498166 2 S dzz
85 0.288503 1 Zn fxzz 125 -0.203547 2 S s
83 -0.188112 1 Zn fxyy 151 0.148608 2 S dxx
124 -0.146525 2 S s 59 0.111919 1 Zn dzz
Vector 77 Occ=0.000000D+00 E= 2.170962D+00
MO Center= 1.4D+00, -9.3D-14, -1.8D-13, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.918332 2 S dyz 155 -1.179463 2 S dyz
84 0.471390 1 Zn fxyz 58 0.131212 1 Zn dyz
40 0.053601 1 Zn dyz 34 -0.047850 1 Zn dyz
148 -0.029323 2 S dyy 150 0.029335 2 S dzz
Vector 78 Occ=0.000000D+00 E= 2.278001D+00
MO Center= 1.3D+00, 1.9D-14, -2.2D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.888026 2 S dxz 153 -1.575652 2 S dxz
82 -0.755897 1 Zn fxxz 50 -0.648194 1 Zn dxz
38 -0.598579 1 Zn dxz 32 0.557163 1 Zn dxz
87 0.314810 1 Zn fyyz 89 0.314020 1 Zn fzzz
144 0.231020 2 S pz 112 -0.220852 1 Zn gxyyz
Vector 79 Occ=0.000000D+00 E= 2.294729D+00
MO Center= 1.2D+00, -4.2D-14, -2.1D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.877735 2 S dxy 152 -1.569431 2 S dxy
37 -0.910686 1 Zn dxy 31 0.818914 1 Zn dxy
49 -0.805106 1 Zn dxy 81 -0.737263 1 Zn fxxy
111 -0.323745 1 Zn gxyyy 113 -0.323658 1 Zn gxyzz
86 0.309565 1 Zn fyyy 88 0.308283 1 Zn fyzz
Vector 80 Occ=0.000000D+00 E= 2.316820D+00
MO Center= -7.5D-01, -3.8D-13, -1.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.768304 1 Zn dyz 34 -3.986324 1 Zn dyz
52 2.348318 1 Zn dyz 109 1.558443 1 Zn gxxyz
116 1.562296 1 Zn gyyyz 118 1.562806 1 Zn gyzzz
46 -1.438266 1 Zn dyz 58 -0.768769 1 Zn dyz
94 0.186674 1 Zn gxxyz 101 0.185332 1 Zn gyyyz
Vector 81 Occ=0.000000D+00 E= 2.317056D+00
MO Center= -7.5D-01, -4.1D-13, -1.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.399926 1 Zn dzz 39 2.367951 1 Zn dyy
35 2.000607 1 Zn dzz 33 -1.985399 1 Zn dyy
51 1.187703 1 Zn dyy 53 -1.160449 1 Zn dzz
110 -0.792790 1 Zn gxxzz 119 -0.790282 1 Zn gzzzz
115 0.772057 1 Zn gyyyy 108 0.765541 1 Zn gxxyy
Vector 82 Occ=0.000000D+00 E= 2.352792D+00
MO Center= -7.1D-01, -3.8D-13, 4.2D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.811099 1 Zn dxy 31 -4.049323 1 Zn dxy
49 2.527935 1 Zn dxy 106 1.567186 1 Zn gxxxy
111 1.572191 1 Zn gxyyy 113 1.573194 1 Zn gxyzz
43 -1.451923 1 Zn dxy 55 -1.011711 1 Zn dxy
146 0.312120 2 S dxy 91 0.189206 1 Zn gxxxy
Vector 83 Occ=0.000000D+00 E= 2.356465D+00
MO Center= -7.5D-01, 1.0D-13, -1.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.860177 1 Zn dxz 32 -4.095585 1 Zn dxz
50 2.581256 1 Zn dxz 114 1.589414 1 Zn gxzzz
107 1.581255 1 Zn gxxxz 112 1.588346 1 Zn gxyyz
44 -1.466807 1 Zn dxz 56 -1.006903 1 Zn dxz
92 0.191541 1 Zn gxxxz 97 0.189571 1 Zn gxyyz
Vector 84 Occ=0.000000D+00 E= 2.422368D+00
MO Center= -4.2D-01, 2.0D-14, -4.3D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.817711 1 Zn dxx 132 2.448939 2 S s
7 -2.284387 1 Zn s 36 2.249817 1 Zn dxx
4 -2.161318 1 Zn s 139 2.106628 2 S px
30 -1.770547 1 Zn dxx 24 -1.713029 1 Zn px
15 1.662852 1 Zn px 5 -1.625807 1 Zn s
Vector 85 Occ=0.000000D+00 E= 2.577620D+00
MO Center= 5.3D-01, -6.8D-14, -8.6D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.332347 1 Zn s 125 -2.265060 2 S s
132 -1.940477 2 S s 36 -1.829879 1 Zn dxx
30 1.797091 1 Zn dxx 4 -1.596167 1 Zn s
24 1.223443 1 Zn px 124 1.184955 2 S s
139 1.148257 2 S px 151 -1.036500 2 S dxx
Vector 86 Occ=0.000000D+00 E= 3.784700D+00
MO Center= 1.4D+00, -6.2D-15, 1.9D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.703516 2 S s 125 7.329528 2 S s
151 -3.462769 2 S dxx 154 -3.398354 2 S dyy
156 -3.410453 2 S dzz 123 -3.013717 2 S s
148 -2.822660 2 S dyy 145 -2.802361 2 S dxx
150 -2.802796 2 S dzz 7 1.441773 1 Zn s
Vector 87 Occ=0.000000D+00 E= 3.974599D+00
