Results from an EMSL Arrows Calculation
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EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=79853
bylaska@archive.emsl.pnl.gov:chemdb2/54/10/nwchemarrows-2024-4-15-17-6-183853.out-101716-2024-4-15-11:56:13
argument 1 = /people/bylaska/Work/SNWC/tifany-105973-perm/tifany-105973.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-105973-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-105973-perm
######################### START NWCHEM INPUT DECK - NWJOB 295181 ########################
#
# queue_nwchem_JobId: 5efcc1ac49db98f16040d32d
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-105973.nw
#nwchem_output tifany-105973.out00
#nwchem_done tifany-105973.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-105973-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 105973 ########################
#
# NWChemJobId: 5efb756649db983dd5759836
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Jun 30 10:24:47 2020
# - adding tag osmiles:[Cs+][N]:osmiles to input deck.
#
# - pubchem_synonyms = ['Aminocesium', 'Cs N H2']
#
# - queue_number = 105973
# - mformula = Cs1N1
# - name = [Cs+][N]
# - smiles = [Cs+][N]
# - csmiles = [N][Cs+]
# - InChI = InChI=1S/Cs.N/q+1;
# - InChIKey = YULBEQCPGMWDGO-UHFFFAOYSA-N
# - pubchem_cid = 15682805
# - pubchem_smiles = [NH2-].[Cs+]
# - pubchem_iupac = cesium;azanide
# - pubchem_synonym0 = Aminocesium
# - 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
#
#
#
#
#
#
#
# N.. ________________________ Cs
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2"
#
#vtag= osmiles:[Cs+][N]:osmiles
echo
start dft-m06-2x-105973
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Cs 1.11962 0.04969 -0.05652
N 4.16208 0.04969 -0.05652
end
basis "ao basis" cartesian print
Cs library Def2-TZVP
N library "6-311++G(2d,2p)"
end
ecp
Cs library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 2
xc m06-2x
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.126000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-105973.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
31
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-105973.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
32
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-105973.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
30
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-m06-2x-105973.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
31
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 105973 ########################
# queue_name: nwchem :queue_name
# label:tifany-105973.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-105973 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-105973:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 295181 ########################
================================================================================
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 = node479.local
program = /scratch/nwchem
date = Wed Jul 1 10:21:18 2020
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-105973-perm/tifany-105973.nw
prefix = dft-m06-2x-105973.
data base = /people/bylaska/Work/SNWC/tifany-105973-perm/dft-m06-2x-105973.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-105973-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-105973-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 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 Cs 55.0000 -0.34350355 0.00000000 0.00000000
2 N 7.0000 2.69895645 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 66.9633260141
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 3.04246
XYZ format geometry
-------------------
2
geometry
Cs -0.34350355 0.00000000 0.00000000
N 2.69895645 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Cs | 5.74942 | 3.04246
------------------------------------------------------------------------------
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)
-----
Cs (Caesium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.87781134E+00 0.128600
1 S 4.36315383E+00 -0.346326
1 S 1.80484752E+00 0.699306
2 S 3.74852371E-01 1.000000
3 S 1.63848588E-01 1.000000
4 S 2.72304620E-02 1.000000
5 S 1.19915332E-02 1.000000
6 P 4.27518562E+00 0.045723
6 P 1.96566634E+00 -0.250200
6 P 4.76891952E-01 0.556609
6 P 2.15297496E-01 0.582186
7 P 9.14508503E-02 1.000000
8 P 1.75920785E-02 1.000000
9 D 2.79414715E-01 0.150407
10 D 6.24198097E-02 0.361509
11 D 1.59878702E-02 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
ECP "ecp basis" -> "" (cartesian)
-----
Cs (Caesium) Replaces 46 electrons
-------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 3.123269 -28.884309
2 U-s Both 2.00 4.079750 84.547730
2 U-s Both 2.00 2.417406 16.654173
2 U-s Both 2.00 3.123269 28.884309
3 U-p Both 2.00 5.514080 157.049059
3 U-p Both 2.00 2.160316 26.423307
3 U-p Both 2.00 3.123269 28.884309
4 U-d Both 2.00 1.807410 13.172753
4 U-d Both 2.00 0.858182 3.342833
4 U-d Both 2.00 3.123269 28.884309
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 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 Cs 55.0000 -0.34350355 0.00000000 0.00000000
2 N 7.0000 2.69895645 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 66.9633260141
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=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -76.91564082
Renormalizing density from 16.00 to 15
Non-variational initial energy
------------------------------
Total energy = -70.968362
1-e energy = -120.432669
2-e energy = 38.506672
HOMO = -0.601450
LUMO = -0.601450
Time after variat. SCF: 4.9
Time prior to 1st pass: 4.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4013130383 -8.54D+01 1.02D-02 5.28D-02 5.6
1.21D-02 5.62D-02
d= 0,ls=0.0,diis 2 -74.4141856907 -1.29D-02 2.29D-03 5.85D-03 6.3
3.07D-03 2.92D-03
d= 0,ls=0.0,diis 3 -74.4160032267 -1.82D-03 3.93D-04 3.46D-04 6.9
4.69D-04 5.02D-04
d= 0,ls=0.0,diis 4 -74.4162243719 -2.21D-04 6.93D-05 6.31D-06 7.5
1.67D-04 5.89D-06
d= 0,ls=0.0,diis 5 -74.4162318541 -7.48D-06 3.14D-05 5.06D-07 8.2
2.96D-05 5.26D-07
d= 0,ls=0.0,diis 6 -74.4162327207 -8.67D-07 1.07D-05 1.07D-07 8.8
9.32D-06 6.75D-08
d= 0,ls=0.0,diis 7 -74.4162330226 -3.02D-07 9.43D-06 8.01D-08 9.4
3.16D-06 1.02D-08
Total DFT energy = -74.416233022633
One electron energy = -125.835607313599
Coulomb energy = 50.132927117197
Exchange-Corr. energy = -9.671187992176
Nuclear repulsion energy = 10.957635165945
Numeric. integr. density = 14.999999872092
Total iterative time = 4.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.506921D+01
MO Center= 2.7D+00, -9.3D-15, -1.0D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560269 2 N s 34 0.457588 2 N s
42 0.030987 2 N s 38 0.027289 2 N s
Vector 2 Occ=1.000000D+00 E=-1.315029D+00
MO Center= -3.4D-01, 4.2D-12, 3.1D-12, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.818507 1 Cs s 3 0.575711 1 Cs s
1 -0.513585 1 Cs s 5 0.249762 1 Cs s
4 -0.185920 1 Cs s 27 -0.057393 1 Cs dxx
30 -0.057334 1 Cs dyy 32 -0.057315 1 Cs dzz
15 -0.047428 1 Cs dxx 18 -0.044459 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.048712D+00
MO Center= 2.7D+00, -9.1D-12, -3.0D-12, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.637263 2 N s 42 0.399849 2 N s
34 -0.205773 2 N s 33 -0.129885 2 N s
2 -0.046419 1 Cs s 6 0.035410 1 Cs px
61 0.033008 2 N dzz 59 0.028890 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.684146D-01
MO Center= -3.4D-01, 9.6D-13, 9.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781505 1 Cs py 8 -0.456971 1 Cs pz
10 0.112495 1 Cs py 11 -0.065779 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.680936D-01
MO Center= -3.4D-01, -1.4D-12, -4.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781478 1 Cs pz 7 0.456955 1 Cs py
11 0.111810 1 Cs pz 10 0.065379 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.668617D-01
MO Center= -2.7D-01, 5.8D-12, 4.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.893226 1 Cs px 9 0.131811 1 Cs px
38 -0.063853 2 N s 39 -0.049838 2 N px
43 -0.039104 2 N px 42 -0.036156 2 N s
35 -0.033097 2 N px
Vector 7 Occ=1.000000D+00 E=-6.057676D-01
MO Center= 2.7D+00, 5.4D-12, 1.0D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406249 2 N pz 45 0.349754 2 N pz
37 0.275535 2 N pz 40 0.237956 2 N py
44 0.204682 2 N py 36 0.161481 2 N py
8 -0.041762 1 Cs pz
Vector 8 Occ=1.000000D+00 E=-5.510646D-01
MO Center= 2.6D+00, -1.3D-11, -1.5D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.449474 2 N px 43 0.426124 2 N px
35 0.307307 2 N px 6 0.187610 1 Cs px
5 0.172722 1 Cs s 4 -0.129976 1 Cs s
2 0.099527 1 Cs s 42 -0.072597 2 N s
38 0.062877 2 N s 30 -0.040818 1 Cs dyy
Vector 9 Occ=0.000000D+00 E=-3.262940D-01
MO Center= 2.7D+00, 7.4D-13, -2.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.366772 2 N py 44 0.368202 2 N py
36 0.237907 2 N py 41 -0.214731 2 N pz
45 -0.215753 2 N pz 37 -0.139204 2 N pz
48 0.098137 2 N py 22 0.063621 1 Cs dxy
49 -0.057512 2 N pz 16 0.045097 1 Cs dxy
Vector 10 Occ=0.000000D+00 E=-1.720138D-01
MO Center= -4.6D-01, -2.2D-10, -2.5D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.290184 1 Cs s 5 -0.542785 1 Cs s
3 -0.399498 1 Cs s 2 -0.334836 1 Cs s
1 0.186438 1 Cs s 27 0.156546 1 Cs dxx
32 0.152163 1 Cs dzz 30 0.149811 1 Cs dyy
42 -0.127797 2 N s 24 0.122794 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.146729D-01
MO Center= -1.1D+00, -1.3D-09, -1.9D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.763869 1 Cs px 21 -0.602002 1 Cs dxx
46 0.406090 2 N s 3 -0.361257 1 Cs s
42 -0.316268 2 N s 47 -0.295900 2 N px
25 -0.265706 1 Cs dyz 5 0.251602 1 Cs s
6 -0.205643 1 Cs px 2 0.170757 1 Cs s
Vector 12 Occ=0.000000D+00 E=-1.132562D-01
MO Center= -3.4D-01, -3.3D-09, -2.9D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.532289 1 Cs dyy 26 -0.534509 1 Cs dzz
25 0.477386 1 Cs dyz 20 -0.259063 1 Cs dzz
18 0.253325 1 Cs dyy 19 0.229110 1 Cs dyz
30 0.220438 1 Cs dyy 32 -0.214468 1 Cs dzz
31 0.194814 1 Cs dyz
Vector 13 Occ=0.000000D+00 E=-1.131162D-01
MO Center= -3.9D-01, -8.0D-09, -1.1D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.034994 1 Cs dyz 19 0.497373 1 Cs dyz
31 0.422392 1 Cs dyz 26 0.238467 1 Cs dzz
5 0.216317 1 Cs s 24 -0.216101 1 Cs dyy
12 0.203338 1 Cs px 21 -0.164547 1 Cs dxx
20 0.136654 1 Cs dzz 30 -0.123455 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.119734D-01
MO Center= 2.6D-01, 8.3D-09, 9.9D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.832396 1 Cs pz 13 0.488603 1 Cs py
8 -0.207768 1 Cs pz 29 0.164990 1 Cs dxz
7 -0.121975 1 Cs py 28 0.096965 1 Cs dxy
23 0.079697 1 Cs dxz 45 -0.061847 2 N pz
17 0.052578 1 Cs dxz 22 0.047465 1 Cs dxy
Vector 15 Occ=0.000000D+00 E=-1.104640D-01
MO Center= -3.8D-01, 2.3D-09, 2.9D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.830582 1 Cs py 14 -0.487614 1 Cs pz
7 -0.214124 1 Cs py 22 -0.153133 1 Cs dxy
8 0.125694 1 Cs pz 23 0.090548 1 Cs dxz
44 -0.066980 2 N py 16 -0.063113 1 Cs dxy
48 0.054489 2 N py 10 0.052463 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.080345D-01
MO Center= -8.0D-01, 3.7D-10, 7.0D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006112 1 Cs dxz 22 0.598619 1 Cs dxy
17 0.480146 1 Cs dxz 29 0.455550 1 Cs dxz
16 0.285588 1 Cs dxy 28 0.270780 1 Cs dxy
14 -0.109239 1 Cs pz 45 -0.066682 2 N pz
13 -0.063962 1 Cs py 41 -0.056327 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.071825D-01
MO Center= -1.8D-01, 5.9D-11, 1.7D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.021704 1 Cs dxy 23 -0.607610 1 Cs dxz
16 0.478318 1 Cs dxy 28 0.448465 1 Cs dxy
17 -0.284552 1 Cs dxz 29 -0.267037 1 Cs dxz
44 -0.123240 2 N py 13 0.092471 1 Cs py
40 -0.092252 2 N py 45 0.072880 2 N pz
Vector 18 Occ=0.000000D+00 E=-8.935877D-02
MO Center= 1.6D+00, 3.6D-10, 4.4D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.414332 1 Cs s 4 -2.409679 1 Cs s
30 -0.863186 1 Cs dyy 32 -0.853246 1 Cs dzz
21 0.710308 1 Cs dxx 12 0.585475 1 Cs px
3 0.524322 1 Cs s 42 -0.411130 2 N s
46 -0.230016 2 N s 18 -0.189480 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.194229D-02
MO Center= -1.1D+00, 4.8D-10, 5.2D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.422313 1 Cs s 4 -16.503517 1 Cs s
3 5.431284 1 Cs s 27 -3.871131 1 Cs dxx
30 -3.479910 1 Cs dyy 32 -3.456708 1 Cs dzz
2 -1.755180 1 Cs s 24 1.450516 1 Cs dyy
26 1.428374 1 Cs dzz 21 1.212597 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.558459D-02
MO Center= -4.3D-01, 1.1D-10, 1.4D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.504388 1 Cs dxz 28 0.882421 1 Cs dxy
23 -0.844481 1 Cs dxz 22 -0.495337 1 Cs dxy
17 -0.393707 1 Cs dxz 16 -0.230916 1 Cs dxy
49 0.098659 2 N pz 14 -0.083782 1 Cs pz
48 0.057909 2 N py 13 -0.049107 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.463903D-02
MO Center= -3.7D-01, -1.2D-10, -5.9D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.502092 1 Cs dxy 29 -0.881085 1 Cs dxz
22 -0.833645 1 Cs dxy 23 0.488976 1 Cs dxz
16 -0.384029 1 Cs dxy 17 0.225271 1 Cs dxz
48 0.122998 2 N py 13 -0.081325 1 Cs py
49 -0.072091 2 N pz 14 0.047727 1 Cs pz
Vector 22 Occ=0.000000D+00 E=-4.042432D-02
MO Center= -3.4D-01, 2.0D-10, 2.9D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.849280 1 Cs dyz 32 -0.811563 1 Cs dzz
30 0.793158 1 Cs dyy 25 -0.417042 1 Cs dyz
26 0.397938 1 Cs dzz 24 -0.389420 1 Cs dyy
19 -0.211729 1 Cs dyz 18 -0.201489 1 Cs dyy
20 0.198401 1 Cs dzz 5 0.040205 1 Cs s
Vector 23 Occ=0.000000D+00 E=-4.007519D-02
MO Center= -3.5D-01, 1.5D-10, -1.4D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.796398 1 Cs s 4 -1.628438 1 Cs s
31 -1.598941 1 Cs dyz 32 -0.834508 1 Cs dzz
25 0.781976 1 Cs dyz 3 0.576509 1 Cs s
19 0.397530 1 Cs dyz 26 0.390375 1 Cs dzz
27 -0.303351 1 Cs dxx 2 -0.213766 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.498545D-02
MO Center= -1.5D+00, 1.3D-11, -2.3D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.517689 1 Cs s 5 -3.380155 1 Cs s
3 -1.497517 1 Cs s 30 1.180911 1 Cs dyy
32 1.106197 1 Cs dzz 24 -0.719650 1 Cs dyy
26 -0.684410 1 Cs dzz 2 0.581545 1 Cs s
15 0.515327 1 Cs dxx 21 0.429525 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 4.700139D-03
MO Center= -4.2D-01, 8.4D-11, 3.8D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.409277 1 Cs s 4 75.308134 1 Cs s
3 -30.164914 1 Cs s 27 18.075639 1 Cs dxx
30 17.978322 1 Cs dyy 32 17.972398 1 Cs dzz
2 12.134718 1 Cs s 21 -8.205941 1 Cs dxx
24 -7.928458 1 Cs dyy 26 -7.927275 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.206712D-02
MO Center= 1.5D+00, -7.5D-10, -9.1D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 43.469126 1 Cs s 4 -36.069213 1 Cs s
3 10.544447 1 Cs s 30 -9.794729 1 Cs dyy
32 -9.788873 1 Cs dzz 27 -9.717177 1 Cs dxx
2 -4.166911 1 Cs s 24 2.732014 1 Cs dyy
26 2.732817 1 Cs dzz 46 2.561364 2 N s
Vector 27 Occ=0.000000D+00 E= 3.777974D-02
MO Center= 2.4D+00, -1.5D-10, 2.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.435612 2 N py 49 -0.827219 2 N pz
28 -0.781142 1 Cs dxy 13 -0.541565 1 Cs py
22 -0.515431 1 Cs dxy 44 -0.462976 2 N py
29 0.450255 1 Cs dxz 14 0.311936 1 Cs pz
23 0.296630 1 Cs dxz 45 0.267471 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.131375D-02
MO Center= 2.4D+00, -2.7D-10, -5.4D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.420394 2 N pz 48 0.818027 2 N py
29 -0.746391 1 Cs dxz 14 -0.543175 1 Cs pz
23 -0.540142 1 Cs dxz 28 -0.429717 1 Cs dxy
45 -0.400741 2 N pz 13 -0.312947 1 Cs py
22 -0.311443 1 Cs dxy 44 -0.230079 2 N py
Vector 29 Occ=0.000000D+00 E= 4.270656D-02
MO Center= 9.0D-01, 1.2D-09, 1.1D-09, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 86.789934 1 Cs s 4 -65.331777 1 Cs s
30 -20.232666 1 Cs dyy 32 -20.237550 1 Cs dzz
27 -19.389645 1 Cs dxx 3 16.980278 1 Cs s
2 -6.235286 1 Cs s 21 4.464454 1 Cs dxx
24 4.142952 1 Cs dyy 26 4.143265 1 Cs dzz
Vector 30 Occ=0.000000D+00 E= 5.491984D-02
MO Center= 1.6D+00, 3.7D-10, 5.1D-10, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.657286 1 Cs s 4 -75.806913 1 Cs s
3 22.580356 1 Cs s 27 -22.489463 1 Cs dxx
30 -21.760033 1 Cs dyy 32 -21.754257 1 Cs dzz
2 -8.511008 1 Cs s 24 5.635000 1 Cs dyy
26 5.633071 1 Cs dzz 21 5.446547 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.455196D-01
MO Center= -3.5D-01, 1.0D-10, 6.9D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.386153 1 Cs py 7 -0.932540 1 Cs py
11 -0.809974 1 Cs pz 8 0.544912 1 Cs pz
13 -0.445306 1 Cs py 48 -0.271525 2 N py
14 0.260207 1 Cs pz 28 0.200945 1 Cs dxy
49 0.158675 2 N pz 29 -0.117437 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.466239D-01
MO Center= -3.4D-01, 1.6D-10, 2.5D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.384393 1 Cs pz 8 -0.930583 1 Cs pz
10 0.808945 1 Cs py 7 -0.543771 1 Cs py
14 -0.433411 1 Cs pz 49 -0.293950 2 N pz
13 -0.253257 1 Cs py 29 0.215128 1 Cs dxz
48 -0.171744 2 N py 28 0.125686 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.892830D-01
MO Center= -3.9D-01, -6.7D-11, -5.4D-11, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.569992 1 Cs s 4 -2.179166 1 Cs s
42 1.764375 2 N s 3 1.213368 1 Cs s
32 -1.026409 1 Cs dzz 30 -1.018475 1 Cs dyy
21 -0.858780 1 Cs dxx 46 -0.819897 2 N s
15 0.760135 1 Cs dxx 20 -0.668728 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.093917D-01
MO Center= -3.4D-01, -5.5D-12, 1.1D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.391401 1 Cs dyz 25 -1.247400 1 Cs dyz
18 0.556813 1 Cs dyy 20 -0.550260 1 Cs dzz
31 0.510181 1 Cs dyz 26 0.503399 1 Cs dzz
24 -0.489136 1 Cs dyy 30 0.221568 1 Cs dyy
32 -0.184147 1 Cs dzz 5 -0.087507 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.094065D-01
MO Center= -3.4D-01, 2.6D-12, -1.2D-11, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.106362 1 Cs dyz 25 -0.991991 1 Cs dyz
20 0.703784 1 Cs dzz 18 -0.687460 1 Cs dyy
24 0.641175 1 Cs dyy 26 -0.606294 1 Cs dzz
31 0.405980 1 Cs dyz 32 0.301687 1 Cs dzz
5 -0.217500 1 Cs s 30 -0.208562 1 Cs dyy
Vector 36 Occ=0.000000D+00 E= 2.156638D-01
MO Center= -3.8D-01, -5.2D-11, 5.2D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.543476 1 Cs dxy 22 -1.507775 1 Cs dxy
17 -0.902050 1 Cs dxz 23 0.881183 1 Cs dxz
28 0.451546 1 Cs dxy 29 -0.263915 1 Cs dxz
48 0.199879 2 N py 49 -0.116783 2 N pz
10 -0.104200 1 Cs py 7 0.062227 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.176704D-01
MO Center= -3.7D-01, -9.5D-11, -1.8D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.540597 1 Cs dxz 23 -1.509727 1 Cs dxz
16 0.900369 1 Cs dxy 22 -0.882330 1 Cs dxy
29 0.451293 1 Cs dxz 28 0.263728 1 Cs dxy
49 0.197305 2 N pz 11 -0.115824 1 Cs pz
48 0.115347 2 N py 8 0.070850 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.914847D-01
MO Center= -2.6D-01, 4.6D-11, 4.7D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.536904 1 Cs s 4 -33.163049 1 Cs s
3 18.509211 1 Cs s 27 -11.866016 1 Cs dxx
30 -11.863563 1 Cs dyy 32 -11.862175 1 Cs dzz
2 -9.743620 1 Cs s 15 -3.550603 1 Cs dxx
18 -3.326556 1 Cs dyy 20 -3.319020 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.462037D-01
MO Center= -9.9D-02, 1.0D-11, 1.5D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.537216 1 Cs s 4 -3.849192 1 Cs s
46 2.723032 2 N s 9 -2.686923 1 Cs px
21 -2.071661 1 Cs dxx 30 -1.611064 1 Cs dyy
32 -1.610393 1 Cs dzz 47 -1.561841 2 N px
3 1.514540 1 Cs s 27 -1.362050 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.182151D-01
MO Center= 2.5D+00, 4.0D-11, 1.6D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.392194 2 N s 4 3.317770 1 Cs s
38 -3.224657 2 N s 46 -3.230071 2 N s
5 -2.596352 1 Cs s 3 -2.117940 1 Cs s
56 -1.659379 2 N dxx 59 -1.620179 2 N dyy
61 -1.618866 2 N dzz 2 1.011322 1 Cs s
Vector 41 Occ=0.000000D+00 E= 6.372454D-01
MO Center= 2.6D+00, 7.5D-11, 1.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.498480 2 N pz 44 0.889910 2 N py
49 -0.884032 2 N pz 41 -0.732491 2 N pz
48 -0.524966 2 N py 40 -0.435210 2 N py
29 0.316826 1 Cs dxz 37 -0.223341 2 N pz
28 0.188117 1 Cs dxy 14 0.176734 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.552263D-01
MO Center= 2.6D+00, 1.2D-11, -3.4D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.476683 2 N py 45 -0.877221 2 N pz
48 -0.857701 2 N py 40 -0.769415 2 N py
49 0.509551 2 N pz 41 0.456863 2 N pz
28 0.304683 1 Cs dxy 36 -0.227240 2 N py
29 -0.181031 1 Cs dxz 13 0.170445 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.984856D-01
MO Center= 2.8D+00, 1.8D-11, 2.0D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.780664 2 N px 3 1.232262 1 Cs s
5 -0.943483 1 Cs s 39 -0.867531 2 N px
4 0.826985 1 Cs s 2 -0.755998 1 Cs s
47 -0.716362 2 N px 46 -0.586304 2 N s
18 -0.429513 1 Cs dyy 20 -0.429788 1 Cs dzz
Vector 44 Occ=0.000000D+00 E= 8.389636D-01
MO Center= 2.7D+00, -3.8D-12, -2.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.847321 2 N dyz 59 0.752266 2 N dyy
61 -0.752803 2 N dzz 25 -0.050503 1 Cs dyz
24 -0.044881 1 Cs dyy 26 0.044830 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.459985D-01
MO Center= 2.7D+00, -1.2D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.506869 2 N dyz 59 -0.430602 2 N dyy
61 0.417712 2 N dzz 25 -0.089066 1 Cs dyz
46 -0.045379 2 N s 42 0.043003 2 N s
19 0.038530 1 Cs dyz 26 -0.027837 1 Cs dzz
3 0.026842 1 Cs s 9 0.025053 1 Cs px
Vector 46 Occ=0.000000D+00 E= 8.836624D-01
MO Center= 2.7D+00, 1.0D-11, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.499266 2 N dxy 58 -0.878989 2 N dxz
22 0.297857 1 Cs dxy 48 -0.202767 2 N py
23 -0.174637 1 Cs dxz 44 0.161324 2 N py
10 0.146678 1 Cs py 49 0.118908 2 N pz
45 -0.094629 2 N pz 11 -0.085998 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 8.870787D-01
MO Center= 2.7D+00, 1.3D-11, 1.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.499979 2 N dxz 57 0.879430 2 N dxy
23 0.301361 1 Cs dxz 49 -0.200639 2 N pz
22 0.176676 1 Cs dxy 45 0.153143 2 N pz
11 0.148287 1 Cs pz 48 -0.117604 2 N py
44 0.089741 2 N py 10 0.086935 1 Cs py
Vector 48 Occ=0.000000D+00 E= 9.861538D-01
MO Center= 2.4D+00, -5.3D-12, 2.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.204096 2 N s 56 1.074526 2 N dxx
9 -1.026984 1 Cs px 5 0.698301 1 Cs s
4 -0.689524 1 Cs s 47 -0.663970 2 N px
42 -0.528598 2 N s 21 -0.509774 1 Cs dxx
59 -0.449592 2 N dyy 61 -0.438552 2 N dzz
Vector 49 Occ=0.000000D+00 E= 1.222561D+00
MO Center= -3.0D-01, 4.3D-12, 4.4D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.986994 1 Cs s 5 23.807514 1 Cs s
4 -15.560619 1 Cs s 2 -10.578508 1 Cs s
18 -6.608780 1 Cs dyy 20 -6.608814 1 Cs dzz
15 -6.541648 1 Cs dxx 27 -5.573033 1 Cs dxx
30 -5.569440 1 Cs dyy 32 -5.569655 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.908054D+00
MO Center= 2.7D+00, 3.5D-12, 4.0D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.600723 2 N s 56 -2.769048 2 N dxx
59 -2.766860 2 N dyy 61 -2.770794 2 N dzz
46 -1.992351 2 N s 38 -1.734766 2 N s
4 0.595908 1 Cs s 3 0.375253 1 Cs s
34 -0.332846 2 N s 12 0.321677 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.584810D+00
MO Center= 2.7D+00, 8.4D-13, 1.3D-12, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.369758 2 N pz 37 -1.113965 2 N pz
40 0.807615 2 N py 45 -0.811156 2 N pz
36 -0.656765 2 N py 44 -0.478276 2 N py
49 0.355202 2 N pz 48 0.209441 2 N py
29 -0.114679 1 Cs dxz 28 -0.067619 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.604102D+00
MO Center= 2.7D+00, 4.0D-13, -6.1D-14, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.356854 2 N py 36 -1.119770 2 N py
41 -0.799950 2 N pz 44 -0.801173 2 N py
37 0.660211 2 N pz 45 0.472326 2 N pz
48 0.351534 2 N py 49 -0.207239 2 N pz
28 -0.113330 1 Cs dxy 29 0.066811 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.668872D+00
MO Center= 2.7D+00, -4.7D-13, -2.2D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.605739 2 N px 35 -1.298087 2 N px
43 -0.980939 2 N px 5 0.856360 1 Cs s
4 -0.585745 1 Cs s 47 0.328906 2 N px
27 -0.250462 1 Cs dxx 30 -0.199300 1 Cs dyy
32 -0.199302 1 Cs dzz 42 0.161019 2 N s
Vector 54 Occ=0.000000D+00 E= 4.437901D+00
MO Center= 2.7D+00, 1.8D-13, -1.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.662333 2 N dyz 60 -0.768411 2 N dyz
55 0.565493 2 N dzz 53 -0.427679 2 N dyy
61 -0.246470 2 N dzz 59 0.212761 2 N dyy
3 -0.152305 1 Cs s 50 -0.120283 2 N dxx
5 -0.081161 1 Cs s 56 0.081345 2 N dxx
Vector 55 Occ=0.000000D+00 E= 4.446787D+00
MO Center= 2.7D+00, 2.4D-13, 9.8D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.998178 2 N dyz 53 0.840248 2 N dyy
55 -0.833163 2 N dzz 60 -0.463424 2 N dyz
59 -0.389771 2 N dyy 61 0.387350 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.483728D+00
MO Center= 2.7D+00, 9.0D-13, 1.5D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.692134 2 N dxz 51 0.971981 2 N dxy
58 -0.795676 2 N dxz 57 -0.457028 2 N dxy
23 -0.096266 1 Cs dxz 22 -0.055292 1 Cs dxy
49 0.045557 2 N pz 11 -0.041325 1 Cs pz
48 0.026178 2 N py
Vector 57 Occ=0.000000D+00 E= 4.508088D+00
MO Center= 2.7D+00, 2.9D-13, 1.8D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.692141 2 N dxy 52 -0.971985 2 N dxz
57 -0.795813 2 N dxy 58 0.457139 2 N dxz
22 -0.096487 1 Cs dxy 23 0.055427 1 Cs dxz
48 0.045212 2 N py 10 -0.041403 1 Cs py
49 -0.025961 2 N pz
Vector 58 Occ=0.000000D+00 E= 4.557460D+00
MO Center= 2.7D+00, -1.4D-13, -6.1D-13, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.327098 1 Cs s 50 1.123938 2 N dxx
5 0.717242 1 Cs s 2 -0.659044 1 Cs s
53 -0.615398 2 N dyy 56 -0.595786 2 N dxx
55 -0.514745 2 N dzz 4 -0.361819 1 Cs s
46 -0.362470 2 N s 18 -0.321040 1 Cs dyy
Vector 59 Occ=0.000000D+00 E= 1.224420D+01
MO Center= 2.7D+00, -1.9D-14, -2.3D-14, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.315066 2 N s 42 4.839491 2 N s
50 -3.211970 2 N dxx 53 -3.212122 2 N dyy
55 -3.210389 2 N dzz 56 -2.279411 2 N dxx
59 -2.277453 2 N dyy 61 -2.278592 2 N dzz
34 -1.881062 2 N s 46 -0.912634 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043877D+01
MO Center= -3.4D-01, 2.9D-13, 2.9D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.706529 1 Cs s 3 5.473219 1 Cs s
4 -3.985948 1 Cs s 1 -1.721944 1 Cs s
15 -1.546038 1 Cs dxx 18 -1.548081 1 Cs dyy
20 -1.548082 1 Cs dzz 2 -1.467555 1 Cs s
27 -1.320836 1 Cs dxx 30 -1.322623 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.837404D+01
MO Center= 2.7D+00, 1.0D-14, 1.3D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.314043 2 N s 42 5.112035 2 N s
34 -4.259365 2 N s 33 2.600283 2 N s
50 -2.383598 2 N dxx 53 -2.383966 2 N dyy
55 -2.383992 2 N dzz 56 -2.216794 2 N dxx
59 -2.214579 2 N dyy 61 -2.214611 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505431D+01
MO Center= 2.7D+00, -8.3D-15, -5.9D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560517 2 N s 34 0.458027 2 N s
42 0.029061 2 N s 38 0.025865 2 N s
Vector 2 Occ=1.000000D+00 E=-1.315027D+00
MO Center= -3.4D-01, 3.9D-12, 2.7D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.819367 1 Cs s 3 0.574225 1 Cs s
1 -0.513667 1 Cs s 5 0.245371 1 Cs s
4 -0.182937 1 Cs s 27 -0.056398 1 Cs dxx
30 -0.056293 1 Cs dyy 32 -0.056289 1 Cs dzz
15 -0.047218 1 Cs dxx 18 -0.044160 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.706327D-01
MO Center= 2.6D+00, 1.2D-11, 9.5D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.604145 2 N s 42 0.419411 2 N s
34 -0.198718 2 N s 33 -0.127929 2 N s
6 0.058780 1 Cs px 2 -0.050564 1 Cs s
59 0.030945 2 N dyy 43 -0.027246 2 N px
56 0.027223 2 N dxx 5 0.025870 1 Cs s
Vector 4 Occ=1.000000D+00 E=-7.684279D-01
MO Center= -3.4D-01, 5.7D-13, 1.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781548 1 Cs py 8 -0.456955 1 Cs pz
10 0.112451 1 Cs py 11 -0.065748 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.679477D-01
MO Center= -3.4D-01, -5.3D-13, -2.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781768 1 Cs pz 7 0.457084 1 Cs py
11 0.112173 1 Cs pz 10 0.065585 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.659459D-01
MO Center= -2.7D-01, 6.7D-12, 6.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.894313 1 Cs px 9 0.131154 1 Cs px
38 -0.077614 2 N s 42 -0.053637 2 N s
39 -0.040994 2 N px 43 -0.033499 2 N px
5 -0.030420 1 Cs s 35 -0.027528 2 N px
Vector 7 Occ=1.000000D+00 E=-5.183758D-01
MO Center= 2.6D+00, -1.3D-11, -1.3D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.445116 2 N px 39 0.429630 2 N px
35 0.298241 2 N px 5 0.224659 1 Cs s
6 0.180764 1 Cs px 4 -0.163714 1 Cs s
2 0.105081 1 Cs s 42 -0.068981 2 N s
38 0.066119 2 N s 30 -0.053234 1 Cs dyy
Vector 8 Occ=0.000000D+00 E=-3.052315D-01
MO Center= 2.6D+00, -5.8D-12, 6.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.377427 2 N py 40 0.341275 2 N py
36 0.224443 2 N py 45 -0.221083 2 N pz
41 -0.199907 2 N pz 48 0.135076 2 N py
37 -0.131513 2 N pz 49 -0.079144 2 N pz
22 0.074878 1 Cs dxy 16 0.054105 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.617317D-01
MO Center= 2.6D+00, 6.0D-11, 1.0D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.366530 2 N pz 41 0.302883 2 N pz
44 0.214730 2 N py 37 0.207382 2 N pz
49 0.204405 2 N pz 40 0.177445 2 N py
36 0.121453 2 N py 48 0.119722 2 N py
23 0.109756 1 Cs dxz 17 0.076771 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.718788D-01
MO Center= -4.4D-01, -1.7D-10, -1.8D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.080901 1 Cs s 5 -0.451675 1 Cs s
3 -0.355387 1 Cs s 2 -0.344433 1 Cs s
1 0.187754 1 Cs s 24 0.166048 1 Cs dyy
26 0.162248 1 Cs dzz 42 -0.160071 2 N s
27 0.139258 1 Cs dxx 30 0.134486 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.143851D-01
MO Center= -1.2D+00, 1.3D-09, 9.5D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.719975 1 Cs px 5 0.664909 1 Cs s
46 0.578237 2 N s 4 -0.556927 1 Cs s
21 -0.542684 1 Cs dxx 42 -0.369942 2 N s
47 -0.337566 2 N px 25 -0.217172 1 Cs dyz
6 -0.211162 1 Cs px 3 -0.195127 1 Cs s
Vector 12 Occ=0.000000D+00 E=-1.125597D-01
MO Center= -3.4D-01, -2.4D-09, -2.4D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.570430 1 Cs dzz 24 0.556515 1 Cs dyy
25 0.398208 1 Cs dyz 20 -0.273125 1 Cs dzz
18 0.264814 1 Cs dyy 30 0.200803 1 Cs dyy
32 -0.199209 1 Cs dzz 19 0.190037 1 Cs dyz
31 0.142172 1 Cs dyz 46 -0.028057 2 N s
Vector 13 Occ=0.000000D+00 E=-1.124958D-01
MO Center= -3.8D-01, -1.5D-09, -1.4D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.105273 1 Cs dyz 19 0.527265 1 Cs dyz
31 0.391731 1 Cs dyz 26 0.228145 1 Cs dzz
24 -0.152216 1 Cs dyy 46 0.152910 2 N s
12 0.149880 1 Cs px 21 -0.114271 1 Cs dxx
20 0.113305 1 Cs dzz 42 -0.090621 2 N s
Vector 14 Occ=0.000000D+00 E=-1.088444D-01
MO Center= -1.4D+00, 1.3D-09, 2.0D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.708964 1 Cs py 22 -0.573355 1 Cs dxy