MO Center= -7.6D-01, 3.5D-13, 2.7D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.466077 1 Zn fxxy 76 1.436828 1 Zn fyyy
78 1.436114 1 Zn fyzz 13 -1.273416 1 Zn py
81 -0.876087 1 Zn fxxy 86 -0.879034 1 Zn fyyy
88 -0.878901 1 Zn fyzz 16 0.481810 1 Zn py
25 -0.424719 1 Zn py 22 -0.412155 1 Zn py
Vector 88 Occ=0.000000D+00 E= 3.975521D+00
MO Center= -7.6D-01, 2.0D-14, 2.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.468051 1 Zn fxxz 77 1.437610 1 Zn fyyz
79 1.436897 1 Zn fzzz 14 -1.274304 1 Zn pz
82 -0.875723 1 Zn fxxz 87 -0.879303 1 Zn fyyz
89 -0.879139 1 Zn fzzz 17 0.481782 1 Zn pz
26 -0.424360 1 Zn pz 23 -0.413168 1 Zn pz
Vector 89 Occ=0.000000D+00 E= 4.097859D+00
MO Center= -6.4D-01, 1.4D-14, 1.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.539397 1 Zn fxyy 75 1.541268 1 Zn fxzz
70 1.360733 1 Zn fxxx 12 -1.273283 1 Zn px
4 1.164696 1 Zn s 80 -1.031379 1 Zn fxxx
7 -0.961564 1 Zn s 124 0.911205 2 S s
83 -0.831726 1 Zn fxyy 85 -0.831015 1 Zn fxzz
Vector 90 Occ=0.000000D+00 E= 4.356609D+00
MO Center= -8.1D-01, -2.4D-13, -1.5D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 24.428438 1 Zn s 3 14.498254 1 Zn s
48 11.107251 1 Zn dxx 51 11.012931 1 Zn dyy
53 11.017194 1 Zn dzz 6 -10.756440 1 Zn s
5 8.994424 1 Zn s 57 5.880939 1 Zn dyy
59 5.877558 1 Zn dzz 54 5.837243 1 Zn dxx
Vector 91 Occ=0.000000D+00 E= 4.902146D+00
MO Center= -7.5D-01, 4.4D-15, 1.7D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.839716 1 Zn fyyz 87 -1.538821 1 Zn fyyz
79 -0.945380 1 Zn fzzz 89 0.516262 1 Zn fzzz
67 0.148074 1 Zn fyyz 78 0.065178 1 Zn fyzz
69 -0.049433 1 Zn fzzz 20 -0.037860 1 Zn pz
88 -0.035312 1 Zn fyzz 17 0.034023 1 Zn pz
Vector 92 Occ=0.000000D+00 E= 4.902154D+00
MO Center= -7.5D-01, 3.9D-15, 1.6D-14, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.839271 1 Zn fyzz 88 -1.537832 1 Zn fyzz
76 -0.945829 1 Zn fyyy 86 0.517265 1 Zn fyyy
68 0.148133 1 Zn fyzz 77 -0.065170 1 Zn fyyz
66 -0.049375 1 Zn fyyy 19 -0.038213 1 Zn py
87 0.035302 1 Zn fyyz 16 0.033727 1 Zn py
Vector 93 Occ=0.000000D+00 E= 4.907197D+00
MO Center= -7.5D-01, 3.0D-14, 1.8D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.540648 1 Zn fxyz 84 -2.481752 1 Zn fxyz
73 0.479442 1 Zn fxyy 75 -0.478907 1 Zn fxzz
83 -0.262293 1 Zn fxyy 85 0.261494 1 Zn fxzz
64 0.236722 1 Zn fxyz 155 0.080322 2 S dyz
149 -0.043020 2 S dyz
Vector 94 Occ=0.000000D+00 E= 4.907207D+00
MO Center= -7.5D-01, 3.3D-14, 1.3D-14, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.271413 1 Zn fxyy 75 -2.269235 1 Zn fxzz
83 -1.242491 1 Zn fxyy 85 1.239233 1 Zn fxzz
74 -0.958348 1 Zn fxyz 84 0.523803 1 Zn fxyz
63 0.118400 1 Zn fxyy 65 -0.118325 1 Zn fxzz
64 -0.049963 1 Zn fxyz 156 -0.043726 2 S dzz
Vector 95 Occ=0.000000D+00 E= 4.975460D+00
MO Center= -7.3D-01, 8.9D-15, 6.0D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.958904 1 Zn fxxy 81 -1.707542 1 Zn fxxy
76 -0.749101 1 Zn fyyy 78 -0.751304 1 Zn fyzz
86 0.488340 1 Zn fyyy 88 0.489490 1 Zn fyzz
152 -0.306327 2 S dxy 61 0.155930 1 Zn fxxy
140 0.139706 2 S py 49 -0.122739 1 Zn dxy
Vector 96 Occ=0.000000D+00 E= 4.975677D+00
MO Center= -7.3D-01, -2.2D-16, 2.1D-14, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.958207 1 Zn fxxz 82 -1.705862 1 Zn fxxz
79 -0.751636 1 Zn fzzz 77 -0.746212 1 Zn fyyz
89 0.489814 1 Zn fzzz 87 0.486823 1 Zn fyyz
153 -0.306036 2 S dxz 62 0.155912 1 Zn fxxz
141 0.139172 2 S pz 50 -0.123092 1 Zn dxz
Vector 97 Occ=0.000000D+00 E= 5.186213D+00
MO Center= -6.7D-01, 4.4D-15, 3.5D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.720344 1 Zn fxyy 75 1.723187 1 Zn fxzz
83 -1.609579 1 Zn fxyy 85 -1.611125 1 Zn fxzz
48 1.407768 1 Zn dxx 70 -1.402754 1 Zn fxxx
125 -1.261795 2 S s 139 0.920464 2 S px
15 0.781675 1 Zn px 80 0.762253 1 Zn fxxx
Vector 98 Occ=0.000000D+00 E= 6.212828D+00
MO Center= -7.5D-01, -4.5D-14, -4.6D-14, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.238034 1 Zn dyz 40 -3.841370 1 Zn dyz
109 -3.381905 1 Zn gxxyz 116 -3.385276 1 Zn gyyyz
118 -3.384434 1 Zn gyzzz 46 1.616717 1 Zn dyz
52 -1.316610 1 Zn dyz 58 0.388819 1 Zn dyz
35 -0.140931 1 Zn dzz 33 0.140125 1 Zn dyy
Vector 99 Occ=0.000000D+00 E= 6.212883D+00
MO Center= -7.5D-01, -6.2D-14, -6.0D-14, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.614094 1 Zn dyy 35 -2.623989 1 Zn dzz
41 1.929823 1 Zn dzz 39 -1.911608 1 Zn dyy
110 1.709786 1 Zn gxxzz 119 1.700556 1 Zn gzzzz
115 -1.684286 1 Zn gyyyy 108 -1.672272 1 Zn gxxyy
47 -0.814012 1 Zn dzz 45 0.802725 1 Zn dyy
Vector 100 Occ=0.000000D+00 E= 6.240031D+00
MO Center= -7.6D-01, -3.7D-14, 2.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.364544 1 Zn dxy 37 -3.964692 1 Zn dxy
111 -3.448252 1 Zn gxyyy 113 -3.447818 1 Zn gxyzz
106 -3.407583 1 Zn gxxxy 43 1.660311 1 Zn dxy
49 -1.459850 1 Zn dxy 55 0.501565 1 Zn dxy
152 -0.093832 2 S dxy 32 0.092866 1 Zn dxz
Vector 101 Occ=0.000000D+00 E= 6.240528D+00
MO Center= -7.6D-01, 9.2D-15, -1.0D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.366760 1 Zn dxz 38 -3.967614 1 Zn dxz
112 -3.449436 1 Zn gxyyz 114 -3.449034 1 Zn gxzzz
107 -3.408132 1 Zn gxxxz 44 1.661466 1 Zn dxz
50 -1.462576 1 Zn dxz 56 0.502983 1 Zn dxz
153 -0.094485 2 S dxz 31 -0.092897 1 Zn dxy
Vector 102 Occ=0.000000D+00 E= 6.322213D+00
MO Center= -8.1D-01, -1.0D-14, -1.3D-14, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.293179 1 Zn dxx 36 -2.528489 1 Zn dxx
105 -2.081156 1 Zn gxxxx 117 1.948659 1 Zn gyyzz
33 -1.660012 1 Zn dyy 35 -1.662215 1 Zn dzz
7 1.595480 1 Zn s 132 -1.549133 2 S s
108 -1.221746 1 Zn gxxyy 39 1.213990 1 Zn dyy
Vector 103 Occ=0.000000D+00 E= 7.310829D+00
MO Center= -7.5D-01, 1.3D-17, -4.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.399644 1 Zn gxxyz 116 -1.288528 1 Zn gyyyz
94 -1.167872 1 Zn gxxyz 118 -1.171964 1 Zn gyzzz
101 0.204205 1 Zn gyyyz 103 0.185853 1 Zn gyzzz
108 0.110962 1 Zn gxxyy 110 -0.104857 1 Zn gxxzz
Vector 104 Occ=0.000000D+00 E= 7.310844D+00
MO Center= -7.5D-01, -1.4D-15, -2.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.750791 1 Zn gxxyy 110 -3.647584 1 Zn gxxzz
115 -0.640844 1 Zn gyyyy 93 -0.596800 1 Zn gxxyy
119 0.589267 1 Zn gzzzz 95 0.570883 1 Zn gxxzz
109 -0.215944 1 Zn gxxyz 100 0.099392 1 Zn gyyyy
104 -0.095597 1 Zn gzzzz 117 0.058719 1 Zn gyyzz
Vector 105 Occ=0.000000D+00 E= 7.311948D+00
MO Center= -7.5D-01, -1.3D-14, -9.7D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.957816 1 Zn gxyyz 114 -2.232484 1 Zn gxzzz
97 -1.098604 1 Zn gxyyz 113 -0.613576 1 Zn gxyzz
99 0.352325 1 Zn gxzzz 111 0.216441 1 Zn gxyyy
98 0.096849 1 Zn gxyzz 107 -0.088996 1 Zn gxxxz
96 -0.034191 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.311949D+00
MO Center= -7.5D-01, -1.3D-14, -9.0D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.824900 1 Zn gxyzz 111 -2.365164 1 Zn gxyyy
98 -1.077345 1 Zn gxyzz 112 0.630291 1 Zn gxyyz
96 0.373548 1 Zn gxyyy 114 -0.199850 1 Zn gxzzz
97 -0.099523 1 Zn gxyyz 106 0.092544 1 Zn gxxxy
99 0.031536 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.314169D+00
MO Center= -7.5D-01, -2.5D-14, -1.5D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.993335 1 Zn gyyzz 119 -0.776652 1 Zn gzzzz
115 -0.755388 1 Zn gyyyy 102 -0.729951 1 Zn gyyzz