14 -0.412972 1 Cs pz 23 0.333844 1 Cs dxz
16 -0.258864 1 Cs dxy 7 -0.191234 1 Cs py
28 -0.184367 1 Cs dxy 17 0.150724 1 Cs dxz
8 0.111390 1 Cs pz 29 0.107218 1 Cs dxz
Vector 15 Occ=0.000000D+00 E=-1.076884D-01
MO Center= -1.5D+00, 6.1D-10, 1.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.678088 1 Cs dxz 14 0.642903 1 Cs pz
22 -0.394610 1 Cs dxy 13 0.374542 1 Cs py
17 -0.305429 1 Cs dxz 29 -0.249482 1 Cs dxz
8 -0.179311 1 Cs pz 16 -0.177737 1 Cs dxy
28 -0.145288 1 Cs dxy 7 -0.104463 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.045996D-01
MO Center= 7.5D-01, 8.7D-11, 5.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.884536 1 Cs dxy 23 -0.517388 1 Cs dxz
13 0.440274 1 Cs py 16 0.414604 1 Cs dxy
28 0.381893 1 Cs dxy 14 -0.258179 1 Cs pz
17 -0.242522 1 Cs dxz 29 -0.223351 1 Cs dxz
44 -0.154324 2 N py 40 -0.113205 2 N py
Vector 17 Occ=0.000000D+00 E=-9.794266D-02
MO Center= 8.2D-01, -8.2D-11, -2.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.849949 1 Cs dxz 14 0.544147 1 Cs pz
22 0.497728 1 Cs dxy 17 0.388617 1 Cs dxz
13 0.318406 1 Cs py 29 0.314849 1 Cs dxz
16 0.227570 1 Cs dxy 28 0.184414 1 Cs dxy
45 -0.170819 2 N pz 8 -0.129762 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.058008D-02
MO Center= 1.5D+00, 1.1D-10, -1.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.061415 1 Cs s 4 -3.185642 1 Cs s
32 -1.020418 1 Cs dzz 30 -1.007286 1 Cs dyy
21 0.776454 1 Cs dxx 3 0.725262 1 Cs s
12 0.483693 1 Cs px 42 -0.472593 2 N s
27 -0.300221 1 Cs dxx 18 -0.204946 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-5.947527D-02
MO Center= -1.0D+00, -1.3D-10, -6.2D-11, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.528262 1 Cs s 4 -18.312097 1 Cs s
3 6.108946 1 Cs s 27 -4.245298 1 Cs dxx
32 -3.989170 1 Cs dzz 30 -3.943728 1 Cs dyy
2 -2.029463 1 Cs s 26 1.640858 1 Cs dzz
24 1.612434 1 Cs dyy 21 1.355866 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.305132D-02
MO Center= -2.9D-01, -2.0D-11, -5.7D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.503642 1 Cs dxy 29 -0.878068 1 Cs dxz
22 -0.822903 1 Cs dxy 23 0.480551 1 Cs dxz
16 -0.377081 1 Cs dxy 17 0.220205 1 Cs dxz
48 0.138919 2 N py 49 -0.081119 2 N pz
13 -0.069322 1 Cs py 44 -0.042313 2 N py
Vector 21 Occ=0.000000D+00 E=-4.004558D-02
MO Center= -2.3D-01, -1.5D-10, -6.1D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.528614 1 Cs dxz 28 0.892658 1 Cs dxy
23 -0.786487 1 Cs dxz 22 -0.459272 1 Cs dxy
17 -0.363941 1 Cs dxz 16 -0.212524 1 Cs dxy
49 0.112472 2 N pz 48 0.065682 2 N py
45 -0.040549 2 N pz 14 -0.035168 1 Cs pz
Vector 22 Occ=0.000000D+00 E=-3.602982D-02
MO Center= -4.5D-01, 1.1D-09, 1.8D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -2.792779 1 Cs s 4 2.682262 1 Cs s
31 -1.566583 1 Cs dyz 30 1.089811 1 Cs dyy
3 -1.064984 1 Cs s 25 0.734272 1 Cs dyz
24 -0.552198 1 Cs dyy 2 0.409278 1 Cs s
19 0.381126 1 Cs dyz 32 0.335031 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-3.560700D-02
MO Center= -3.4D-01, 5.2D-10, 5.4D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.866047 1 Cs dyy 31 0.804131 1 Cs dyz
32 -0.772461 1 Cs dzz 24 -0.407767 1 Cs dyy
25 -0.375529 1 Cs dyz 26 0.356888 1 Cs dzz
20 0.205406 1 Cs dzz 19 -0.195316 1 Cs dyz
18 -0.192566 1 Cs dyy 5 -0.176976 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.324749D-02
MO Center= -1.2D+00, -3.0D-10, -5.3D-10, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.008770 1 Cs dxx 21 -0.646580 1 Cs dxx
32 -0.546054 1 Cs dzz 3 0.499054 1 Cs s
26 0.471466 1 Cs dzz 31 -0.470911 1 Cs dyz
4 -0.453481 1 Cs s 15 -0.367504 1 Cs dxx
24 0.344921 1 Cs dyy 30 -0.271141 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 4.895711D-03
MO Center= 1.0D-01, 6.2D-10, 6.6D-10, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -64.332747 1 Cs s 4 59.077414 1 Cs s
3 -24.662117 1 Cs s 27 13.999691 1 Cs dxx
30 14.031302 1 Cs dyy 32 14.039324 1 Cs dzz
2 9.960159 1 Cs s 21 -6.979132 1 Cs dxx
24 -6.402100 1 Cs dyy 26 -6.405710 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.401798D-02
MO Center= 9.8D-01, 1.0D-10, 2.6D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.463945 1 Cs s 4 -63.064619 1 Cs s
3 21.560235 1 Cs s 27 -16.165322 1 Cs dxx
30 -16.058247 1 Cs dyy 32 -16.073310 1 Cs dzz
2 -8.559034 1 Cs s 24 5.692975 1 Cs dyy
26 5.696876 1 Cs dzz 21 5.102148 1 Cs dxx
Vector 27 Occ=0.000000D+00 E= 3.558315D-02
MO Center= 2.3D+00, 1.2D-10, 4.0D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.421128 2 N py 49 -0.834521 2 N pz
28 -0.795905 1 Cs dxy 13 -0.534707 1 Cs py
22 -0.497863 1 Cs dxy 29 0.467314 1 Cs dxz
44 -0.468864 2 N py 14 0.313997 1 Cs pz
23 0.292368 1 Cs dxz 45 0.275324 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.043500D-02
MO Center= 2.4D+00, -9.4D-11, -2.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.408290 2 N pz 48 0.827100 2 N py
29 -0.762736 1 Cs dxz 14 -0.521769 1 Cs pz
45 -0.496764 2 N pz 23 -0.478386 1 Cs dxz
28 -0.448021 1 Cs dxy 13 -0.306435 1 Cs py
44 -0.291763 2 N py 22 -0.280949 1 Cs dxy
Vector 29 Occ=0.000000D+00 E= 4.416807D-02
MO Center= 1.5D+00, 5.7D-10, 9.5D-10, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 68.504835 1 Cs s 4 -50.270578 1 Cs s
30 -16.123850 1 Cs dyy 32 -16.114538 1 Cs dzz
27 -15.145444 1 Cs dxx 3 11.870126 1 Cs s
2 -4.271130 1 Cs s 21 3.119008 1 Cs dxx
24 2.855616 1 Cs dyy 26 2.852937 1 Cs dzz
Vector 30 Occ=0.000000D+00 E= 5.329270D-02
MO Center= 9.9D-01, -1.7D-09, -2.3D-09, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 105.683816 1 Cs s 4 -83.172885 1 Cs s
27 -24.704977 1 Cs dxx 3 24.457155 1 Cs s
30 -24.121799 1 Cs dyy 32 -24.125866 1 Cs dzz
2 -9.185461 1 Cs s 24 6.094241 1 Cs dyy
26 6.094617 1 Cs dzz 21 5.990188 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.458012D-01
MO Center= -3.5D-01, 1.3D-10, 2.5D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.387169 1 Cs py 7 -0.933428 1 Cs py
11 -0.809492 1 Cs pz 8 0.544708 1 Cs pz
13 -0.456375 1 Cs py 14 0.266323 1 Cs pz
48 -0.250003 2 N py 28 0.183665 1 Cs dxy
49 0.145894 2 N pz 29 -0.107198 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.469857D-01
MO Center= -3.4D-01, 2.6D-10, 4.0D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.387394 1 Cs pz 8 -0.932698 1 Cs pz
10 0.809624 1 Cs py 7 -0.544283 1 Cs py
14 -0.461021 1 Cs pz 13 -0.269029 1 Cs py
49 -0.246677 2 N pz 29 0.171356 1 Cs dxz
48 -0.143951 2 N py 28 0.099978 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.881657D-01
MO Center= -4.4D-01, -1.1D-10, -1.3D-10, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.575965 1 Cs s 4 -3.715901 1 Cs s
3 1.899275 1 Cs s 42 1.572858 2 N s
30 -1.480723 1 Cs dyy 32 -1.476072 1 Cs dzz
27 -0.987890 1 Cs dxx 2 -0.944604 1 Cs s
21 -0.789041 1 Cs dxx 18 -0.785027 1 Cs dyy
Vector 34 Occ=0.000000D+00 E= 2.095104D-01
MO Center= -3.4D-01, -5.2D-12, -1.1D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.713176 1 Cs dyz 25 -1.537695 1 Cs dyz
31 0.635228 1 Cs dyz 18 0.250841 1 Cs dyy
5 -0.246726 1 Cs s 24 -0.226549 1 Cs dyy
20 -0.222586 1 Cs dzz 26 0.198457 1 Cs dzz
4 0.170469 1 Cs s 30 0.148855 1 Cs dyy
Vector 35 Occ=0.000000D+00 E= 2.095287D-01
MO Center= -3.4D-01, -3.6D-12, -1.2D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.870666 1 Cs dzz 18 0.842492 1 Cs dyy
26 0.782973 1 Cs dzz 24 -0.755018 1 Cs dyy
19 -0.473127 1 Cs dyz 25 0.424678 1 Cs dyz
32 -0.378566 1 Cs dzz 30 0.256994 1 Cs dyy
5 0.245859 1 Cs s 31 -0.175347 1 Cs dyz
Vector 36 Occ=0.000000D+00 E= 2.154172D-01
MO Center= -3.8D-01, -7.7D-11, 5.5D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.540605 1 Cs dxy 22 -1.503448 1 Cs dxy
17 -0.908359 1 Cs dxz 23 0.886455 1 Cs dxz
28 0.451403 1 Cs dxy 29 -0.266146 1 Cs dxz
48 0.199791 2 N py 49 -0.117829 2 N pz
10 -0.099510 1 Cs py 7 0.059026 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.154974D-01
MO Center= -3.8D-01, -2.0D-10, -3.4D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.541098 1 Cs dxz 23 -1.504715 1 Cs dxz
16 0.908642 1 Cs dxy 22 -0.887185 1 Cs dxy
29 0.451266 1 Cs dxz 28 0.266076 1 Cs dxy
49 0.203346 2 N pz 48 0.119865 2 N py
11 -0.098789 1 Cs pz 8 0.058431 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.904752D-01
MO Center= -2.4D-01, 4.4D-11, 4.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.461831 1 Cs s 4 -33.139761 1 Cs s
3 18.442101 1 Cs s 27 -11.867407 1 Cs dxx
30 -11.837377 1 Cs dyy 32 -11.835885 1 Cs dzz
2 -9.692188 1 Cs s 15 -3.561840 1 Cs dxx
18 -3.297817 1 Cs dyy 20 -3.297201 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.419269D-01
MO Center= -1.4D-01, -2.3D-11, -2.9D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.678326 1 Cs s 4 -4.339355 1 Cs s
9 -2.663519 1 Cs px 46 2.441766 2 N s
21 -2.122640 1 Cs dxx 3 1.904795 1 Cs s
30 -1.901010 1 Cs dyy 32 -1.900406 1 Cs dzz
27 -1.607347 1 Cs dxx 47 -1.529193 2 N px
Vector 40 Occ=0.000000D+00 E= 5.137511D-01
MO Center= 2.5D+00, 2.4D-10, 2.8D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.606417 2 N s 4 3.810716 1 Cs s
46 -3.417964 2 N s 38 -3.278653 2 N s
5 -3.250938 1 Cs s 3 -2.264735 1 Cs s
56 -1.704368 2 N dxx 59 -1.679721 2 N dyy
61 -1.679235 2 N dzz 2 1.074623 1 Cs s
Vector 41 Occ=0.000000D+00 E= 6.570964D-01
MO Center= 2.6D+00, -3.1D-11, 2.1D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.479096 2 N py 45 -0.870312 2 N pz
48 -0.870851 2 N py 40 -0.789174 2 N py
49 0.512495 2 N pz 41 0.464360 2 N pz
28 0.308386 1 Cs dxy 36 -0.224373 2 N py
29 -0.181464 1 Cs dxz 13 0.172252 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.727321D-01
MO Center= 2.6D+00, -1.5D-10, -2.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.480196 2 N pz 49 -0.881894 2 N pz
44 0.870903 2 N py 41 -0.812097 2 N pz
48 -0.518803 2 N py 40 -0.477808 2 N py
29 0.307234 1 Cs dxz 37 -0.216907 2 N pz
28 0.180760 1 Cs dxy 14 0.172065 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 7.019037D-01
MO Center= 2.8D+00, 1.9D-11, 2.2D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.775243 2 N px 3 1.228916 1 Cs s
5 -0.959176 1 Cs s 39 -0.883161 2 N px
4 0.843052 1 Cs s 2 -0.748516 1 Cs s
47 -0.715780 2 N px 46 -0.608264 2 N s
42 0.481499 2 N s 18 -0.430534 1 Cs dyy
Vector 44 Occ=0.000000D+00 E= 8.653782D-01
MO Center= 2.7D+00, -1.5D-11, -2.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.501732 2 N dyz 59 -0.501306 2 N dyy
61 0.347948 2 N dzz 3 -0.270403 1 Cs s
5 -0.251508 1 Cs s 2 0.158203 1 Cs s
4 0.157704 1 Cs s 9 -0.122674 1 Cs px
46 0.120488 2 N s 56 0.090099 2 N dxx
Vector 45 Occ=0.000000D+00 E= 8.683152D-01
MO Center= 2.7D+00, -5.6D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.854628 2 N dyz 59 0.755491 2 N dyy
61 -0.755784 2 N dzz 25 -0.049380 1 Cs dyz
24 -0.043659 1 Cs dyy 26 0.043667 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.843531D-01
MO Center= 2.7D+00, 2.0D-11, -9.3D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.504953 2 N dxy 58 -0.880158 2 N dxz
22 0.301411 1 Cs dxy 48 -0.206559 2 N py
23 -0.176276 1 Cs dxz 44 0.164267 2 N py
10 0.148279 1 Cs py 49 0.120800 2 N pz
45 -0.096061 2 N pz 11 -0.086720 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 9.092227D-01
MO Center= 2.7D+00, 1.1D-11, 9.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.507662 2 N dxz 57 0.881738 2 N dxy
23 0.294715 1 Cs dxz 49 -0.200992 2 N pz
22 0.172361 1 Cs dxy 45 0.157094 2 N pz
11 0.144880 1 Cs pz 48 -0.117550 2 N py
44 0.091881 2 N py 10 0.084732 1 Cs py
Vector 48 Occ=0.000000D+00 E= 9.963337D-01
MO Center= 2.4D+00, -1.5D-11, -1.6D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.179520 2 N s 56 1.077127 2 N dxx
9 -1.006018 1 Cs px 5 0.925675 1 Cs s
4 -0.826942 1 Cs s 47 -0.655297 2 N px
42 -0.553350 2 N s 21 -0.502701 1 Cs dxx
61 -0.484541 2 N dzz 15 -0.448905 1 Cs dxx
Vector 49 Occ=0.000000D+00 E= 1.221758D+00
MO Center= -3.0D-01, 4.0D-12, 4.1D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.958641 1 Cs s 5 23.813556 1 Cs s
4 -15.566879 1 Cs s 2 -10.565361 1 Cs s
18 -6.601542 1 Cs dyy 20 -6.601474 1 Cs dzz
15 -6.534781 1 Cs dxx 27 -5.574534 1 Cs dxx
30 -5.570763 1 Cs dyy 32 -5.570646 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.914523D+00
MO Center= 2.7D+00, 2.7D-12, 2.0D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.518532 2 N s 56 -2.752201 2 N dxx
59 -2.742324 2 N dyy 61 -2.748672 2 N dzz
46 -2.023894 2 N s 38 -1.685754 2 N s
4 0.598299 1 Cs s 3 0.540576 1 Cs s
34 -0.335404 2 N s 12 0.324618 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.622904D+00
MO Center= 2.7D+00, 8.6D-13, -2.1D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.351416 2 N py 36 -1.123164 2 N py
41 -0.793861 2 N pz 44 -0.792698 2 N py
37 0.659765 2 N pz 45 0.465634 2 N pz
48 0.349465 2 N py 49 -0.205283 2 N pz
28 -0.112575 1 Cs dxy 29 0.066129 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.675219D+00
MO Center= 2.7D+00, -2.2D-12, -6.8D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.602089 2 N px 35 -1.299475 2 N px
43 -0.974922 2 N px 5 0.866609 1 Cs s
4 -0.592123 1 Cs s 47 0.327391 2 N px
27 -0.252738 1 Cs dxx 30 -0.201732 1 Cs dyy
32 -0.201721 1 Cs dzz 42 0.160782 2 N s
Vector 53 Occ=0.000000D+00 E= 3.680199D+00
MO Center= 2.7D+00, -1.7D-12, -2.9D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.342403 2 N pz 37 -1.125732 2 N pz
40 0.788550 2 N py 45 -0.777061 2 N pz
36 -0.661287 2 N py 44 -0.456478 2 N py
49 0.344247 2 N pz 48 0.202220 2 N py
29 -0.110626 1 Cs dxz 28 -0.064984 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.536153D+00
MO Center= 2.7D+00, -8.0D-12, 3.9D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.450798 2 N dyz 53 -0.722134 2 N dyy
60 -0.661964 2 N dyz 3 0.651667 1 Cs s
50 0.551028 2 N dxx 5 0.355933 1 Cs s
2 -0.323465 1 Cs s 59 0.319495 2 N dyy
56 -0.300027 2 N dxx 46 -0.181317 2 N s
Vector 55 Occ=0.000000D+00 E= 4.540422D+00
MO Center= 2.7D+00, 8.3D-12, -4.5D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.685377 2 N dxy 52 -0.983695 2 N dxz
57 -0.782975 2 N dxy 58 0.456997 2 N dxz
22 -0.095079 1 Cs dxy 23 0.055495 1 Cs dxz
48 0.045113 2 N py 10 -0.040779 1 Cs py
49 -0.026342 2 N pz
Vector 56 Occ=0.000000D+00 E= 4.549237D+00
MO Center= 2.7D+00, -5.6D-13, -3.9D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.996907 2 N dyz 55 -0.848836 2 N dzz
53 0.824907 2 N dyy 60 -0.454087 2 N dyz
61 0.386505 2 N dzz 59 -0.375806 2 N dyy
3 0.028193 1 Cs s
Vector 57 Occ=0.000000D+00 E= 4.597181D+00
MO Center= 2.7D+00, -4.7D-12, -8.5D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.685372 2 N dxz 51 0.983692 2 N dxy
58 -0.779368 2 N dxz 57 -0.454888 2 N dxy
23 -0.094270 1 Cs dxz 22 -0.055021 1 Cs dxy
49 0.044621 2 N pz 11 -0.040415 1 Cs pz
48 0.026034 2 N py
Vector 58 Occ=0.000000D+00 E= 4.604660D+00
MO Center= 2.7D+00, 4.2D-12, 8.4D-12, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.153481 1 Cs s 50 0.992752 2 N dxx
54 -0.835382 2 N dyz 55 -0.718444 2 N dzz
5 0.618136 1 Cs s 2 -0.572748 1 Cs s
56 -0.484145 2 N dxx 60 0.377265 2 N dyz
61 0.356245 2 N dzz 4 -0.318528 1 Cs s
Vector 59 Occ=0.000000D+00 E= 1.229220D+01
MO Center= 2.7D+00, -5.8D-14, -5.9D-14, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.307583 2 N s 42 4.842105 2 N s
50 -3.207867 2 N dxx 53 -3.209331 2 N dyy
55 -3.210400 2 N dzz 56 -2.280456 2 N dxx
59 -2.276089 2 N dyy 61 -2.275490 2 N dzz