4 -0.528956 1 Zn s 48 -0.201010 1 Zn dxx
51 -0.200143 1 Zn dyy 53 -0.200379 1 Zn dzz
110 0.153062 1 Zn gxxzz 104 0.151268 1 Zn gzzzz
Vector 108 Occ=0.000000D+00 E= 7.314205D+00
MO Center= -7.5D-01, -2.5D-14, -1.5D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -3.285183 1 Zn gyzzz 116 3.240315 1 Zn gyyyz
103 0.518079 1 Zn gyzzz 101 -0.511167 1 Zn gyyyz
109 0.131752 1 Zn gxxyz
Vector 109 Occ=0.000000D+00 E= 7.316273D+00
MO Center= -7.5D-01, -1.4D-14, -8.2D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.522338 1 Zn gxxxy 113 -2.764342 1 Zn gxyzz
111 -2.520316 1 Zn gxyyy 91 -0.548230 1 Zn gxxxy
98 0.443059 1 Zn gxyzz 96 0.404438 1 Zn gxyyy
152 0.071926 2 S dxy 31 -0.069630 1 Zn dxy
37 0.060205 1 Zn dxy 107 0.055378 1 Zn gxxxz
Vector 110 Occ=0.000000D+00 E= 7.317327D+00
MO Center= -7.5D-01, -1.4D-15, -9.7D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.522427 1 Zn gxxxz 114 -2.639994 1 Zn gxzzz
112 -2.405626 1 Zn gxyyz 92 -0.548291 1 Zn gxxxz
99 0.423320 1 Zn gxzzz 97 0.386229 1 Zn gxyyz
153 0.071755 2 S dxz 32 -0.069617 1 Zn dxz
38 0.060255 1 Zn dxz 106 -0.055409 1 Zn gxxxy
Vector 111 Occ=0.000000D+00 E= 7.342028D+00
MO Center= -7.5D-01, -5.9D-15, -5.2D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.248978 1 Zn gxxzz 108 3.109012 1 Zn gxxyy
105 -1.226308 1 Zn gxxxx 117 -0.833169 1 Zn gyyzz
95 -0.547637 1 Zn gxxzz 93 -0.525403 1 Zn gxxyy
119 -0.433842 1 Zn gzzzz 115 -0.410051 1 Zn gyyyy
48 -0.361091 1 Zn dxx 3 0.357915 1 Zn s
Vector 112 Occ=0.000000D+00 E= 8.058190D+00
MO Center= -7.8D-01, 1.2D-13, 7.5D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.668671 1 Zn s 3 26.536231 1 Zn s
6 -24.012500 1 Zn s 48 19.556808 1 Zn dxx
51 19.400638 1 Zn dyy 53 19.405171 1 Zn dzz
108 -17.262048 1 Zn gxxyy 110 -17.253135 1 Zn gxxzz
117 -17.256954 1 Zn gyyzz 39 -11.729032 1 Zn dyy
Vector 113 Occ=0.000000D+00 E= 1.229312D+01
MO Center= 1.4D+00, -3.4D-16, 4.9D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.036967 2 S s 125 3.341535 2 S s
122 -3.192515 2 S s 145 -2.352685 2 S dxx
148 -2.352276 2 S dyy 150 -2.344777 2 S dzz
123 1.840820 2 S s 154 -1.662339 2 S dyy
156 -1.665565 2 S dzz 151 -1.629335 2 S dxx
Vector 114 Occ=0.000000D+00 E= 1.573844D+01
MO Center= -7.8D-01, 3.5D-13, 3.6D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.458525 1 Zn pz 23 12.292089 1 Zn pz
72 -9.998815 1 Zn fxxz 77 -9.976349 1 Zn fyyz
79 -9.977331 1 Zn fzzz 17 7.459981 1 Zn pz
82 -6.536570 1 Zn fxxz 87 -6.544804 1 Zn fyyz
89 -6.544451 1 Zn fzzz 20 5.177574 1 Zn pz
Vector 115 Occ=0.000000D+00 E= 1.573848D+01
MO Center= -7.8D-01, 5.2D-13, 2.2D-13, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 14.448856 1 Zn py 22 12.283994 1 Zn py
71 -9.991656 1 Zn fxxy 76 -9.970410 1 Zn fyyy
78 -9.971508 1 Zn fyzz 16 7.454949 1 Zn py
81 -6.532230 1 Zn fxxy 86 -6.540188 1 Zn fyyy
88 -6.539794 1 Zn fyzz 19 5.174121 1 Zn py
Vector 116 Occ=0.000000D+00 E= 1.578884D+01
MO Center= -7.5D-01, -3.1D-13, -2.1D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.843255 1 Zn gxxyz 116 2.842933 1 Zn gyyyz
118 2.842616 1 Zn gyzzz 40 2.636582 1 Zn dyz
94 -1.889161 1 Zn gxxyz 101 -1.887089 1 Zn gyyyz
103 -1.886671 1 Zn gyzzz 34 -1.330392 1 Zn dyz
52 0.652711 1 Zn dyz 46 0.319760 1 Zn dyz
Vector 117 Occ=0.000000D+00 E= 1.578884D+01
MO Center= -7.5D-01, -2.7D-13, -2.2D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.442130 1 Zn gxxzz 119 -1.428495 1 Zn gzzzz
115 1.413922 1 Zn gyyyy 108 1.400773 1 Zn gxxyy
39 1.317825 1 Zn dyy 41 -1.318408 1 Zn dzz
93 -0.947287 1 Zn gxxyy 100 -0.946689 1 Zn gyyyy
95 0.941625 1 Zn gxxzz 104 0.939927 1 Zn gzzzz