34 -1.876849 2 N s 46 -0.918151 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043873D+01
MO Center= -3.4D-01, 3.1D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.706686 1 Cs s 3 5.473026 1 Cs s
4 -3.986025 1 Cs s 1 -1.721941 1 Cs s
15 -1.546000 1 Cs dxx 18 -1.548034 1 Cs dyy
20 -1.548033 1 Cs dzz 2 -1.467462 1 Cs s
27 -1.320861 1 Cs dxx 30 -1.322665 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.841007D+01
MO Center= 2.7D+00, -1.6D-15, -4.4D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.321043 2 N s 42 5.119869 2 N s
34 -4.261425 2 N s 33 2.600054 2 N s
50 -2.386920 2 N dxx 53 -2.387078 2 N dyy
55 -2.386976 2 N dzz 56 -2.219955 2 N dxx
59 -2.217558 2 N dyy 61 -2.217548 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 0.999 0.956 0.999 0.998 0.999
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 14 15 16 18 19 21
overlap 0.997 0.996 0.994 0.707 0.904 0.723 0.903 0.995 0.992 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 22 24 25 26 27 28 29 30
overlap 0.999 0.999 0.921 0.923 0.922 0.915 0.999 0.980 0.975 0.981
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 0.999 0.998 0.920 0.919 1.000 1.000 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 56 57 55 58 59 60
overlap 0.999 1.000 1.000 0.813 1.000 1.000 1.000 0.813 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.10110176 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 418.761149585096 0.000000000000
0.000000000000 0.000000000000 418.761149585096
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.331847 -17.640407 -12.551309 29.859869
1 0 1 0 -0.000000 0.000000 -0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.709464 -113.882802 -87.709536 185.882874
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -15.769279 -8.233897 -7.535382 0.000000
2 0 1 1 -0.435553 -0.455965 0.020411 0.000000
2 0 0 2 -16.258226 -8.745816 -7.512411 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.649128 0.000000 0.000000 0.009832 0.000000 0.000000
2 N 5.100288 0.000000 0.000000 -0.009832 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.19 |
----------------------------------------
| WALL | 0.02 | 0.22 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -74.41623302 0.0D+00 0.00983 0.00983 0.00000 0.00000 11.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 3.04246 -0.00983
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=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 13.2
Time prior to 1st pass: 13.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4164235409 -8.53D+01 9.51D-05 5.68D-06 13.9
1.24D-04 7.37D-06
d= 0,ls=0.0,diis 2 -74.4164251161 -1.58D-06 1.14D-05 3.24D-08 14.6
8.88D-06 3.16D-08
d= 0,ls=0.0,diis 3 -74.4164251507 -3.46D-08 2.66D-06 1.09D-09 15.2
2.35D-06 9.31D-10
Total DFT energy = -74.416425150735
One electron energy = -125.738239232481
Coulomb energy = 50.085681466306
Exchange-Corr. energy = -9.670461133619
Nuclear repulsion energy = 10.906593749059
Numeric. integr. density = 14.999999469924
Total iterative time = 2.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.506860D+01
MO Center= 2.7D+00, -9.2D-15, -4.1D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560283 2 N s 34 0.457533 2 N s
42 0.031110 2 N s 38 0.027421 2 N s
Vector 2 Occ=1.000000D+00 E=-1.315165D+00
MO Center= -3.5D-01, 2.3D-12, 1.7D-12, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.818465 1 Cs s 3 0.576073 1 Cs s
1 -0.513644 1 Cs s 5 0.250514 1 Cs s
4 -0.186489 1 Cs s 27 -0.057564 1 Cs dxx
30 -0.057506 1 Cs dyy 32 -0.057487 1 Cs dzz
15 -0.047526 1 Cs dxx 18 -0.044566 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.047922D+00
MO Center= 2.7D+00, -2.6D-12, -1.0D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.637496 2 N s 42 0.399728 2 N s
34 -0.205812 2 N s 33 -0.129928 2 N s
2 -0.045187 1 Cs s 6 0.034449 1 Cs px
61 0.033047 2 N dzz 59 0.028946 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.685263D-01
MO Center= -3.5D-01, 3.2D-12, -3.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781349 1 Cs py 8 -0.457397 1 Cs pz
10 0.112381 1 Cs py 11 -0.065787 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.682074D-01
MO Center= -3.5D-01, 2.2D-12, 2.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781350 1 Cs pz 7 0.457396 1 Cs py
11 0.111710 1 Cs pz 10 0.065395 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.669253D-01
MO Center= -2.8D-01, 4.0D-13, 4.1D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.893793 1 Cs px 9 0.131865 1 Cs px
38 -0.062463 2 N s 39 -0.048442 2 N px
43 -0.038149 2 N px 42 -0.034942 2 N s
35 -0.032200 2 N px
Vector 7 Occ=1.000000D+00 E=-6.050401D-01
MO Center= 2.7D+00, -2.8D-14, 4.9D-13, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406255 2 N pz 45 0.349596 2 N pz
37 0.275620 2 N pz 40 0.237986 2 N py
44 0.204786 2 N py 36 0.161465 2 N py
8 -0.040553 1 Cs pz
Vector 8 Occ=1.000000D+00 E=-5.504773D-01
MO Center= 2.6D+00, -6.4D-12, -1.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.449511 2 N px 43 0.425855 2 N px
35 0.307369 2 N px 6 0.183993 1 Cs px
5 0.172822 1 Cs s 4 -0.129795 1 Cs s
2 0.098842 1 Cs s 42 -0.071710 2 N s
38 0.062702 2 N s 30 -0.040876 1 Cs dyy
Vector 9 Occ=0.000000D+00 E=-3.257842D-01
MO Center= 2.7D+00, 1.1D-12, -1.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.366944 2 N py 44 0.367924 2 N py
36 0.238025 2 N py 41 -0.214953 2 N pz
45 -0.215537 2 N pz 37 -0.139428 2 N pz
48 0.098456 2 N py 22 0.063079 1 Cs dxy
49 -0.057675 2 N pz 16 0.044216 1 Cs dxy
Vector 10 Occ=0.000000D+00 E=-1.720523D-01
MO Center= -4.7D-01, 5.3D-11, 4.1D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.296064 1 Cs s 5 -0.551509 1 Cs s
3 -0.399299 1 Cs s 2 -0.335758 1 Cs s
1 0.186734 1 Cs s 27 0.158650 1 Cs dxx
32 0.154034 1 Cs dzz 30 0.151731 1 Cs dyy
42 -0.126067 2 N s 24 0.122156 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.146764D-01
MO Center= -1.2D+00, 5.6D-10, 2.3D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764850 1 Cs px 21 -0.602780 1 Cs dxx
46 0.399105 2 N s 3 -0.357219 1 Cs s
42 -0.314831 2 N s 47 -0.293184 2 N px
25 -0.259007 1 Cs dyz 5 0.224527 1 Cs s
6 -0.205625 1 Cs px 2 0.168976 1 Cs s
Vector 12 Occ=0.000000D+00 E=-1.132667D-01
MO Center= -3.5D-01, 2.4D-10, -3.0D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.547166 1 Cs dzz 24 0.543485 1 Cs dyy
25 0.418349 1 Cs dyz 20 -0.266800 1 Cs dzz
18 0.257525 1 Cs dyy 30 0.226040 1 Cs dyy
32 -0.218054 1 Cs dzz 19 0.200872 1 Cs dyz
31 0.170615 1 Cs dyz 12 -0.033767 1 Cs px
Vector 13 Occ=0.000000D+00 E=-1.131127D-01
MO Center= -4.0D-01, -1.3D-10, -2.4D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.061784 1 Cs dyz 19 0.510562 1 Cs dyz
31 0.433104 1 Cs dyz 26 0.208251 1 Cs dzz
5 0.201530 1 Cs s 12 0.197206 1 Cs px
24 -0.185994 1 Cs dyy 21 -0.160222 1 Cs dxx
20 0.121577 1 Cs dzz 30 -0.107937 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.119720D-01
MO Center= 2.8D-01, -1.8D-10, 4.0D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.831198 1 Cs pz 13 0.488099 1 Cs py
8 -0.207526 1 Cs pz 29 0.169554 1 Cs dxz
7 -0.121868 1 Cs py 28 0.099566 1 Cs dxy
23 0.091531 1 Cs dxz 45 -0.062141 2 N pz
17 0.058291 1 Cs dxz 22 0.053890 1 Cs dxy
Vector 15 Occ=0.000000D+00 E=-1.104585D-01
MO Center= -3.7D-01, -1.3D-10, 1.3D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.831482 1 Cs py 14 -0.488291 1 Cs pz
7 -0.214377 1 Cs py 22 -0.145024 1 Cs dxy
8 0.125891 1 Cs pz 23 0.085303 1 Cs dxz
44 -0.067465 2 N py 16 -0.059324 1 Cs dxy
48 0.053201 2 N py 10 0.052830 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.081637D-01
MO Center= -8.4D-01, -2.6D-10, -4.9D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.007518 1 Cs dxz 22 0.593087 1 Cs dxy
17 0.481193 1 Cs dxz 29 0.453242 1 Cs dxz
16 0.283230 1 Cs dxy 28 0.266732 1 Cs dxy
14 -0.118773 1 Cs pz 13 -0.069738 1 Cs py
45 -0.065709 2 N pz 41 -0.055579 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.073717D-01
MO Center= -2.0D-01, -3.6D-10, 2.2D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.025094 1 Cs dxy 23 -0.603332 1 Cs dxz
16 0.480621 1 Cs dxy 28 0.447633 1 Cs dxy
17 -0.282909 1 Cs dxz 29 -0.263553 1 Cs dxz
44 -0.121894 2 N py 40 -0.091417 2 N py
13 0.085692 1 Cs py 45 0.071611 2 N pz
Vector 18 Occ=0.000000D+00 E=-8.952615D-02
MO Center= 1.6D+00, 2.7D-11, 7.8D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.377622 1 Cs s 4 -2.379599 1 Cs s
30 -0.855616 1 Cs dyy 32 -0.845694 1 Cs dzz
21 0.707790 1 Cs dxx 12 0.588694 1 Cs px
3 0.515909 1 Cs s 42 -0.408705 2 N s
46 -0.228595 2 N s 18 -0.189274 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.203683D-02
MO Center= -1.1D+00, 1.6D-10, 1.8D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.407575 1 Cs s 4 -16.484919 1 Cs s
3 5.420732 1 Cs s 27 -3.860260 1 Cs dxx
30 -3.479811 1 Cs dyy 32 -3.456668 1 Cs dzz
2 -1.749870 1 Cs s 24 1.448178 1 Cs dyy
26 1.426181 1 Cs dzz 21 1.210074 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.562218D-02
MO Center= -4.4D-01, 3.2D-11, 6.2D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.504969 1 Cs dxz 28 0.884232 1 Cs dxy
23 -0.842156 1 Cs dxz 22 -0.494813 1 Cs dxy
17 -0.392898 1 Cs dxz 16 -0.230837 1 Cs dxy
49 0.096943 2 N pz 14 -0.082645 1 Cs pz
48 0.057030 2 N py 13 -0.048562 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.466778D-02
MO Center= -3.8D-01, 3.5D-11, -1.9D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.502798 1 Cs dxy 29 -0.883002 1 Cs dxz
22 -0.831100 1 Cs dxy 23 0.488317 1 Cs dxz
16 -0.383198 1 Cs dxy 17 0.225162 1 Cs dxz
48 0.120962 2 N py 13 -0.079966 1 Cs py
49 -0.071000 2 N pz 14 0.046979 1 Cs pz
Vector 22 Occ=0.000000D+00 E=-4.043587D-02
MO Center= -3.5D-01, 1.7D-11, 6.9D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.847458 1 Cs dyz 32 -0.812668 1 Cs dzz
30 0.793111 1 Cs dyy 25 -0.415989 1 Cs dyz
26 0.398070 1 Cs dzz 24 -0.389189 1 Cs dyy
19 -0.211289 1 Cs dyz 18 -0.201666 1 Cs dyy
20 0.198478 1 Cs dzz 5 0.042708 1 Cs s
Vector 23 Occ=0.000000D+00 E=-4.009391D-02
MO Center= -3.6D-01, 2.2D-11, -7.8D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.779466 1 Cs s 4 -1.614073 1 Cs s
31 -1.599504 1 Cs dyz 32 -0.831661 1 Cs dzz
25 0.782012 1 Cs dyz 3 0.572077 1 Cs s
19 0.397708 1 Cs dyz 26 0.389418 1 Cs dzz
27 -0.296049 1 Cs dxx 2 -0.212085 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.522371D-02
MO Center= -1.5D+00, -8.3D-11, -1.4D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.283794 1 Cs s 5 -3.134856 1 Cs s
3 -1.409425 1 Cs s 30 1.133115 1 Cs dyy
32 1.055657 1 Cs dzz 24 -0.695664 1 Cs dyy
26 -0.659079 1 Cs dzz 2 0.546820 1 Cs s
15 0.502810 1 Cs dxx 21 0.443748 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 4.633604D-03
MO Center= -4.3D-01, 1.1D-11, 3.6D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.492613 1 Cs s 4 75.387057 1 Cs s
3 -30.183207 1 Cs s 27 18.092716 1 Cs dxx
30 17.996231 1 Cs dyy 32 17.990308 1 Cs dzz
2 12.142929 1 Cs s 21 -8.204130 1 Cs dxx
24 -7.934934 1 Cs dyy 26 -7.933752 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.216653D-02
MO Center= 1.4D+00, 1.2D-10, 6.8D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 42.292291 1 Cs s 4 -35.120511 1 Cs s
3 10.287546 1 Cs s 30 -9.528873 1 Cs dyy
32 -9.523031 1 Cs dzz 27 -9.446973 1 Cs dxx
2 -4.068576 1 Cs s 24 2.664711 1 Cs dyy
26 2.665471 1 Cs dzz 46 2.544751 2 N s
Vector 27 Occ=0.000000D+00 E= 3.784680D-02
MO Center= 2.4D+00, -3.4D-10, 2.0D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.427138 2 N py 49 -0.834379 2 N pz
28 -0.778410 1 Cs dxy 13 -0.536418 1 Cs py
22 -0.508373 1 Cs dxy 44 -0.461772 2 N py
29 0.455090 1 Cs dxz 14 0.313605 1 Cs pz
23 0.297189 1 Cs dxz 45 0.270048 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.140647D-02
MO Center= 2.4D+00, -9.4D-11, -1.7D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.411924 2 N pz 48 0.825447 2 N py
29 -0.743983 1 Cs dxz 14 -0.538072 1 Cs pz
23 -0.532500 1 Cs dxz 28 -0.434961 1 Cs dxy
45 -0.399382 2 N pz 13 -0.314584 1 Cs py
22 -0.311345 1 Cs dxy 44 -0.233416 2 N py
Vector 29 Occ=0.000000D+00 E= 4.258534D-02
MO Center= 8.8D-01, 2.1D-10, -6.5D-11, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 87.535441 1 Cs s 4 -65.957152 1 Cs s
30 -20.399319 1 Cs dyy 32 -20.404100 1 Cs dzz
27 -19.560597 1 Cs dxx 3 17.183865 1 Cs s
2 -6.314838 1 Cs s 21 4.516685 1 Cs dxx
24 4.194664 1 Cs dyy 26 4.194971 1 Cs dzz
Vector 30 Occ=0.000000D+00 E= 5.490689D-02
MO Center= 1.6D+00, 1.6D-10, 5.2D-11, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.437580 1 Cs s 4 -75.645882 1 Cs s
3 22.525866 1 Cs s 27 -22.443220 1 Cs dxx
30 -21.707677 1 Cs dyy 32 -21.701854 1 Cs dzz
2 -8.490800 1 Cs s 24 5.622734 1 Cs dyy
26 5.620812 1 Cs dzz 21 5.435091 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.453493D-01
MO Center= -3.6D-01, 1.1D-11, 3.1D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.385094 1 Cs py 7 -0.932255 1 Cs py
11 -0.810467 1 Cs pz 8 0.545494 1 Cs pz
13 -0.447078 1 Cs py 48 -0.267182 2 N py
14 0.261606 1 Cs pz 28 0.198066 1 Cs dxy
49 0.156338 2 N pz 29 -0.115886 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.464332D-01
MO Center= -3.5D-01, 1.7D-11, 2.6D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.383362 1 Cs pz 8 -0.930360 1 Cs pz
10 0.809450 1 Cs py 7 -0.544385 1 Cs py
14 -0.435317 1 Cs pz 49 -0.289381 2 N pz
13 -0.254713 1 Cs py 29 0.212206 1 Cs dxz
48 -0.169324 2 N py 28 0.124178 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.895536D-01
MO Center= -3.8D-01, -1.8D-11, -1.3D-11, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.761553 1 Cs s 4 -2.303447 1 Cs s
42 1.768541 2 N s 3 1.275548 1 Cs s
32 -1.071756 1 Cs dzz 30 -1.063669 1 Cs dyy
21 -0.842929 1 Cs dxx 46 -0.841673 2 N s
15 0.747564 1 Cs dxx 20 -0.680326 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.093389D-01
MO Center= -3.5D-01, -8.2D-12, -5.8D-12, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.514448 1 Cs dyz 25 -1.358056 1 Cs dyz
31 0.555431 1 Cs dyz 18 0.469551 1 Cs dyy
20 -0.461767 1 Cs dzz 26 0.426838 1 Cs dzz
24 -0.408378 1 Cs dyy 30 0.194100 1 Cs dyy
32 -0.147270 1 Cs dzz 5 -0.110000 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.093558D-01
MO Center= -3.5D-01, -8.7D-12, -6.7D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.930598 1 Cs dyz 25 -0.834619 1 Cs dyz
20 0.764245 1 Cs dzz 18 -0.750094 1 Cs dyy
24 0.695574 1 Cs dyy 26 -0.662696 1 Cs dzz
31 0.341583 1 Cs dyz 32 0.320433 1 Cs dzz
30 -0.235098 1 Cs dyy 5 -0.200173 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.156112D-01
MO Center= -3.8D-01, -4.7D-11, 2.9D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.543002 1 Cs dxy 22 -1.503959 1 Cs dxy
17 -0.903132 1 Cs dxz 23 0.880278 1 Cs dxz
28 0.451490 1 Cs dxy 29 -0.264263 1 Cs dxz
48 0.197988 2 N py 49 -0.115880 2 N pz
10 -0.100161 1 Cs py 7 0.059974 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.175879D-01
MO Center= -3.8D-01, -8.5D-11, -1.4D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.540154 1 Cs dxz 23 -1.506008 1 Cs dxz
16 0.901462 1 Cs dxy 22 -0.881477 1 Cs dxy
29 0.451077 1 Cs dxz 28 0.264016 1 Cs dxy
49 0.195800 2 N pz 48 0.114607 2 N py
11 -0.111728 1 Cs pz 8 0.068524 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.912284D-01
MO Center= -2.5D-01, 1.0D-11, 1.3D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.481324 1 Cs s 4 -33.127199 1 Cs s
3 18.478213 1 Cs s 27 -11.855390 1 Cs dxx
30 -11.849796 1 Cs dyy 32 -11.848444 1 Cs dzz
2 -9.722925 1 Cs s 15 -3.549770 1 Cs dxx
18 -3.316652 1 Cs dyy 20 -3.309219 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.440179D-01
MO Center= -1.1D-01, 6.1D-12, 6.2D-12, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.101082 1 Cs s 4 -4.239946 1 Cs s
46 2.684460 2 N s 9 -2.656294 1 Cs px
21 -2.051991 1 Cs dxx 3 1.817369 1 Cs s
30 -1.742534 1 Cs dyy 32 -1.741855 1 Cs dzz
47 -1.548873 2 N px 27 -1.493530 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.183480D-01
MO Center= 2.5D+00, 3.6D-11, 3.8D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.390044 2 N s 4 3.353289 1 Cs s
38 -3.223730 2 N s 46 -3.231657 2 N s
5 -2.648393 1 Cs s 3 -2.112557 1 Cs s
56 -1.657700 2 N dxx 59 -1.620547 2 N dyy
61 -1.619293 2 N dzz 2 1.007792 1 Cs s
Vector 41 Occ=0.000000D+00 E= 6.378309D-01
MO Center= 2.6D+00, -6.0D-12, -9.5D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.503309 2 N pz 49 -0.885893 2 N pz
44 0.881111 2 N py 41 -0.735025 2 N pz
48 -0.519230 2 N py 40 -0.430813 2 N py
29 0.317752 1 Cs dxz 37 -0.224180 2 N pz
28 0.186240 1 Cs dxy 14 0.176248 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.556185D-01
MO Center= 2.6D+00, -3.1D-12, 3.2D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.481710 2 N py 45 -0.868466 2 N pz
48 -0.859797 2 N py 40 -0.771828 2 N py
49 0.503952 2 N pz 41 0.452383 2 N pz
28 0.305688 1 Cs dxy 36 -0.228008 2 N py
29 -0.179170 1 Cs dxz 13 0.170045 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.979695D-01
MO Center= 2.8D+00, 5.1D-12, 7.7D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.776902 2 N px 3 1.181030 1 Cs s
5 -0.979682 1 Cs s 39 -0.867559 2 N px
4 0.842995 1 Cs s 2 -0.732357 1 Cs s
47 -0.715219 2 N px 46 -0.583783 2 N s
42 0.443097 2 N s 18 -0.413807 1 Cs dyy
Vector 44 Occ=0.000000D+00 E= 8.396410D-01
MO Center= 2.7D+00, -1.9D-12, -4.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.844148 2 N dyz 59 0.753377 2 N dyy
61 -0.753403 2 N dzz 25 -0.049471 1 Cs dyz
24 -0.044156 1 Cs dyy 26 0.044152 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.466851D-01
MO Center= 2.7D+00, 1.8D-12, -6.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508593 2 N dyz 59 -0.428635 2 N dyy
61 0.416510 2 N dzz 25 -0.087672 1 Cs dyz
46 -0.045103 2 N s 42 0.042363 2 N s
19 0.038288 1 Cs dyz 26 -0.027399 1 Cs dzz
9 0.025031 1 Cs px
Vector 46 Occ=0.000000D+00 E= 8.840986D-01
MO Center= 2.7D+00, 5.1D-12, 1.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.499961 2 N dxy 58 -0.877387 2 N dxz
22 0.297233 1 Cs dxy 48 -0.199915 2 N py
23 -0.173861 1 Cs dxz 44 0.159984 2 N py
10 0.144131 1 Cs py 49 0.116940 2 N pz
45 -0.093588 2 N pz 11 -0.084307 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 8.874920D-01
MO Center= 2.7D+00, 9.1D-12, 1.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.500674 2 N dxz 57 0.877808 2 N dxy
23 0.300719 1 Cs dxz 49 -0.197845 2 N pz
22 0.175906 1 Cs dxy 45 0.151966 2 N pz
11 0.145716 1 Cs pz 48 -0.115726 2 N py
44 0.088885 2 N py 10 0.085237 1 Cs py
Vector 48 Occ=0.000000D+00 E= 9.844988D-01
MO Center= 2.4D+00, -6.0D-12, -2.4D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.191256 2 N s 56 1.075203 2 N dxx
9 -1.013741 1 Cs px 5 0.962335 1 Cs s
4 -0.868720 1 Cs s 47 -0.661314 2 N px
42 -0.543795 2 N s 21 -0.506002 1 Cs dxx
15 -0.460457 1 Cs dxx 59 -0.445680 2 N dyy
Vector 49 Occ=0.000000D+00 E= 1.223350D+00
MO Center= -3.0D-01, 6.0D-12, 6.2D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.964209 1 Cs s 5 23.771538 1 Cs s
4 -15.535339 1 Cs s 2 -10.570030 1 Cs s
18 -6.602897 1 Cs dyy 20 -6.602927 1 Cs dzz
15 -6.536406 1 Cs dxx 27 -5.564999 1 Cs dxx
30 -5.560938 1 Cs dyy 32 -5.561152 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.908342D+00
MO Center= 2.7D+00, 5.3D-13, -1.1D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.593399 2 N s 56 -2.768375 2 N dxx
59 -2.764711 2 N dyy 61 -2.768677 2 N dzz
46 -1.991075 2 N s 38 -1.731960 2 N s
4 0.630023 1 Cs s 3 0.351736 1 Cs s
34 -0.332874 2 N s 12 0.322171 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.584763D+00
MO Center= 2.7D+00, 4.5D-13, 7.8D-13, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.370632 2 N pz 37 -1.114650 2 N pz
45 -0.811525 2 N pz 40 0.806041 2 N py
36 -0.655533 2 N py 44 -0.477238 2 N py
49 0.354994 2 N pz 48 0.208765 2 N py
29 -0.114649 1 Cs dxz 28 -0.067423 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.604696D+00
MO Center= 2.7D+00, -6.7D-13, 4.7D-13, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.357712 2 N py 36 -1.120464 2 N py
41 -0.798490 2 N pz 44 -0.801517 2 N py
37 0.658931 2 N pz 45 0.471386 2 N pz
48 0.351320 2 N py 49 -0.206616 2 N pz
28 -0.113295 1 Cs dxy 29 0.066631 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.667924D+00
MO Center= 2.7D+00, 8.1D-16, -9.1D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.604671 2 N px 35 -1.298000 2 N px
43 -0.978232 2 N px 5 0.825230 1 Cs s
4 -0.560449 1 Cs s 47 0.328968 2 N px
27 -0.242996 1 Cs dxx 30 -0.192434 1 Cs dyy
32 -0.192436 1 Cs dzz 42 0.155105 2 N s
Vector 54 Occ=0.000000D+00 E= 4.438505D+00
MO Center= 2.7D+00, -1.3D-13, -3.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.656293 2 N dyz 60 -0.765589 2 N dyz
55 0.570971 2 N dzz 53 -0.431818 2 N dyy
61 -0.248881 2 N dzz 59 0.214817 2 N dyy
3 -0.153095 1 Cs s 50 -0.121241 2 N dxx
56 0.081842 2 N dxx 5 -0.080154 1 Cs s
Vector 55 Occ=0.000000D+00 E= 4.446899D+00
MO Center= 2.7D+00, 3.5D-13, -2.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.008295 2 N dyz 53 0.836477 2 N dyy
55 -0.830871 2 N dzz 60 -0.468091 2 N dyz
59 -0.387945 2 N dyy 61 0.386393 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.484209D+00
MO Center= 2.7D+00, 4.7D-13, 1.5D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.684744 2 N dxz 51 0.984626 2 N dxy
58 -0.791955 2 N dxz 57 -0.462845 2 N dxy
23 -0.095372 1 Cs dxz 22 -0.055738 1 Cs dxy
49 0.044633 2 N pz 11 -0.040368 1 Cs pz
48 0.026086 2 N py
Vector 57 Occ=0.000000D+00 E= 4.508151D+00
MO Center= 2.7D+00, -6.2D-13, 5.7D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.684751 2 N dxy 52 -0.984630 2 N dxz
57 -0.792129 2 N dxy 58 0.462952 2 N dxz
22 -0.095596 1 Cs dxy 23 0.055871 1 Cs dxz
48 0.044263 2 N py 10 -0.040446 1 Cs py
49 -0.025868 2 N pz
Vector 58 Occ=0.000000D+00 E= 4.557124D+00
MO Center= 2.7D+00, 5.5D-13, -1.2D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.323067 1 Cs s 50 1.123962 2 N dxx
5 0.703734 1 Cs s 2 -0.655686 1 Cs s
53 -0.617513 2 N dyy 56 -0.596461 2 N dxx
55 -0.511860 2 N dzz 46 -0.359072 2 N s
4 -0.350264 1 Cs s 18 -0.321347 1 Cs dyy
Vector 59 Occ=0.000000D+00 E= 1.224276D+01
MO Center= 2.7D+00, -1.5D-13, -1.5D-13, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.315892 2 N s 42 4.836642 2 N s
50 -3.211792 2 N dxx 53 -3.212135 2 N dyy
55 -3.210470 2 N dzz 56 -2.278898 2 N dxx
59 -2.276625 2 N dyy 61 -2.277736 2 N dzz
34 -1.881081 2 N s 46 -0.911995 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043860D+01
MO Center= -3.5D-01, 2.9D-13, 2.9D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.704332 1 Cs s 3 5.472465 1 Cs s
4 -3.984411 1 Cs s 1 -1.721955 1 Cs s
15 -1.545958 1 Cs dxx 18 -1.547983 1 Cs dyy
20 -1.547984 1 Cs dzz 2 -1.467233 1 Cs s
27 -1.320306 1 Cs dxx 30 -1.322111 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.837407D+01
MO Center= 2.7D+00, -3.1D-14, -3.1D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.314325 2 N s 42 5.108602 2 N s
34 -4.259088 2 N s 33 2.600221 2 N s
50 -2.383199 2 N dxx 53 -2.383719 2 N dyy
55 -2.383738 2 N dzz 56 -2.216040 2 N dxx
59 -2.213512 2 N dyy 61 -2.213546 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505359D+01
MO Center= 2.7D+00, -9.1D-15, -3.3D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560524 2 N s 34 0.458043 2 N s
42 0.028976 2 N s 38 0.025807 2 N s
Vector 2 Occ=1.000000D+00 E=-1.315164D+00
MO Center= -3.5D-01, 2.1D-12, 1.5D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.819331 1 Cs s 3 0.574579 1 Cs s
1 -0.513727 1 Cs s 5 0.246129 1 Cs s
4 -0.183513 1 Cs s 27 -0.056571 1 Cs dxx
30 -0.056467 1 Cs dyy 32 -0.056463 1 Cs dzz
15 -0.047335 1 Cs dxx 18 -0.044264 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.697025D-01
MO Center= 2.6D+00, 2.5D-12, 1.7D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.604215 2 N s 42 0.419274 2 N s
34 -0.198731 2 N s 33 -0.127947 2 N s
6 0.057396 1 Cs px 2 -0.049834 1 Cs s
59 0.031061 2 N dyy 56 0.027214 2 N dxx
43 -0.026935 2 N px 5 0.025628 1 Cs s
Vector 4 Occ=1.000000D+00 E=-7.685410D-01
MO Center= -3.5D-01, 2.3D-12, 2.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781261 1 Cs py 8 -0.457614 1 Cs pz
10 0.112314 1 Cs py 11 -0.065786 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.680728D-01
MO Center= -3.5D-01, 2.8D-12, 3.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781477 1 Cs pz 7 0.457741 1 Cs py
11 0.112040 1 Cs pz 10 0.065626 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.660312D-01
MO Center= -2.8D-01, 1.3D-14, 6.5D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.894822 1 Cs px 9 0.131147 1 Cs px
38 -0.075990 2 N s 42 -0.052247 2 N s
39 -0.039911 2 N px 43 -0.032725 2 N px
5 -0.027055 1 Cs s 35 -0.026825 2 N px
Vector 7 Occ=1.000000D+00 E=-5.179951D-01
MO Center= 2.6D+00, -1.1D-11, -7.7D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.444697 2 N px 39 0.429607 2 N px
35 0.298393 2 N px 5 0.221083 1 Cs s
6 0.177651 1 Cs px 4 -0.160599 1 Cs s
2 0.105072 1 Cs s 42 -0.068360 2 N s
38 0.066007 2 N s 30 -0.052461 1 Cs dyy
Vector 8 Occ=0.000000D+00 E=-3.043076D-01
MO Center= 2.7D+00, -4.8D-12, 3.0D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.377292 2 N py 40 0.341278 2 N py
36 0.224261 2 N py 45 -0.221002 2 N pz
41 -0.199905 2 N pz 48 0.135847 2 N py
37 -0.131362 2 N pz 49 -0.079573 2 N pz
22 0.074494 1 Cs dxy 16 0.053350 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.608182D-01
MO Center= 2.6D+00, -7.4D-13, -1.0D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.366309 2 N pz 41 0.302852 2 N pz
44 0.214566 2 N py 37 0.207130 2 N pz
49 0.205341 2 N pz 40 0.177398 2 N py
36 0.121327 2 N py 48 0.120280 2 N py
23 0.109409 1 Cs dxz 17 0.076007 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.718983D-01
MO Center= -4.5D-01, 4.9D-11, 3.2D-11, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.079248 1 Cs s 5 -0.447627 1 Cs s
3 -0.351620 1 Cs s 2 -0.346949 1 Cs s
1 0.188043 1 Cs s 24 0.165598 1 Cs dyy
26 0.161814 1 Cs dzz 42 -0.157532 2 N s
27 0.138125 1 Cs dxx 30 0.133326 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.143565D-01
MO Center= -1.2D+00, 1.9D-10, 4.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.718588 1 Cs px 5 0.646826 1 Cs s
46 0.568967 2 N s 4 -0.542083 1 Cs s
21 -0.542893 1 Cs dxx 42 -0.367169 2 N s
47 -0.333390 2 N px 25 -0.220788 1 Cs dyz
6 -0.210630 1 Cs px 24 0.193540 1 Cs dyy
Vector 12 Occ=0.000000D+00 E=-1.125678D-01
MO Center= -3.5D-01, -8.9D-11, -1.6D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.589831 1 Cs dzz 24 0.567663 1 Cs dyy
25 0.291880 1 Cs dyz 20 -0.282964 1 Cs dzz
18 0.270106 1 Cs dyy 30 0.206627 1 Cs dyy
32 -0.203983 1 Cs dzz 19 0.139412 1 Cs dyz
31 0.104412 1 Cs dyz 12 -0.043680 1 Cs px
Vector 13 Occ=0.000000D+00 E=-1.124764D-01
MO Center= -3.9D-01, -9.5D-11, -2.0D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.137316 1 Cs dyz 19 0.542948 1 Cs dyz
31 0.402667 1 Cs dyz 26 0.173843 1 Cs dzz
12 0.149093 1 Cs px 46 0.149488 2 N s
21 -0.113915 1 Cs dxx 24 -0.097088 1 Cs dyy
42 -0.089327 2 N s 20 0.086804 1 Cs dzz
Vector 14 Occ=0.000000D+00 E=-1.088674D-01
MO Center= -1.4D+00, -3.1D-11, 1.6D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.700876 1 Cs py 22 -0.587037 1 Cs dxy
14 -0.409563 1 Cs pz 23 0.342968 1 Cs dxz
16 -0.265756 1 Cs dxy 28 -0.191800 1 Cs dxy
7 -0.189226 1 Cs py 17 0.155264 1 Cs dxz
29 0.111998 1 Cs dxz 8 0.110574 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.077430D-01
MO Center= -1.5D+00, -1.7D-10, -3.0D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.683737 1 Cs dxz 14 0.637874 1 Cs pz
22 -0.399469 1 Cs dxy 13 0.372719 1 Cs py
17 -0.308641 1 Cs dxz 29 -0.252565 1 Cs dxz
16 -0.180320 1 Cs dxy 8 -0.177965 1 Cs pz
28 -0.147615 1 Cs dxy 7 -0.103988 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.047105D-01
MO Center= 7.7D-01, 2.2D-11, 1.1D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.874679 1 Cs dxy 23 -0.512005 1 Cs dxz
13 0.452852 1 Cs py 16 0.410886 1 Cs dxy
28 0.375305 1 Cs dxy 14 -0.265235 1 Cs pz
17 -0.240525 1 Cs dxz 29 -0.219666 1 Cs dxz
44 -0.153479 2 N py 40 -0.112548 2 N py
Vector 17 Occ=0.000000D+00 E=-9.807974D-02
MO Center= 8.2D-01, -1.5D-10, -2.6D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.844588 1 Cs dxz 14 0.549779 1 Cs pz
22 0.494530 1 Cs dxy 17 0.387107 1 Cs dxz
13 0.321847 1 Cs py 29 0.308470 1 Cs dxz
16 0.226656 1 Cs dxy 28 0.180642 1 Cs dxy
45 -0.169628 2 N pz 8 -0.131773 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.067247D-02
MO Center= 1.5D+00, 4.2D-11, 2.4D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.033315 1 Cs s 4 -3.156392 1 Cs s
32 -1.015472 1 Cs dzz 30 -1.002323 1 Cs dyy
21 0.771378 1 Cs dxx 3 0.715991 1 Cs s
12 0.487778 1 Cs px 42 -0.473215 2 N s
27 -0.298465 1 Cs dxx 18 -0.204684 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-5.949947D-02
MO Center= -1.0D+00, 1.9D-10, 1.6D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.538096 1 Cs s 4 -18.304759 1 Cs s
3 6.092225 1 Cs s 27 -4.240776 1 Cs dxx
32 -3.995478 1 Cs dzz 30 -3.950480 1 Cs dyy
2 -2.021156 1 Cs s 26 1.636625 1 Cs dzz
24 1.608523 1 Cs dyy 21 1.349917 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.297102D-02
MO Center= -3.0D-01, 1.6D-11, -1.9D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.504473 1 Cs dxy 29 -0.878758 1 Cs dxz
22 -0.820290 1 Cs dxy 23 0.479191 1 Cs dxz
16 -0.376461 1 Cs dxy 17 0.219918 1 Cs dxz
48 0.137819 2 N py 49 -0.080578 2 N pz
13 -0.067365 1 Cs py 44 -0.043528 2 N py
Vector 21 Occ=0.000000D+00 E=-3.991679D-02
MO Center= -2.3D-01, 8.1D-11, 1.4D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.529744 1 Cs dxz 28 0.893625 1 Cs dxy
23 -0.783172 1 Cs dxz 22 -0.457436 1 Cs dxy
17 -0.363194 1 Cs dxz 16 -0.212136 1 Cs dxy
49 0.110725 2 N pz 48 0.064595 2 N py
45 -0.041816 2 N pz 14 -0.032769 1 Cs pz
Vector 22 Occ=0.000000D+00 E=-3.598159D-02
MO Center= -4.7D-01, -3.1D-12, 2.0D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -2.709977 1 Cs s 4 2.618389 1 Cs s
31 -1.476721 1 Cs dyz 30 1.151624 1 Cs dyy
3 -1.049442 1 Cs s 25 0.691746 1 Cs dyz
24 -0.586487 1 Cs dyy 2 0.404009 1 Cs s
19 0.359556 1 Cs dyz 32 0.263927 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-3.558160D-02
MO Center= -3.5D-01, 2.6D-11, 2.6D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.934407 1 Cs dyz 32 -0.803646 1 Cs dzz
30 0.764578 1 Cs dyy 25 -0.436211 1 Cs dyz
26 0.376550 1 Cs dzz 24 -0.354727 1 Cs dyy
19 -0.227182 1 Cs dyz 18 -0.193010 1 Cs dyy
20 0.188103 1 Cs dzz 5 0.070744 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.344847D-02
MO Center= -1.2D+00, -1.1D-10, -6.7D-11, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.068298 1 Cs dxx 21 -0.661787 1 Cs dxx