Vector 118 Occ=0.000000D+00 E= 1.580446D+01
MO Center= -7.1D-01, 1.2D-11, 7.0D-12, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 14.327011 1 Zn px 21 12.230769 1 Zn px
73 -10.041129 1 Zn fxyy 75 -10.043097 1 Zn fxzz
70 -9.854701 1 Zn fxxx 15 7.365320 1 Zn px
80 -6.441018 1 Zn fxxx 83 -6.406571 1 Zn fxyy
85 -6.405875 1 Zn fxzz 18 5.039912 1 Zn px
Vector 119 Occ=0.000000D+00 E= 1.580677D+01
MO Center= -7.1D-01, 8.4D-14, -6.8D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.908956 1 Zn gxxxz 112 2.907853 1 Zn gxyyz
114 2.907538 1 Zn gxzzz 38 2.737220 1 Zn dxz
92 -1.912211 1 Zn gxxxz 97 -1.917793 1 Zn gxyyz
99 -1.917346 1 Zn gxzzz 32 -1.411091 1 Zn dxz
14 -1.020104 1 Zn pz 23 -0.871562 1 Zn pz
Vector 120 Occ=0.000000D+00 E= 1.580704D+01
MO Center= -7.1D-01, -1.2D-11, -1.4D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.906347 1 Zn gxxxy 111 2.905287 1 Zn gxyyy
113 2.904977 1 Zn gxyzz 37 2.735333 1 Zn dxy
91 -1.911204 1 Zn gxxxy 96 -1.916538 1 Zn gxyyy
98 -1.916101 1 Zn gxyzz 31 -1.409370 1 Zn dxy
13 -1.145511 1 Zn py 22 -0.978252 1 Zn py
Vector 121 Occ=0.000000D+00 E= 1.585754D+01
MO Center= -7.2D-01, 2.2D-15, 1.2D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.794102 1 Zn gxxxx 36 1.672240 1 Zn dxx
117 -1.500208 1 Zn gyyzz 102 1.124050 1 Zn gyyzz
90 -1.084994 1 Zn gxxxx 108 1.047092 1 Zn gxxyy
110 1.041302 1 Zn gxxzz 30 -0.988183 1 Zn dxx
41 -0.805665 1 Zn dzz 39 -0.800549 1 Zn dyy
Vector 122 Occ=0.000000D+00 E= 1.593338D+01
MO Center= -7.5D-01, -5.9D-15, -2.1D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.611287 1 Zn fyyz 77 -1.498208 1 Zn fyyz
69 -0.865560 1 Zn fzzz 87 0.601275 1 Zn fyyz
79 0.488031 1 Zn fzzz 89 -0.205861 1 Zn fzzz
68 0.051318 1 Zn fyzz 78 -0.029381 1 Zn fyzz
Vector 123 Occ=0.000000D+00 E= 1.593338D+01
MO Center= -7.5D-01, -5.4D-15, -2.1D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.604152 1 Zn fyzz 78 -1.480845 1 Zn fyzz
66 -0.872698 1 Zn fyyy 88 0.607675 1 Zn fyzz
76 0.505397 1 Zn fyyy 86 -0.199463 1 Zn fyyy
67 -0.051234 1 Zn fyyz 77 0.029206 1 Zn fyyz
Vector 124 Occ=0.000000D+00 E= 1.593814D+01
MO Center= -7.5D-01, -1.5D-14, -9.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.030818 1 Zn fxyz 74 -2.305236 1 Zn fxyz
84 0.941017 1 Zn fxyz 63 0.688865 1 Zn fxyy
65 -0.687380 1 Zn fxzz 73 -0.394895 1 Zn fxyy
75 0.392184 1 Zn fxzz 83 0.160427 1 Zn fxyy
85 -0.160865 1 Zn fxzz 116 -0.027164 1 Zn gyyyz
Vector 125 Occ=0.000000D+00 E= 1.593814D+01
MO Center= -7.5D-01, -2.5D-14, 3.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.017341 1 Zn fxyy 65 -2.013404 1 Zn fxzz
64 -1.376275 1 Zn fxyz 73 -1.156251 1 Zn fxyy
75 1.148947 1 Zn fxzz 74 0.787096 1 Zn fxyz
83 0.469883 1 Zn fxyy 85 -0.471117 1 Zn fxzz
84 -0.321300 1 Zn fxyz 108 -0.046143 1 Zn gxxyy
Vector 126 Occ=0.000000D+00 E= 1.596338D+01
MO Center= -7.7D-01, -2.0D-13, -1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.624486 1 Zn gyyzz 108 7.522076 1 Zn gxxyy
110 7.516321 1 Zn gxxzz 6 7.056313 1 Zn s
4 -4.420852 1 Zn s 33 -4.014135 1 Zn dyy
35 -4.011155 1 Zn dzz 30 -3.955327 1 Zn dxx
115 3.815352 1 Zn gyyyy 119 3.809772 1 Zn gzzzz
Vector 127 Occ=0.000000D+00 E= 1.597442D+01
MO Center= -7.7D-01, -1.1D-14, -1.3D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.695222 1 Zn fxxy 71 -1.386140 1 Zn fxxy
81 0.785562 1 Zn fxxy 68 -0.676991 1 Zn fyzz
66 -0.657367 1 Zn fyyy 78 0.578852 1 Zn fyzz
76 0.567667 1 Zn fyyy 37 0.277277 1 Zn dxy
106 0.272490 1 Zn gxxxy 111 0.256599 1 Zn gxyyy
Vector 128 Occ=0.000000D+00 E= 1.597474D+01
MO Center= -7.7D-01, 4.6D-15, -2.0D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.695289 1 Zn fxxz 72 -1.389265 1 Zn fxxz
82 0.783371 1 Zn fxxz 69 -0.667465 1 Zn fzzz
67 -0.647327 1 Zn fyyz 79 0.570310 1 Zn fzzz
77 0.558824 1 Zn fyyz 38 0.274762 1 Zn dxz
107 0.269760 1 Zn gxxxz 112 0.253964 1 Zn gxyyz
Vector 129 Occ=0.000000D+00 E= 1.610098D+01
MO Center= -8.0D-01, 4.2D-15, 1.9D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.153074 1 Zn px 70 -2.096211 1 Zn fxxx
21 1.687001 1 Zn px 63 -1.679971 1 Zn fxyy
65 -1.686851 1 Zn fxzz 83 -1.560453 1 Zn fxyy
85 -1.562049 1 Zn fxzz 15 1.349359 1 Zn px
60 1.002679 1 Zn fxxx 18 0.912509 1 Zn px
Vector 130 Occ=0.000000D+00 E= 1.746143D+01
MO Center= 1.4D+00, 2.3D-17, -3.4D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.375456 2 S pz 128 -1.211800 2 S pz
138 -0.945872 2 S pz 141 0.586892 2 S pz
144 -0.398742 2 S pz 135 0.234150 2 S pz
72 0.100047 1 Zn fxxz 82 -0.077431 1 Zn fxxz
62 -0.070823 1 Zn fxxz 50 -0.062517 1 Zn dxz
Vector 131 Occ=0.000000D+00 E= 1.748367D+01
MO Center= 1.4D+00, -1.1D-15, 1.4D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.374944 2 S py 127 -1.212110 2 S py
137 -0.946670 2 S py 140 0.587626 2 S py
143 -0.399294 2 S py 134 0.234686 2 S py
71 0.098756 1 Zn fxxy 81 -0.077508 1 Zn fxxy
61 -0.069786 1 Zn fxxy 49 -0.062261 1 Zn dxy
Vector 132 Occ=0.000000D+00 E= 1.766624D+01
MO Center= 1.4D+00, 1.4D-16, -1.1D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.398674 2 S px 126 -1.213497 2 S px
136 -1.072411 2 S px 139 0.923984 2 S px
12 0.814666 1 Zn px 15 0.611150 1 Zn px
21 0.563293 1 Zn px 70 -0.549942 1 Zn fxxx
83 -0.488315 1 Zn fxyy 85 -0.488148 1 Zn fxzz
Vector 133 Occ=0.000000D+00 E= 1.963589D+01
MO Center= -7.5D-01, 1.5D-15, -9.3D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.998777 1 Zn gyyyz 94 -3.364026 1 Zn gxxyz
103 -2.877543 1 Zn gyzzz 116 -2.165120 1 Zn gyyyz
109 1.820861 1 Zn gxxyz 118 1.557946 1 Zn gyzzz
102 -1.094585 1 Zn gyyzz 117 0.589913 1 Zn gyyzz
93 -0.425615 1 Zn gxxyy 95 0.406597 1 Zn gxxzz
Vector 134 Occ=0.000000D+00 E= 1.963589D+01
MO Center= -7.5D-01, 2.8D-15, -9.2D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.148308 1 Zn gyyzz 117 -2.774514 1 Zn gyyzz
93 1.720799 1 Zn gxxyy 95 -1.652472 1 Zn gxxzz
100 -1.143207 1 Zn gyyyy 108 -0.918373 1 Zn gxxyy
110 0.907489 1 Zn gxxzz 101 0.869943 1 Zn gyyyz
94 -0.825137 1 Zn gxxyz 115 0.625472 1 Zn gyyyy
Vector 135 Occ=0.000000D+00 E= 1.963597D+01
MO Center= -7.5D-01, 6.3D-15, 9.1D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.941260 1 Zn gxyzz 113 -4.299054 1 Zn gxyzz
96 -2.858742 1 Zn gxyyy 111 1.547244 1 Zn gxyyy
97 -0.569023 1 Zn gxyyz 112 0.308016 1 Zn gxyyz
91 0.212244 1 Zn gxxxy 99 0.181990 1 Zn gxzzz
106 -0.115382 1 Zn gxxxy 114 -0.098525 1 Zn gxzzz
Vector 136 Occ=0.000000D+00 E= 1.963597D+01
MO Center= -7.5D-01, 7.8D-15, 8.8D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.242321 1 Zn gxyyz 112 -4.461537 1 Zn gxyyz
99 -2.560924 1 Zn gxzzz 114 1.386517 1 Zn gxzzz
98 0.557815 1 Zn gxyzz 113 -0.301967 1 Zn gxyzz
96 -0.193338 1 Zn gxyyy 92 -0.187060 1 Zn gxxxz
111 0.104649 1 Zn gxyyy 107 0.101692 1 Zn gxxxz
Vector 137 Occ=0.000000D+00 E= 1.963630D+01
MO Center= -7.5D-01, -2.2D-14, -4.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.909747 1 Zn gxxyy 95 -3.755841 1 Zn gxxzz
102 -2.212655 1 Zn gyyzz 94 2.162373 1 Zn gxxyz
108 -2.122305 1 Zn gxxyy 110 2.026534 1 Zn gxxzz
117 1.191479 1 Zn gyyzz 109 -1.170340 1 Zn gxxyz
104 0.993906 1 Zn gzzzz 103 -0.822119 1 Zn gyzzz
Vector 138 Occ=0.000000D+00 E= 1.963630D+01
MO Center= -7.5D-01, -2.2D-14, -4.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.672939 1 Zn gxxyz 109 -4.152821 1 Zn gxxyz