31 -0.518310 1 Cs dyz 32 -0.483955 1 Cs dzz
26 0.440686 1 Cs dzz 3 0.384355 1 Cs s
5 -0.373355 1 Cs s 15 -0.348525 1 Cs dxx
24 0.308415 1 Cs dyy 25 0.238974 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.967921D-03
MO Center= 6.8D-02, 1.9D-11, 2.6D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -66.188167 1 Cs s 4 60.684779 1 Cs s
3 -25.184085 1 Cs s 27 14.413545 1 Cs dxx
30 14.441926 1 Cs dyy 32 14.450152 1 Cs dzz
2 10.166114 1 Cs s 21 -7.104174 1 Cs dxx
24 -6.542591 1 Cs dyy 26 -6.546205 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.424222D-02
MO Center= 1.0D+00, 9.5D-11, 6.1D-11, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 70.381251 1 Cs s 4 -61.234021 1 Cs s
3 20.895127 1 Cs s 27 -15.702788 1 Cs dxx
30 -15.599011 1 Cs dyy 32 -15.614005 1 Cs dzz
2 -8.295315 1 Cs s 24 5.518216 1 Cs dyy
26 5.522104 1 Cs dzz 21 4.902399 1 Cs dxx
Vector 27 Occ=0.000000D+00 E= 3.581908D-02
MO Center= 2.3D+00, -5.3D-12, 2.9D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.419091 2 N py 49 -0.830723 2 N pz
28 -0.797357 1 Cs dxy 13 -0.531942 1 Cs py
22 -0.492924 1 Cs dxy 44 -0.469948 2 N py
29 0.466817 1 Cs dxz 14 0.311399 1 Cs pz
23 0.288548 1 Cs dxz 45 0.275088 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.074323D-02
MO Center= 2.4D+00, -2.0D-10, -3.4D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.406282 2 N pz 48 0.823222 2 N py
29 -0.763603 1 Cs dxz 14 -0.518993 1 Cs pz
45 -0.497992 2 N pz 23 -0.474048 1 Cs dxz
28 -0.446960 1 Cs dxy 13 -0.303808 1 Cs py
44 -0.291534 2 N py 22 -0.277505 1 Cs dxy
Vector 29 Occ=0.000000D+00 E= 4.401994D-02
MO Center= 1.5D+00, 1.1D-10, 2.1D-10, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 69.090993 1 Cs s 4 -50.765392 1 Cs s
30 -16.255115 1 Cs dyy 32 -16.245737 1 Cs dzz
27 -15.278411 1 Cs dxx 3 12.040841 1 Cs s
2 -4.337307 1 Cs s 21 3.162806 1 Cs dxx
24 2.899125 1 Cs dyy 26 2.896439 1 Cs dzz
Vector 30 Occ=0.000000D+00 E= 5.330395D-02
MO Center= 1.0D+00, 8.1D-11, 8.7D-11, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 105.545951 1 Cs s 4 -83.080396 1 Cs s
27 -24.679011 1 Cs dxx 3 24.420269 1 Cs s
30 -24.087815 1 Cs dyy 32 -24.092044 1 Cs dzz
2 -9.171364 1 Cs s 24 6.087509 1 Cs dyy
26 6.087934 1 Cs dzz 21 5.986934 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.456427D-01
MO Center= -3.6D-01, 1.3D-11, 6.0D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.385531 1 Cs py 7 -0.932730 1 Cs py
11 -0.810915 1 Cs pz 8 0.545902 1 Cs pz
13 -0.457941 1 Cs py 14 0.268024 1 Cs pz
48 -0.245527 2 N py 28 0.180520 1 Cs dxy
49 0.143698 2 N pz 29 -0.105661 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.468199D-01
MO Center= -3.5D-01, 2.4D-11, 3.8D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.385722 1 Cs pz 8 -0.931972 1 Cs pz
10 0.811027 1 Cs py 7 -0.545459 1 Cs py
14 -0.462523 1 Cs pz 13 -0.270699 1 Cs py
49 -0.242395 2 N pz 29 0.168320 1 Cs dxz
48 -0.141870 2 N py 28 0.098506 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.884201D-01
MO Center= -4.4D-01, 9.0D-12, 8.9D-12, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.817759 1 Cs s 4 -3.878839 1 Cs s
3 1.974502 1 Cs s 42 1.576878 2 N s
30 -1.537487 1 Cs dyy 32 -1.532814 1 Cs dzz
27 -1.045860 1 Cs dxx 2 -0.977305 1 Cs s
18 -0.798170 1 Cs dyy 20 -0.781353 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.094802D-01
MO Center= -3.5D-01, -8.7D-12, -9.1D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.704258 1 Cs dyz 25 -1.530301 1 Cs dyz
31 0.632421 1 Cs dyz 18 0.266085 1 Cs dyy
5 -0.244802 1 Cs s 24 -0.240113 1 Cs dyy
20 -0.237777 1 Cs dzz 26 0.212412 1 Cs dzz
4 0.169149 1 Cs s 30 0.154047 1 Cs dyy
Vector 35 Occ=0.000000D+00 E= 2.094945D-01
MO Center= -3.5D-01, -6.3D-12, -9.4D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.866693 1 Cs dzz 18 0.837537 1 Cs dyy
26 0.779519 1 Cs dzz 24 -0.751095 1 Cs dyy
19 -0.503568 1 Cs dyz 25 0.452175 1 Cs dyz
32 -0.378597 1 Cs dzz 30 0.253996 1 Cs dyy
5 0.252211 1 Cs s 31 -0.186768 1 Cs dyz
Vector 36 Occ=0.000000D+00 E= 2.153970D-01
MO Center= -3.9D-01, -4.8D-11, 2.8D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.550440 1 Cs dxy 22 -1.509854 1 Cs dxy
17 -0.891442 1 Cs dxz 23 0.868100 1 Cs dxz
28 0.454840 1 Cs dxy 29 -0.261527 1 Cs dxz
48 0.198871 2 N py 49 -0.114302 2 N pz
10 -0.096691 1 Cs py 7 0.057550 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.154889D-01
MO Center= -3.9D-01, -1.1D-10, -1.9D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.550886 1 Cs dxz 23 -1.511150 1 Cs dxz
16 0.891711 1 Cs dxy 22 -0.868871 1 Cs dxy
29 0.454938 1 Cs dxz 28 0.261563 1 Cs dxy
49 0.202089 2 N pz 48 0.116236 2 N py
11 -0.096144 1 Cs pz 8 0.057089 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.902013D-01
MO Center= -2.4D-01, 1.1D-11, 9.6D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.381267 1 Cs s 4 -33.091324 1 Cs s
3 18.397108 1 Cs s 27 -11.851570 1 Cs dxx
30 -11.817417 1 Cs dyy 32 -11.815927 1 Cs dzz
2 -9.662477 1 Cs s 15 -3.559300 1 Cs dxx
18 -3.284303 1 Cs dyy 20 -3.283660 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.397703D-01
MO Center= -1.6D-01, 1.8D-12, 2.4D-12, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.359753 1 Cs s 4 -4.808308 1 Cs s
9 -2.629935 1 Cs px 46 2.402599 2 N s
3 2.253098 1 Cs s 21 -2.100449 1 Cs dxx
30 -2.059977 1 Cs dyy 32 -2.059354 1 Cs dzz
27 -1.766595 1 Cs dxx 2 -1.567155 1 Cs s
Vector 40 Occ=0.000000D+00 E= 5.139562D-01
MO Center= 2.5D+00, 4.9D-11, 4.2D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.603138 2 N s 4 3.856790 1 Cs s
46 -3.415490 2 N s 5 -3.319185 1 Cs s
38 -3.277405 2 N s 3 -2.268092 1 Cs s
56 -1.702604 2 N dxx 59 -1.679954 2 N dyy
61 -1.679418 2 N dzz 27 1.087085 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.579025D-01
MO Center= 2.6D+00, -8.8D-12, 3.7D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.480561 2 N py 45 -0.867251 2 N pz
48 -0.870742 2 N py 40 -0.790396 2 N py
49 0.510047 2 N pz 41 0.462981 2 N pz
28 0.308621 1 Cs dxy 36 -0.224535 2 N py
29 -0.180781 1 Cs dxz 13 0.171436 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.735608D-01
MO Center= 2.6D+00, -1.1D-11, -2.1D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.481614 2 N pz 49 -0.881648 2 N pz
44 0.867867 2 N py 41 -0.813353 2 N pz
48 -0.516430 2 N py 40 -0.476429 2 N py
29 0.307384 1 Cs dxz 37 -0.217055 2 N pz
28 0.180050 1 Cs dxy 14 0.171246 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 7.012031D-01
MO Center= 2.8D+00, 9.0D-12, 9.7D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.771426 2 N px 3 1.177042 1 Cs s
5 -0.996824 1 Cs s 39 -0.882949 2 N px
4 0.860104 1 Cs s 2 -0.724880 1 Cs s
47 -0.713934 2 N px 46 -0.607855 2 N s
42 0.500420 2 N s 18 -0.414470 1 Cs dyy
Vector 44 Occ=0.000000D+00 E= 8.660175D-01
MO Center= 2.7D+00, -1.9D-11, 1.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.504370 2 N dyz 59 -0.498814 2 N dyy
61 0.344844 2 N dzz 3 -0.244784 1 Cs s
5 -0.225825 1 Cs s 2 0.147246 1 Cs s
4 0.139667 1 Cs s 9 -0.123049 1 Cs px
46 0.121482 2 N s 56 0.092637 2 N dxx
Vector 45 Occ=0.000000D+00 E= 8.689900D-01
MO Center= 2.7D+00, -5.4D-12, 4.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.849208 2 N dyz 59 0.757122 2 N dyy
61 -0.757137 2 N dzz 25 -0.048240 1 Cs dyz
24 -0.043011 1 Cs dyy 26 0.043011 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.847758D-01
MO Center= 2.7D+00, 2.9D-11, -1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.504189 2 N dxy 58 -0.881094 2 N dxz
22 0.300506 1 Cs dxy 48 -0.203534 2 N py
23 -0.176025 1 Cs dxz 44 0.162870 2 N py
10 0.145580 1 Cs py 49 0.119223 2 N pz
45 -0.095405 2 N pz 11 -0.085275 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 9.096411D-01
MO Center= 2.7D+00, 1.0D-11, 5.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.506883 2 N dxz 57 0.882671 2 N dxy
23 0.293825 1 Cs dxz 49 -0.198049 2 N pz
22 0.172110 1 Cs dxy 45 0.155753 2 N pz
11 0.142245 1 Cs pz 48 -0.116008 2 N py
44 0.091232 2 N py 10 0.083321 1 Cs py
Vector 48 Occ=0.000000D+00 E= 9.945912D-01
MO Center= 2.4D+00, -5.8D-12, -1.7D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.193050 1 Cs s 46 1.167613 2 N s
56 1.077920 2 N dxx 4 -1.008155 1 Cs s
9 -0.993145 1 Cs px 47 -0.653108 2 N px
42 -0.570208 2 N s 15 -0.505122 1 Cs dxx
21 -0.499240 1 Cs dxx 61 -0.480495 2 N dzz
Vector 49 Occ=0.000000D+00 E= 1.222589D+00
MO Center= -3.0D-01, 6.5D-12, 6.6D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.935315 1 Cs s 5 23.776616 1 Cs s
4 -15.541075 1 Cs s 2 -10.556777 1 Cs s
18 -6.595436 1 Cs dyy 20 -6.595363 1 Cs dzz
15 -6.529246 1 Cs dxx 27 -5.566323 1 Cs dxx
30 -5.562023 1 Cs dyy 32 -5.561908 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.914995D+00
MO Center= 2.7D+00, 1.9D-13, 1.1D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.511419 2 N s 56 -2.751543 2 N dxx
59 -2.740255 2 N dyy 61 -2.746539 2 N dzz
46 -2.022113 2 N s 38 -1.683091 2 N s
4 0.634367 1 Cs s 3 0.513340 1 Cs s
34 -0.335446 2 N s 12 0.325104 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.623932D+00
MO Center= 2.7D+00, 2.9D-12, -1.7D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.352119 2 N py 36 -1.123998 2 N py
41 -0.792111 2 N pz 44 -0.792885 2 N py
37 0.658472 2 N pz 45 0.464495 2 N pz
48 0.349188 2 N py 49 -0.204565 2 N pz
28 -0.112518 1 Cs dxy 29 0.065917 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.674458D+00
MO Center= 2.7D+00, -3.7D-12, -4.5D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.601118 2 N px 35 -1.299333 2 N px
43 -0.972321 2 N px 5 0.835221 1 Cs s
4 -0.566601 1 Cs s 47 0.327510 2 N px
27 -0.245227 1 Cs dxx 30 -0.194807 1 Cs dyy
32 -0.194797 1 Cs dzz 42 0.154887 2 N s
Vector 53 Occ=0.000000D+00 E= 3.681360D+00
MO Center= 2.7D+00, 1.0D-12, 1.6D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.343071 2 N pz 37 -1.126579 2 N pz
40 0.786812 2 N py 45 -0.777239 2 N pz
36 -0.659984 2 N py 44 -0.455331 2 N py
49 0.343965 2 N pz 48 0.201505 2 N py
29 -0.110562 1 Cs dxz 28 -0.064770 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.535408D+00
MO Center= 2.7D+00, -5.1D-12, 2.5D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.466368 2 N dyz 53 -0.702791 2 N dyy
3 0.665988 1 Cs s 60 -0.669146 2 N dyz
50 0.564481 2 N dxx 5 0.357980 1 Cs s
2 -0.329890 1 Cs s 59 0.309927 2 N dyy
56 -0.307186 2 N dxx 46 -0.183703 2 N s
Vector 55 Occ=0.000000D+00 E= 4.542067D+00
MO Center= 2.7D+00, 7.3D-12, -3.7D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.684061 2 N dxy 52 -0.985837 2 N dxz
57 -0.782088 2 N dxy 58 0.457829 2 N dxz
22 -0.094532 1 Cs dxy 23 0.055339 1 Cs dxz
48 0.044325 2 N py 10 -0.039976 1 Cs py
49 -0.025948 2 N pz
Vector 56 Occ=0.000000D+00 E= 4.549577D+00
MO Center= 2.7D+00, -4.8D-13, -2.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.960257 2 N dyz 55 -0.849945 2 N dzz
53 0.845569 2 N dyy 60 -0.437373 2 N dyz
61 0.387098 2 N dzz 59 -0.385153 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.598722D+00
MO Center= 2.7D+00, -7.7D-12, -1.4D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.684057 2 N dxz 51 0.985834 2 N dxy
58 -0.778489 2 N dxz 57 -0.455722 2 N dxy
23 -0.093727 1 Cs dxz 22 -0.054867 1 Cs dxy
49 0.043826 2 N pz 11 -0.039619 1 Cs pz
48 0.025656 2 N py
Vector 58 Occ=0.000000D+00 E= 4.602890D+00
MO Center= 2.7D+00, 6.3D-12, 1.5D-11, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.141506 1 Cs s 50 0.984634 2 N dxx
54 -0.850969 2 N dyz 55 -0.724514 2 N dzz
5 0.602157 1 Cs s 2 -0.565641 1 Cs s
56 -0.480830 2 N dxx 60 0.384397 2 N dyz
61 0.357057 2 N dzz 4 -0.306491 1 Cs s
Vector 59 Occ=0.000000D+00 E= 1.229212D+01
MO Center= 2.7D+00, -1.6D-13, -1.4D-13, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.308540 2 N s 42 4.839522 2 N s
50 -3.208043 2 N dxx 53 -3.209317 2 N dyy
55 -3.210341 2 N dzz 56 -2.279916 2 N dxx
59 -2.275411 2 N dyy 61 -2.274830 2 N dzz
34 -1.876978 2 N s 46 -0.917481 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043856D+01
MO Center= -3.5D-01, 3.1D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.704490 1 Cs s 3 5.472278 1 Cs s
4 -3.984489 1 Cs s 1 -1.721952 1 Cs s
15 -1.545922 1 Cs dxx 18 -1.547937 1 Cs dyy
20 -1.547937 1 Cs dzz 2 -1.467143 1 Cs s
27 -1.320331 1 Cs dxx 30 -1.322152 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.840727D+01
MO Center= 2.7D+00, -3.1D-14, -2.8D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.321144 2 N s 42 5.116241 2 N s
34 -4.261093 2 N s 33 2.599999 2 N s
50 -2.386441 2 N dxx 53 -2.386745 2 N dyy
55 -2.386643 2 N dzz 56 -2.219111 2 N dxx
59 -2.216414 2 N dyy 61 -2.216404 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 0.999 0.955 0.999 0.998 0.999
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 14 15 16 18 19 21
overlap 0.998 0.992 0.991 0.721 0.892 0.736 0.892 0.995 0.992 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 22 24 25 26 27 28 29 30
overlap 0.999 0.998 0.908 0.910 0.929 0.922 0.999 0.980 0.975 0.981
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 0.999 0.998 0.965 0.965 1.000 1.000 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.992 1.000 1.000 0.992 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 56 57 55 58 59 60
overlap 0.999 1.000 1.000 0.804 1.000 1.000 1.000 0.804 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.11199032 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 422.689814580209 0.000000000000
0.000000000000 0.000000000000 422.689814580209
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.347321 -17.641824 -12.538460 29.832962
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.685881 -114.502723 -88.186736 187.003578
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.770602 -8.234668 -7.535934 0.000000
2 0 1 1 -0.435700 -0.456118 0.020418 0.000000
2 0 0 2 -16.259150 -8.746114 -7.513036 0.000000
Line search:
step= 1.00 grad=-2.6D-04 hess= 7.2D-05 energy= -74.416425 mode=downhill
new step= 1.83 predicted energy= -74.416475
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 Cs 55.0000 -0.35650667 0.00000000 0.00000000
2 N 7.0000 2.71195957 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 66.3957901550
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1794722244 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 17.1
Time prior to 1st pass: 17.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4166235444 -8.53D+01 4.30D-05 2.75D-06 17.9
6.57D-05 3.79D-06
d= 0,ls=0.0,diis 2 -74.4166244580 -9.14D-07 8.91D-06 1.87D-08 18.5
7.31D-06 1.74D-08
Total DFT energy = -74.416624458024
One electron energy = -125.658293579884
Coulomb energy = 50.046846421083
Exchange-Corr. energy = -9.669942960956
Nuclear repulsion energy = 10.864765661734
Numeric. integr. density = 14.999999190748
Total iterative time = 1.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.506816D+01
MO Center= 2.7D+00, -7.4D-15, -2.4D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560283 2 N s 34 0.457534 2 N s
42 0.031091 2 N s 38 0.027422 2 N s
Vector 2 Occ=1.000000D+00 E=-1.315259D+00
MO Center= -3.6D-01, 1.8D-12, 1.3D-12, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.818659 1 Cs s 3 0.575845 1 Cs s
1 -0.513680 1 Cs s 5 0.250277 1 Cs s
4 -0.186325 1 Cs s 27 -0.057507 1 Cs dxx
30 -0.057451 1 Cs dyy 32 -0.057433 1 Cs dzz
15 -0.047492 1 Cs dxx 18 -0.044534 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.047284D+00
MO Center= 2.7D+00, -1.9D-13, -1.2D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.637704 2 N s 42 0.399553 2 N s
34 -0.205849 2 N s 33 -0.129950 2 N s
2 -0.044137 1 Cs s 6 0.033652 1 Cs px
61 0.033102 2 N dzz 59 0.029001 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.686036D-01
MO Center= -3.6D-01, 2.7D-12, -2.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781386 1 Cs py 8 -0.457483 1 Cs pz
10 0.112299 1 Cs py 11 -0.065748 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.682865D-01
MO Center= -3.5D-01, 2.2D-12, 2.5D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781407 1 Cs pz 7 0.457495 1 Cs py
11 0.111639 1 Cs pz 10 0.065362 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.669495D-01
MO Center= -2.9D-01, 1.0D-12, -5.1D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.894315 1 Cs px 9 0.131796 1 Cs px
38 -0.061205 2 N s 39 -0.047335 2 N px
43 -0.037308 2 N px 42 -0.034207 2 N s
35 -0.031460 2 N px
Vector 7 Occ=1.000000D+00 E=-6.044805D-01
MO Center= 2.7D+00, -4.0D-13, -6.9D-13, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406296 2 N pz 45 0.349487 2 N pz
37 0.275644 2 N pz 40 0.238041 2 N py
44 0.204751 2 N py 36 0.161501 2 N py
8 -0.039587 1 Cs pz
Vector 8 Occ=1.000000D+00 E=-5.500297D-01
MO Center= 2.6D+00, -2.3D-12, -1.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.449591 2 N px 43 0.425616 2 N px
35 0.307412 2 N px 6 0.180964 1 Cs px
5 0.172514 1 Cs s 4 -0.129309 1 Cs s
2 0.098194 1 Cs s 42 -0.070781 2 N s
38 0.062494 2 N s 30 -0.040835 1 Cs dyy
Vector 9 Occ=0.000000D+00 E=-3.251937D-01
MO Center= 2.7D+00, 3.0D-13, -5.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.367003 2 N py 44 0.367760 2 N py
36 0.238043 2 N py 41 -0.215018 2 N pz
45 -0.215470 2 N pz 37 -0.139458 2 N pz
48 0.098849 2 N py 22 0.062708 1 Cs dxy
49 -0.057913 2 N pz 16 0.043534 1 Cs dxy
Vector 10 Occ=0.000000D+00 E=-1.720889D-01
MO Center= -4.8D-01, 4.6D-11, 3.8D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.299727 1 Cs s 5 -0.556956 1 Cs s
3 -0.399814 1 Cs s 2 -0.336029 1 Cs s
1 0.186929 1 Cs s 27 0.159993 1 Cs dxx
32 0.155185 1 Cs dzz 30 0.152870 1 Cs dyy
42 -0.124786 2 N s 24 0.121703 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.146804D-01
MO Center= -1.2D+00, 7.6D-10, -1.4D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.766010 1 Cs px 21 -0.603406 1 Cs dxx
46 0.393538 2 N s 3 -0.353725 1 Cs s
42 -0.313781 2 N s 47 -0.291048 2 N px
25 -0.253485 1 Cs dyz 6 -0.205711 1 Cs px
5 0.203542 1 Cs s 2 0.167434 1 Cs s
Vector 12 Occ=0.000000D+00 E=-1.132714D-01
MO Center= -3.6D-01, 3.2D-10, -3.8D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.549780 1 Cs dzz 24 0.545775 1 Cs dyy
25 0.405155 1 Cs dyz 20 -0.268300 1 Cs dzz
18 0.258582 1 Cs dyy 30 0.226991 1 Cs dyy
32 -0.218800 1 Cs dzz 19 0.194617 1 Cs dyz
31 0.165149 1 Cs dyz 12 -0.035439 1 Cs px
Vector 13 Occ=0.000000D+00 E=-1.131193D-01
MO Center= -4.0D-01, -9.7D-11, -1.4D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.068230 1 Cs dyz 19 0.513848 1 Cs dyz
31 0.435404 1 Cs dyz 26 0.202013 1 Cs dzz
5 0.193176 1 Cs s 12 0.192427 1 Cs px
24 -0.179761 1 Cs dyy 21 -0.156619 1 Cs dxx
20 0.117980 1 Cs dzz 30 -0.103628 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.119851D-01
MO Center= 2.9D-01, -3.3D-10, 4.2D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.830128 1 Cs pz 13 0.487275 1 Cs py
8 -0.207273 1 Cs pz 29 0.173814 1 Cs dxz
7 -0.121670 1 Cs py 23 0.102269 1 Cs dxz
28 0.102049 1 Cs dxy 17 0.063352 1 Cs dxz
45 -0.062468 2 N pz 22 0.060184 1 Cs dxy
Vector 15 Occ=0.000000D+00 E=-1.104530D-01
MO Center= -3.6D-01, -1.6D-10, 1.4D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.832229 1 Cs py 14 -0.488539 1 Cs pz
7 -0.214615 1 Cs py 22 -0.139165 1 Cs dxy
8 0.125982 1 Cs pz 23 0.081866 1 Cs dxz
44 -0.067809 2 N py 16 -0.056656 1 Cs dxy
10 0.053156 1 Cs py 48 0.052197 2 N py
Vector 16 Occ=0.000000D+00 E=-1.082622D-01
MO Center= -8.6D-01, -2.2D-10, -4.4D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006168 1 Cs dxz 22 0.592095 1 Cs dxy
17 0.480771 1 Cs dxz 29 0.450391 1 Cs dxz
16 0.282892 1 Cs dxy 28 0.264968 1 Cs dxy
14 -0.127619 1 Cs pz 13 -0.074943 1 Cs py
45 -0.064610 2 N pz 41 -0.054716 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.075052D-01
MO Center= -2.2D-01, -5.2D-10, 3.1D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.025529 1 Cs dxy 23 -0.603392 1 Cs dxz
16 0.481291 1 Cs dxy 28 0.446112 1 Cs dxy
17 -0.283206 1 Cs dxz 29 -0.262564 1 Cs dxz
44 -0.120801 2 N py 40 -0.090669 2 N py
13 0.081110 1 Cs py 45 0.070956 2 N pz
Vector 18 Occ=0.000000D+00 E=-8.965078D-02
MO Center= 1.6D+00, 3.9D-12, 8.0D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.344742 1 Cs s 4 -2.352175 1 Cs s
30 -0.848874 1 Cs dyy 32 -0.838927 1 Cs dzz
21 0.705368 1 Cs dxx 12 0.590957 1 Cs px
3 0.506947 1 Cs s 42 -0.407274 2 N s
46 -0.227075 2 N s 18 -0.188684 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.210175D-02
MO Center= -1.1D+00, 1.4D-10, 1.7D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.409104 1 Cs s 4 -16.480560 1 Cs s
3 5.416422 1 Cs s 27 -3.854819 1 Cs dxx
30 -3.482736 1 Cs dyy 32 -3.459538 1 Cs dzz
2 -1.747437 1 Cs s 24 1.447051 1 Cs dyy
26 1.425084 1 Cs dzz 21 1.208960 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.563634D-02
MO Center= -4.4D-01, 2.5D-11, 5.5D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.506056 1 Cs dxz 28 0.884364 1 Cs dxy
23 -0.840874 1 Cs dxz 22 -0.493779 1 Cs dxy
17 -0.392541 1 Cs dxz 16 -0.230499 1 Cs dxy
49 0.095698 2 N pz 14 -0.081870 1 Cs pz
48 0.056259 2 N py 13 -0.048084 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.466985D-02
MO Center= -3.8D-01, 2.6D-11, -1.5D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.504044 1 Cs dxy 29 -0.883228 1 Cs dxz
22 -0.829556 1 Cs dxy 23 0.487129 1 Cs dxz
16 -0.382788 1 Cs dxy 17 0.224789 1 Cs dxz
48 0.119429 2 N py 13 -0.078956 1 Cs py
49 -0.070067 2 N pz 14 0.046355 1 Cs pz
Vector 22 Occ=0.000000D+00 E=-4.043800D-02
MO Center= -3.6D-01, 2.2D-11, 3.8D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.847282 1 Cs dyz 32 -0.812732 1 Cs dzz
30 0.793191 1 Cs dyy 25 -0.415742 1 Cs dyz
26 0.397946 1 Cs dzz 24 -0.389077 1 Cs dyy
19 -0.211253 1 Cs dyz 18 -0.201662 1 Cs dyy
20 0.198514 1 Cs dzz 5 0.042552 1 Cs s
Vector 23 Occ=0.000000D+00 E=-4.009658D-02
MO Center= -3.7D-01, 3.0D-11, -1.3D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.774350 1 Cs s 4 -1.610257 1 Cs s
31 -1.599188 1 Cs dyz 32 -0.831971 1 Cs dzz
25 0.781576 1 Cs dyz 3 0.571459 1 Cs s
19 0.397661 1 Cs dyz 26 0.389896 1 Cs dzz
27 -0.291449 1 Cs dxx 2 -0.211846 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.539421D-02
MO Center= -1.5D+00, -2.7D-11, -1.5D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.104851 1 Cs s 5 -2.946970 1 Cs s
3 -1.343413 1 Cs s 30 1.096767 1 Cs dyy
32 1.016561 1 Cs dzz 24 -0.677546 1 Cs dyy
26 -0.639629 1 Cs dzz 2 0.521013 1 Cs s
15 0.493375 1 Cs dxx 21 0.454434 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 4.575621D-03
MO Center= -4.3D-01, 1.4D-11, 2.3D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.630616 1 Cs s 4 75.504355 1 Cs s
3 -30.213036 1 Cs s 27 18.122935 1 Cs dxx
30 18.027066 1 Cs dyy 32 18.021111 1 Cs dzz
2 12.155122 1 Cs s 21 -8.206675 1 Cs dxx
24 -7.943654 1 Cs dyy 26 -7.942465 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.223790D-02
MO Center= 1.4D+00, 1.3D-10, 5.5D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 41.419631 1 Cs s 4 -34.416309 1 Cs s
3 10.098725 1 Cs s 30 -9.332010 1 Cs dyy
32 -9.326151 1 Cs dzz 27 -9.246120 1 Cs dxx
2 -3.996070 1 Cs s 24 2.615139 1 Cs dyy
26 2.615860 1 Cs dzz 46 2.529198 2 N s
Vector 27 Occ=0.000000D+00 E= 3.792182D-02
MO Center= 2.4D+00, -5.4D-10, 3.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.424410 2 N py 49 -0.833085 2 N pz
28 -0.778491 1 Cs dxy 13 -0.533777 1 Cs py
22 -0.503956 1 Cs dxy 44 -0.462126 2 N py
29 0.455295 1 Cs dxz 14 0.312174 1 Cs pz
23 0.294719 1 Cs dxz 45 0.270344 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.147599D-02
MO Center= 2.4D+00, -6.9D-11, -1.3D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.409231 2 N pz 48 0.824175 2 N py
29 -0.744442 1 Cs dxz 14 -0.535456 1 Cs pz
23 -0.527572 1 Cs dxz 28 -0.435394 1 Cs dxy
45 -0.399676 2 N pz 13 -0.313169 1 Cs py
22 -0.308572 1 Cs dxy 44 -0.233681 2 N py
Vector 29 Occ=0.000000D+00 E= 4.247726D-02
MO Center= 8.7D-01, 3.2D-10, -1.6D-10, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 88.102989 1 Cs s 4 -66.428406 1 Cs s
30 -20.526552 1 Cs dyy 32 -20.531324 1 Cs dzz
27 -19.691325 1 Cs dxx 3 17.336069 1 Cs s
2 -6.374334 1 Cs s 21 4.555027 1 Cs dxx
24 4.232632 1 Cs dyy 26 4.232950 1 Cs dzz
Vector 30 Occ=0.000000D+00 E= 5.488351D-02
MO Center= 1.6D+00, 2.0D-10, 1.1D-11, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.189168 1 Cs s 4 -75.454658 1 Cs s
3 22.461756 1 Cs s 27 -22.390271 1 Cs dxx
30 -21.649577 1 Cs dyy 32 -21.643703 1 Cs dzz
2 -8.466857 1 Cs s 24 5.607137 1 Cs dyy
26 5.605216 1 Cs dzz 21 5.419787 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.452288D-01
MO Center= -3.7D-01, 7.9D-12, 3.3D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.384586 1 Cs py 7 -0.932247 1 Cs py
11 -0.810348 1 Cs pz 8 0.545610 1 Cs pz
13 -0.448636 1 Cs py 14 0.262574 1 Cs pz
48 -0.263698 2 N py 28 0.195512 1 Cs dxy
49 0.154334 2 N pz 29 -0.114416 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.462946D-01
MO Center= -3.5D-01, 1.4D-11, 1.9D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.382878 1 Cs pz 8 -0.930408 1 Cs pz
10 0.809346 1 Cs py 7 -0.544533 1 Cs py
14 -0.436971 1 Cs pz 49 -0.285701 2 N pz
13 -0.255738 1 Cs py 29 0.209653 1 Cs dxz
48 -0.167208 2 N py 28 0.122712 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.898809D-01
MO Center= -3.8D-01, -1.9D-11, -1.0D-11, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.886104 1 Cs s 4 -2.384331 1 Cs s
42 1.769361 2 N s 3 1.316413 1 Cs s
32 -1.101217 1 Cs dzz 30 -1.092943 1 Cs dyy
46 -0.857247 2 N s 21 -0.830435 1 Cs dxx
15 0.739267 1 Cs dxx 20 -0.688292 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.092917D-01
MO Center= -3.5D-01, -7.8D-12, -3.6D-12, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.575891 1 Cs dyz 25 -1.413412 1 Cs dyz
31 0.578099 1 Cs dyz 18 0.415355 1 Cs dyy
20 -0.407452 1 Cs dzz 26 0.379469 1 Cs dzz
24 -0.358532 1 Cs dyy 30 0.176059 1 Cs dyy
32 -0.125554 1 Cs dzz 5 -0.119335 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.093109D-01
MO Center= -3.5D-01, -8.9D-12, -5.0D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.822051 1 Cs dyz 20 -0.794033 1 Cs dzz
18 0.781812 1 Cs dyy 25 0.737414 1 Cs dyz
24 -0.722751 1 Cs dyy 26 0.690900 1 Cs dzz
32 -0.328203 1 Cs dzz 31 -0.301836 1 Cs dyz
30 0.249974 1 Cs dyy 5 0.184639 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.155215D-01
MO Center= -3.9D-01, -4.5D-11, 2.7D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.542959 1 Cs dxy 22 -1.501191 1 Cs dxy
17 -0.903447 1 Cs dxz 23 0.878990 1 Cs dxz
28 0.451613 1 Cs dxy 29 -0.264434 1 Cs dxz
48 0.196493 2 N py 49 -0.115049 2 N pz
10 -0.096520 1 Cs py 7 0.057866 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.174711D-01
MO Center= -3.8D-01, -7.5D-11, -1.3D-10, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.540141 1 Cs dxz 23 -1.503307 1 Cs dxz
16 0.901795 1 Cs dxy 22 -0.880228 1 Cs dxy
29 0.451084 1 Cs dxz 28 0.264121 1 Cs dxy
49 0.194595 2 N pz 48 0.113944 2 N py
11 -0.108087 1 Cs pz 8 0.066389 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.910548D-01
MO Center= -2.5D-01, 8.3D-12, 1.3D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.417434 1 Cs s 4 -33.083077 1 Cs s
3 18.448006 1 Cs s 27 -11.842335 1 Cs dxx
30 -11.834421 1 Cs dyy 32 -11.833099 1 Cs dzz
2 -9.704257 1 Cs s 15 -3.547956 1 Cs dxx
18 -3.308258 1 Cs dyy 20 -3.300908 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.422671D-01
MO Center= -1.2D-01, 5.0D-12, 5.3D-12, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.545977 1 Cs s 4 -4.548710 1 Cs s
46 2.652700 2 N s 9 -2.631132 1 Cs px
3 2.056748 1 Cs s 21 -2.035636 1 Cs dxx
30 -1.846243 1 Cs dyy 32 -1.845553 1 Cs dzz
27 -1.597281 1 Cs dxx 47 -1.538076 2 N px
Vector 40 Occ=0.000000D+00 E= 5.184812D-01
MO Center= 2.6D+00, 3.1D-11, 3.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.388452 2 N s 4 3.379614 1 Cs s
38 -3.223053 2 N s 46 -3.233161 2 N s
5 -2.687019 1 Cs s 3 -2.105762 1 Cs s
56 -1.656265 2 N dxx 59 -1.620874 2 N dyy
61 -1.619642 2 N dzz 2 1.003742 1 Cs s
Vector 41 Occ=0.000000D+00 E= 6.383023D-01
MO Center= 2.6D+00, -7.0D-12, -9.0D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.503052 2 N pz 44 0.881097 2 N py
49 -0.884943 2 N pz 41 -0.734983 2 N pz
48 -0.518754 2 N py 40 -0.430856 2 N py
29 0.317601 1 Cs dxz 37 -0.224180 2 N pz
28 0.186181 1 Cs dxy 14 0.175357 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.560948D-01
MO Center= 2.6D+00, -4.6D-12, 4.0D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.481471 2 N py 45 -0.868462 2 N pz
48 -0.858900 2 N py 40 -0.771799 2 N py
49 0.503505 2 N pz 41 0.452435 2 N pz
28 0.305541 1 Cs dxy 36 -0.228008 2 N py
29 -0.179112 1 Cs dxz 13 0.169187 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.975421D-01
MO Center= 2.8D+00, 2.9D-12, 7.4D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.773918 2 N px 3 1.136192 1 Cs s
5 -1.014155 1 Cs s 39 -0.867611 2 N px
4 0.859248 1 Cs s 2 -0.711702 1 Cs s
47 -0.714283 2 N px 46 -0.581526 2 N s
42 0.455496 2 N s 9 0.407665 1 Cs px
Vector 44 Occ=0.000000D+00 E= 8.401989D-01
MO Center= 2.7D+00, 1.7D-12, -6.3D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.843919 2 N dyz 59 0.753424 2 N dyy
61 -0.753446 2 N dzz 25 -0.048763 1 Cs dyz
24 -0.043539 1 Cs dyy 26 0.043535 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.472425D-01
MO Center= 2.7D+00, 8.8D-12, -1.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508678 2 N dyz 59 -0.428452 2 N dyy
61 0.416460 2 N dzz 25 -0.086445 1 Cs dyz
46 -0.045140 2 N s 42 0.042784 2 N s
19 0.038040 1 Cs dyz 26 -0.027122 1 Cs dzz
9 0.025017 1 Cs px
Vector 46 Occ=0.000000D+00 E= 8.844571D-01
MO Center= 2.7D+00, -2.0D-12, 5.8D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.499752 2 N dxy 58 -0.877412 2 N dxz
22 0.296494 1 Cs dxy 48 -0.197498 2 N py
23 -0.173458 1 Cs dxz 44 0.158845 2 N py
10 0.141960 1 Cs py 49 0.115545 2 N pz
45 -0.092936 2 N pz 11 -0.083051 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 8.878378D-01
MO Center= 2.7D+00, 5.8D-12, 1.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.500457 2 N dxz 57 0.877828 2 N dxy
23 0.299964 1 Cs dxz 49 -0.195432 2 N pz
22 0.175493 1 Cs dxy 45 0.150882 2 N pz
11 0.143523 1 Cs pz 48 -0.114335 2 N py
44 0.088267 2 N py 10 0.083968 1 Cs py
Vector 48 Occ=0.000000D+00 E= 9.830238D-01
MO Center= 2.4D+00, -5.7D-12, -2.3D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.180892 2 N s 5 1.173006 1 Cs s
56 1.075909 2 N dxx 4 -1.011656 1 Cs s
9 -1.002986 1 Cs px 47 -0.659326 2 N px
42 -0.556371 2 N s 15 -0.503483 1 Cs dxx
21 -0.502990 1 Cs dxx 3 0.481977 1 Cs s
Vector 49 Occ=0.000000D+00 E= 1.223928D+00
MO Center= -3.0D-01, 5.8D-12, 6.1D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.942467 1 Cs s 5 23.736527 1 Cs s
4 -15.510581 1 Cs s 2 -10.561562 1 Cs s
18 -6.597452 1 Cs dyy 20 -6.597480 1 Cs dzz
15 -6.531643 1 Cs dxx 27 -5.557127 1 Cs dxx
30 -5.552699 1 Cs dyy 32 -5.552913 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.908581D+00
MO Center= 2.7D+00, 1.2D-12, -3.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.587778 2 N s 56 -2.767847 2 N dxx
59 -2.763049 2 N dyy 61 -2.767011 2 N dzz
46 -1.990118 2 N s 38 -1.729890 2 N s
4 0.658795 1 Cs s 34 -0.332887 2 N s
3 0.330677 1 Cs s 12 0.322580 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.585188D+00
MO Center= 2.7D+00, 3.5D-13, 7.2D-13, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.370531 2 N pz 37 -1.114599 2 N pz
45 -0.811324 2 N pz 40 0.806086 2 N py
36 -0.655589 2 N py 44 -0.477182 2 N py
49 0.354602 2 N pz 48 0.208561 2 N py
29 -0.114547 1 Cs dxz 28 -0.067371 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.605135D+00
MO Center= 2.7D+00, -2.2D-12, 1.4D-12, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.357608 2 N py 36 -1.120414 2 N py
41 -0.798532 2 N pz 44 -0.801314 2 N py
37 0.658987 2 N pz 45 0.471329 2 N pz
48 0.350928 2 N py 49 -0.206412 2 N pz
28 -0.113192 1 Cs dxy 29 0.066578 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.667532D+00
MO Center= 2.7D+00, 1.1D-12, -1.5D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.603801 2 N px 35 -1.297932 2 N px
43 -0.976068 2 N px 5 0.800643 1 Cs s
4 -0.540396 1 Cs s 47 0.329093 2 N px
27 -0.237075 1 Cs dxx 30 -0.187025 1 Cs dyy
32 -0.187026 1 Cs dzz 42 0.150672 2 N s
Vector 54 Occ=0.000000D+00 E= 4.439007D+00
MO Center= 2.7D+00, -2.3D-13, -3.8D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.656322 2 N dyz 60 -0.765587 2 N dyz
55 0.571176 2 N dzz 53 -0.431253 2 N dyy
61 -0.248789 2 N dzz 59 0.214732 2 N dyy
3 -0.153500 1 Cs s 50 -0.122042 2 N dxx
56 0.082321 2 N dxx 5 -0.079092 1 Cs s
Vector 55 Occ=0.000000D+00 E= 4.447410D+00
MO Center= 2.7D+00, 7.7D-13, -5.1D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.008004 2 N dyz 53 0.836575 2 N dyy
55 -0.830942 2 N dzz 60 -0.467946 2 N dyz
59 -0.387975 2 N dyy 61 0.386424 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.484588D+00
MO Center= 2.7D+00, -2.0D-14, 1.7D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.684640 2 N dxz 51 0.984715 2 N dxy
58 -0.791712 2 N dxz 57 -0.462773 2 N dxy
23 -0.094962 1 Cs dxz 22 -0.055507 1 Cs dxy
49 0.044021 2 N pz 11 -0.039729 1 Cs pz
48 0.025733 2 N py
Vector 57 Occ=0.000000D+00 E= 4.508538D+00
MO Center= 2.7D+00, -1.8D-12, 1.3D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.684647 2 N dxy 52 -0.984719 2 N dxz
57 -0.791888 2 N dxy 58 0.462881 2 N dxz
22 -0.095185 1 Cs dxy 23 0.055639 1 Cs dxz
48 0.043652 2 N py 10 -0.039805 1 Cs py
49 -0.025514 2 N pz
Vector 58 Occ=0.000000D+00 E= 4.556865D+00
MO Center= 2.7D+00, 1.7D-12, -1.8D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.318732 1 Cs s 50 1.123864 2 N dxx
5 0.691079 1 Cs s 2 -0.652460 1 Cs s
53 -0.617635 2 N dyy 56 -0.596848 2 N dxx
55 -0.511344 2 N dzz 46 -0.356119 2 N s
4 -0.339825 1 Cs s 18 -0.321352 1 Cs dyy
Vector 59 Occ=0.000000D+00 E= 1.224296D+01
MO Center= 2.7D+00, -1.2D-13, -1.4D-13, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.316500 2 N s 42 4.834409 2 N s
50 -3.211664 2 N dxx 53 -3.212140 2 N dyy
55 -3.210474 2 N dzz 56 -2.278480 2 N dxx
59 -2.275972 2 N dyy 61 -2.277083 2 N dzz
34 -1.881065 2 N s 46 -0.911473 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043849D+01
MO Center= -3.6D-01, 2.9D-13, 2.9D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.702400 1 Cs s 3 5.471716 1 Cs s
4 -3.983091 1 Cs s 1 -1.721961 1 Cs s
15 -1.545864 1 Cs dxx 18 -1.547868 1 Cs dyy
20 -1.547869 1 Cs dzz 2 -1.466904 1 Cs s
27 -1.319843 1 Cs dxx 30 -1.321658 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.837236D+01
MO Center= 2.7D+00, -2.6D-14, -2.8D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.314588 2 N s 42 5.105839 2 N s
34 -4.258868 2 N s 33 2.600172 2 N s
50 -2.382903 2 N dxx 53 -2.383530 2 N dyy
55 -2.383550 2 N dzz 56 -2.215426 2 N dxx
59 -2.212659 2 N dyy 61 -2.212693 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505314D+01
MO Center= 2.7D+00, -7.7D-15, -1.5D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560524 2 N s 34 0.458043 2 N s
42 0.028960 2 N s 38 0.025809 2 N s
Vector 2 Occ=1.000000D+00 E=-1.315260D+00
MO Center= -3.6D-01, 1.6D-12, 1.2D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.819529 1 Cs s 3 0.574325 1 Cs s
1 -0.513758 1 Cs s 5 0.245894 1 Cs s
4 -0.183347 1 Cs s 27 -0.056514 1 Cs dxx
30 -0.056413 1 Cs dyy 32 -0.056409 1 Cs dzz
15 -0.047292 1 Cs dxx 18 -0.044226 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.690311D-01
MO Center= 2.7D+00, -5.1D-13, 1.7D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.604472 2 N s 42 0.419173 2 N s
34 -0.198786 2 N s 33 -0.127981 2 N s
6 0.056208 1 Cs px 2 -0.049049 1 Cs s
59 0.031116 2 N dyy 56 0.027174 2 N dxx
43 -0.026642 2 N px
Vector 4 Occ=1.000000D+00 E=-7.686182D-01
MO Center= -3.6D-01, 2.0D-12, 1.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781302 1 Cs py 8 -0.457701 1 Cs pz
10 0.112228 1 Cs py 11 -0.065745 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.681596D-01
MO Center= -3.6D-01, 2.6D-12, 3.5D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781515 1 Cs pz 7 0.457825 1 Cs py
11 0.111957 1 Cs pz 10 0.065587 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.660939D-01
MO Center= -2.9D-01, -8.1D-13, 1.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.895302 1 Cs px 9 0.131060 1 Cs px
38 -0.074543 2 N s 42 -0.051229 2 N s
39 -0.039020 2 N px 43 -0.032018 2 N px
5 -0.026336 1 Cs s 35 -0.026220 2 N px
Vector 7 Occ=1.000000D+00 E=-5.175217D-01
MO Center= 2.6D+00, -1.2D-11, -5.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.444410 2 N px 39 0.429612 2 N px
35 0.298397 2 N px 5 0.219267 1 Cs s
6 0.174983 1 Cs px 4 -0.158811 1 Cs s
2 0.104732 1 Cs s 42 -0.067445 2 N s
38 0.065793 2 N s 30 -0.052089 1 Cs dyy
Vector 8 Occ=0.000000D+00 E=-3.037156D-01
MO Center= 2.7D+00, -4.8D-12, 2.9D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.377122 2 N py 40 0.341347 2 N py
36 0.224280 2 N py 45 -0.220931 2 N pz
41 -0.199972 2 N pz 48 0.136278 2 N py
37 -0.131391 2 N pz 49 -0.079836 2 N pz
22 0.074028 1 Cs dxy 16 0.052627 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.602217D-01
MO Center= 2.6D+00, 9.0D-13, 3.0D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.366102 2 N pz 41 0.302919 2 N pz
44 0.214473 2 N py 37 0.207139 2 N pz
49 0.205890 2 N pz 40 0.177460 2 N py
36 0.121349 2 N py 48 0.120618 2 N py
23 0.108878 1 Cs dxz 17 0.075220 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.719147D-01
MO Center= -4.6D-01, 4.8D-11, 2.1D-11, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.077437 1 Cs s 5 -0.444435 1 Cs s
2 -0.348520 1 Cs s 3 -0.349136 1 Cs s
1 0.188230 1 Cs s 24 0.165417 1 Cs dyy
26 0.161656 1 Cs dzz 42 -0.155531 2 N s
27 0.137345 1 Cs dxx 30 0.132514 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.143478D-01
MO Center= -1.2D+00, -4.6D-11, 5.0D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.718269 1 Cs px 5 0.631327 1 Cs s
46 0.561263 2 N s 21 -0.542589 1 Cs dxx
4 -0.530810 1 Cs s 42 -0.364935 2 N s
47 -0.330173 2 N px 25 -0.222517 1 Cs dyz
6 -0.210274 1 Cs px 24 0.195999 1 Cs dyy
Vector 12 Occ=0.000000D+00 E=-1.125683D-01
MO Center= -3.6D-01, -5.1D-11, -1.8D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.589855 1 Cs dzz 24 0.567190 1 Cs dyy
25 0.292261 1 Cs dyz 20 -0.283005 1 Cs dzz
18 0.270163 1 Cs dyy 30 0.206677 1 Cs dyy
32 -0.204121 1 Cs dzz 19 0.139680 1 Cs dyz
31 0.104681 1 Cs dyz 12 -0.044250 1 Cs px
Vector 13 Occ=0.000000D+00 E=-1.124726D-01
MO Center= -3.9D-01, -6.4D-11, -2.0D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.136611 1 Cs dyz 19 0.542937 1 Cs dyz
31 0.402652 1 Cs dyz 26 0.174632 1 Cs dzz
12 0.150356 1 Cs px 46 0.148563 2 N s
21 -0.114803 1 Cs dxx 24 -0.096313 1 Cs dyy
42 -0.089429 2 N s 20 0.086716 1 Cs dzz
Vector 14 Occ=0.000000D+00 E=-1.088948D-01
MO Center= -1.4D+00, -2.5D-11, 1.6D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.696914 1 Cs py 22 -0.593950 1 Cs dxy
14 -0.407628 1 Cs pz 23 0.347439 1 Cs dxz
16 -0.269406 1 Cs dxy 28 -0.195089 1 Cs dxy
7 -0.188208 1 Cs py 17 0.157591 1 Cs dxz
29 0.114106 1 Cs dxz 8 0.110086 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.077875D-01
MO Center= -1.6D+00, -1.9D-10, -2.3D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.687569 1 Cs dxz 14 0.634880 1 Cs pz
22 -0.401987 1 Cs dxy 13 0.371452 1 Cs py
17 -0.310921 1 Cs dxz 29 -0.254039 1 Cs dxz
16 -0.181778 1 Cs dxy 8 -0.177142 1 Cs pz
28 -0.148529 1 Cs dxy 7 -0.103637 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.048333D-01
MO Center= 7.7D-01, 2.2D-10, -1.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.869058 1 Cs dxy 23 -0.508678 1 Cs dxz
13 0.459203 1 Cs py 16 0.408911 1 Cs dxy
28 0.372438 1 Cs dxy 14 -0.269051 1 Cs pz
17 -0.239354 1 Cs dxz 29 -0.217986 1 Cs dxz
44 -0.152546 2 N py 7 -0.111877 1 Cs py
Vector 17 Occ=0.000000D+00 E=-9.823971D-02
MO Center= 8.1D-01, -1.2D-10, -2.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.840342 1 Cs dxz 14 0.553343 1 Cs pz
22 0.492110 1 Cs dxy 17 0.385912 1 Cs dxz
13 0.323952 1 Cs py 29 0.305511 1 Cs dxz
16 0.225986 1 Cs dxy 28 0.178928 1 Cs dxy
45 -0.168488 2 N pz 8 -0.133012 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.078075D-02
MO Center= 1.5D+00, 6.7D-11, 2.8D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.013074 1 Cs s 4 -3.138662 1 Cs s
32 -1.011221 1 Cs dzz 30 -0.998132 1 Cs dyy
21 0.769072 1 Cs dxx 3 0.711812 1 Cs s
12 0.490531 1 Cs px 42 -0.472381 2 N s
27 -0.296670 1 Cs dxx 18 -0.204787 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-5.958082D-02
MO Center= -1.1D+00, 1.7D-10, 1.4D-10, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.521390 1 Cs s 4 -18.286769 1 Cs s
3 6.082118 1 Cs s 27 -4.232167 1 Cs dxx
32 -3.994028 1 Cs dzz 30 -3.949097 1 Cs dyy
2 -2.016324 1 Cs s 26 1.634277 1 Cs dzz
24 1.606219 1 Cs dyy 21 1.347607 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.297198D-02
MO Center= -3.0D-01, -4.7D-12, -6.5D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.505316 1 Cs dxy 29 -0.879760 1 Cs dxz
22 -0.818482 1 Cs dxy 23 0.478412 1 Cs dxz
16 -0.376061 1 Cs dxy 17 0.219816 1 Cs dxz
48 0.135933 2 N py 49 -0.079516 2 N pz
13 -0.066126 1 Cs py 44 -0.043990 2 N py
Vector 21 Occ=0.000000D+00 E=-3.989935D-02
MO Center= -2.3D-01, 7.0D-11, 1.2D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.530829 1 Cs dxz 28 0.894773 1 Cs dxy
23 -0.781028 1 Cs dxz 22 -0.456446 1 Cs dxy
17 -0.362750 1 Cs dxz 16 -0.211995 1 Cs dxy
49 0.108351 2 N pz 48 0.063252 2 N py
45 -0.042216 2 N pz 14 -0.031310 1 Cs pz
Vector 22 Occ=0.000000D+00 E=-3.601879D-02
MO Center= -4.9D-01, -2.3D-11, 3.2D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -2.653626 1 Cs s 4 2.573743 1 Cs s
31 -1.461658 1 Cs dyz 30 1.149824 1 Cs dyy
3 -1.038307 1 Cs s 25 0.684729 1 Cs dyz
24 -0.589070 1 Cs dyy 2 0.400105 1 Cs s
19 0.356050 1 Cs dyz 32 0.258858 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-3.562194D-02
MO Center= -3.6D-01, 1.5D-11, 3.1D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.942179 1 Cs dyz 32 -0.804950 1 Cs dzz
30 0.758457 1 Cs dyy 25 -0.439882 1 Cs dyz
26 0.377675 1 Cs dzz 24 -0.351422 1 Cs dyy
19 -0.229173 1 Cs dyz 18 -0.192900 1 Cs dyy
20 0.187186 1 Cs dzz 5 0.083158 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.361566D-02
MO Center= -1.2D+00, -1.2D-10, -2.8D-11, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.101561 1 Cs dxx 21 -0.668529 1 Cs dxx
5 -0.556279 1 Cs s 31 -0.545958 1 Cs dyz
32 -0.451988 1 Cs dzz 26 0.423786 1 Cs dzz
15 -0.336923 1 Cs dxx 3 0.316626 1 Cs s
24 0.284379 1 Cs dyy 25 0.251923 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.980582D-03
MO Center= 4.1D-02, 1.4D-11, 2.6D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -67.398576 1 Cs s 4 61.733020 1 Cs s
3 -25.520233 1 Cs s 27 14.683472 1 Cs dxx
30 14.710095 1 Cs dyy 32 14.718532 1 Cs dzz
2 10.299089 1 Cs s 21 -7.184606 1 Cs dxx
24 -6.633526 1 Cs dyy 26 -6.637174 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.441470D-02
MO Center= 1.0D+00, 8.9D-11, 4.9D-11, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 68.992069 1 Cs s 4 -60.006825 1 Cs s
3 20.451312 1 Cs s 27 -15.395126 1 Cs dxx
30 -15.293260 1 Cs dyy 32 -15.308160 1 Cs dzz
2 -8.119032 1 Cs s 24 5.400703 1 Cs dyy
26 5.404563 1 Cs dzz 21 4.766587 1 Cs dxx
Vector 27 Occ=0.000000D+00 E= 3.590875D-02
MO Center= 2.4D+00, 1.6D-10, -6.8D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.416488 2 N py 49 -0.829251 2 N pz
28 -0.797044 1 Cs dxy 13 -0.529219 1 Cs py
22 -0.488829 1 Cs dxy 44 -0.470381 2 N py
29 0.466662 1 Cs dxz 14 0.309827 1 Cs pz
23 0.286169 1 Cs dxz 45 0.275357 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.086840D-02
MO Center= 2.4D+00, -2.1D-10, -3.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.403667 2 N pz 48 0.821738 2 N py
29 -0.762778 1 Cs dxz 14 -0.516279 1 Cs pz
45 -0.498466 2 N pz 23 -0.470454 1 Cs dxz
28 -0.446503 1 Cs dxy 13 -0.302235 1 Cs py
44 -0.291829 2 N py 22 -0.275416 1 Cs dxy
Vector 29 Occ=0.000000D+00 E= 4.388501D-02
MO Center= 1.4D+00, 1.5D-11, 3.0D-10, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 69.530486 1 Cs s 4 -51.132004 1 Cs s
30 -16.353782 1 Cs dyy 32 -16.344468 1 Cs dzz
27 -15.378643 1 Cs dxx 3 12.165101 1 Cs s
2 -4.385422 1 Cs s 21 3.193794 1 Cs dxx
24 2.930256 1 Cs dyy 26 2.927593 1 Cs dzz
Vector 30 Occ=0.000000D+00 E= 5.322267D-02
MO Center= 1.0D+00, 3.6D-11, 1.0D-10, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 105.413679 1 Cs s 4 -82.988047 1 Cs s
27 -24.652875 1 Cs dxx 3 24.390505 1 Cs s
30 -24.055330 1 Cs dyy 32 -24.059634 1 Cs dzz
2 -9.160516 1 Cs s 24 6.080700 1 Cs dyy
26 6.081154 1 Cs dzz 21 5.983883 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.455300D-01
MO Center= -3.7D-01, 7.1D-12, 7.7D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.384955 1 Cs py 7 -0.932661 1 Cs py
11 -0.810869 1 Cs pz 8 0.546059 1 Cs pz
13 -0.459374 1 Cs py 14 0.268961 1 Cs pz
48 -0.242127 2 N py 28 0.178014 1 Cs dxy
49 0.141754 2 N pz 29 -0.104223 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.467008D-01
MO Center= -3.5D-01, 1.8D-11, 3.2D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.385121 1 Cs pz 8 -0.931885 1 Cs pz
10 0.810966 1 Cs py 7 -0.545604 1 Cs py
14 -0.463922 1 Cs pz 13 -0.271614 1 Cs py
49 -0.239102 2 N pz 29 0.165909 1 Cs dxz
48 -0.139998 2 N py 28 0.097139 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.886954D-01
MO Center= -4.3D-01, 1.0D-11, 4.7D-12, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.974507 1 Cs s 4 -3.984477 1 Cs s
3 2.022923 1 Cs s 30 -1.574241 1 Cs dyy
42 1.577802 2 N s 32 -1.569497 1 Cs dzz
27 -1.083707 1 Cs dxx 2 -0.997846 1 Cs s
18 -0.806856 1 Cs dyy 20 -0.789866 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.094411D-01
MO Center= -3.5D-01, -5.7D-12, -8.9D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.711407 1 Cs dyz 25 -1.537059 1 Cs dyz
31 0.635198 1 Cs dyz 18 0.253914 1 Cs dyy
5 -0.250080 1 Cs s 24 -0.229063 1 Cs dyy
20 -0.224679 1 Cs dzz 26 0.200844 1 Cs dzz
4 0.172759 1 Cs s 30 0.150658 1 