103 -2.734879 1 Zn gyzzz 118 1.481106 1 Zn gyzzz
93 -1.100389 1 Zn gxxyy 95 1.062174 1 Zn gxxzz
102 0.696534 1 Zn gyyzz 108 0.597491 1 Zn gxxyy
110 -0.572951 1 Zn gxxzz 117 -0.375125 1 Zn gyyzz
Vector 139 Occ=0.000000D+00 E= 1.963985D+01
MO Center= -7.5D-01, -5.7D-15, -7.4D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.096057 1 Zn gxxxy 98 -3.485065 1 Zn gxyzz
96 -2.924554 1 Zn gxyyy 106 -2.224877 1 Zn gxxxy
113 1.882265 1 Zn gxyzz 111 1.578929 1 Zn gxyyy
92 0.063666 1 Zn gxxxz 99 -0.054391 1 Zn gxzzz
107 -0.034582 1 Zn gxxxz 152 -0.029696 2 S dxy
Vector 140 Occ=0.000000D+00 E= 1.964051D+01
MO Center= -7.5D-01, -8.8D-16, -3.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.097370 1 Zn gxxxz 99 -3.189046 1 Zn gxzzz
97 -2.694970 1 Zn gxyyz 107 -2.225524 1 Zn gxxxz
114 1.722138 1 Zn gxzzz 112 1.454761 1 Zn gxyyz
98 0.064679 1 Zn gxyzz 91 -0.063709 1 Zn gxxxy
96 0.041993 1 Zn gxyyy 113 -0.034945 1 Zn gxyzz
Vector 141 Occ=0.000000D+00 E= 1.965552D+01
MO Center= -7.5D-01, -2.2D-15, -1.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.975711 1 Zn gxxzz 93 3.780837 1 Zn gxxyy
110 -2.160497 1 Zn gxxzz 108 -2.055087 1 Zn gxxyy
90 -1.304684 1 Zn gxxxx 102 -0.973513 1 Zn gyyzz
105 0.722465 1 Zn gxxxx 117 0.507699 1 Zn gyyzz
104 -0.504453 1 Zn gzzzz 100 -0.471923 1 Zn gyyyy
Vector 142 Occ=0.000000D+00 E= 3.511533D+01
MO Center= -7.5D-01, 7.7D-16, 1.0D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.995601 1 Zn pz 72 -4.025061 1 Zn fxxz
77 -4.027864 1 Zn fyyz 79 -4.027766 1 Zn fzzz
62 -3.740937 1 Zn fxxz 67 -3.739683 1 Zn fyyz
69 -3.739756 1 Zn fzzz 23 2.879720 1 Zn pz
11 1.756446 1 Zn pz 17 1.717002 1 Zn pz
Vector 143 Occ=0.000000D+00 E= 3.511542D+01
MO Center= -7.5D-01, 1.1D-15, 2.2D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.995927 1 Zn py 71 -4.025277 1 Zn fxxy
76 -4.028053 1 Zn fyyy 78 -4.027995 1 Zn fyzz
61 -3.740989 1 Zn fxxy 66 -3.739728 1 Zn fyyy
68 -3.739788 1 Zn fyzz 22 2.879977 1 Zn py
10 1.756467 1 Zn py 16 1.717131 1 Zn py
Vector 144 Occ=0.000000D+00 E= 3.520896D+01
MO Center= -7.5D-01, 7.7D-16, -1.5D-16, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.125525 1 Zn px 70 -4.134034 1 Zn fxxx
73 -4.097533 1 Zn fxyy 75 -4.097443 1 Zn fxzz
60 -3.746294 1 Zn fxxx 63 -3.758060 1 Zn fxyy
65 -3.758114 1 Zn fxzz 21 2.975027 1 Zn px
15 1.795504 1 Zn px 9 1.766700 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.170392D+01
MO Center= -7.5D-01, -5.4D-16, -2.6D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.588134 1 Zn dyz 34 -17.187055 1 Zn dyz
94 14.581350 1 Zn gxxyz 101 14.581603 1 Zn gyyyz
103 14.581628 1 Zn gyzzz 109 10.810371 1 Zn gxxyz
116 10.810442 1 Zn gyyyz 118 10.810401 1 Zn gyzzz
40 -9.543432 1 Zn dyz 52 0.301980 1 Zn dyz
Vector 146 Occ=0.000000D+00 E= 4.170394D+01
MO Center= -7.5D-01, -3.3D-16, -3.8D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.313803 1 Zn dyy 47 -11.274219 1 Zn dzz
33 -8.607380 1 Zn dyy 35 8.579587 1 Zn dzz
93 7.275558 1 Zn gxxyy 95 -7.305719 1 Zn gxxzz
100 7.303183 1 Zn gyyyy 104 -7.278361 1 Zn gzzzz
108 5.392709 1 Zn gxxyy 110 -5.417607 1 Zn gxxzz
Vector 147 Occ=0.000000D+00 E= 4.171302D+01
MO Center= -7.5D-01, -2.6D-15, -4.6D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.585220 1 Zn dxy 31 -17.217469 1 Zn dxy
91 14.582247 1 Zn gxxxy 96 14.584562 1 Zn gxyyy
98 14.584597 1 Zn gxyzz 106 10.827740 1 Zn gxxxy
111 10.825035 1 Zn gxyyy 113 10.825003 1 Zn gxyzz
37 -9.519255 1 Zn dxy 44 0.358339 1 Zn dxz
Vector 148 Occ=0.000000D+00 E= 4.171344D+01
MO Center= -7.5D-01, -1.1D-15, 2.0D-16, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.585176 1 Zn dxz 32 -17.217570 1 Zn dxz
92 14.582278 1 Zn gxxxz 97 14.584618 1 Zn gxyyz
99 14.584651 1 Zn gxzzz 107 10.827762 1 Zn gxxxz
112 10.825007 1 Zn gxyyz 114 10.824978 1 Zn gxzzz
38 -9.519229 1 Zn dxz 43 -0.358338 1 Zn dxy
Vector 149 Occ=0.000000D+00 E= 4.173538D+01
MO Center= -7.5D-01, -5.0D-16, -1.0D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.042316 1 Zn dxx 30 -9.978826 1 Zn dxx
90 8.420010 1 Zn gxxxx 102 -8.424328 1 Zn gyyzz
47 -6.543803 1 Zn dzz 45 -6.472400 1 Zn dyy
105 6.272910 1 Zn gxxxx 117 -6.273806 1 Zn gyyzz
36 -5.473106 1 Zn dxx 35 5.024571 1 Zn dzz
Vector 150 Occ=0.000000D+00 E= 4.671696D+01
MO Center= -7.6D-01, -9.6D-15, -5.4D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 28.108246 1 Zn gxxyy 110 28.107179 1 Zn gxxzz
117 28.113329 1 Zn gyyzz 30 -21.374170 1 Zn dxx
33 -21.386760 1 Zn dyy 35 -21.385130 1 Zn dzz
93 20.713345 1 Zn gxxyy 95 20.712340 1 Zn gxxzz
102 20.717130 1 Zn gyyzz 6 17.284946 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.477663D+01
MO Center= -7.5D-01, -1.7D-14, -9.1D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.879744 1 Zn s 30 -26.255453 1 Zn dxx
33 -26.236467 1 Zn dyy 35 -26.236144 1 Zn dzz
108 25.431542 1 Zn gxxyy 110 25.431333 1 Zn gxxzz
117 25.423868 1 Zn gyyzz 3 20.814294 1 Zn s
6 20.069610 1 Zn s 5 -15.676616 1 Zn s
Vector 152 Occ=0.000000D+00 E= 1.947634D+02
MO Center= 1.4D+00, -6.7D-18, 4.5D-18, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.948932 2 S s 122 -1.733959 2 S s
120 -1.553652 2 S s 124 1.171168 2 S s
123 0.862986 2 S s 125 0.799513 2 S s
145 -0.577922 2 S dxx 148 -0.576651 2 S dyy
150 -0.576554 2 S dzz 154 -0.391165 2 S dyy
Task times cpu: 822.4s wall: 852.8s
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-131715.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 23 is plotted
max element 0.249541381562674
Task times cpu: 0.7s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-131715.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
max element 0.257106284187619
Task times cpu: 0.7s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-131715.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 22 is plotted
max element 0.243414463316698
Task times cpu: 0.7s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-131715.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 23 is plotted
max element 0.213779758535051
Task times cpu: 0.7s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.15e+04 1.15e+04 6.09e+05 3.54e+04 4.72e+04 2086 0 1.32e+04
number of processes/call -1.12e+13 6.44e+12 7.17e+13 0.00e+00 0.00e+00
bytes total: 2.09e+09 3.64e+08 4.48e+08 0.00e+00 0.00e+00 1.06e+05
bytes remote: 1.16e+09 1.29e+08 2.87e+08 -1.76e+03 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2771000 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 67, address 0x10d22528:
type of elements: double precision
number of elements: 196
address of client space: 0x10d22580
index for client space: 8290361
total number of bytes: 1664
heap block 'bqdata c', handle 66, address 0x10d21258:
type of elements: double precision
number of elements: 588
address of client space: 0x10d212c0
index for client space: 8289761
total number of bytes: 4816
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 25 57
current total bytes 6480 0
maximum total bytes 115928 110203432
maximum total K-bytes 116 110204
maximum total M-bytes 1 111
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: 2906.0s wall: 3020.8s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME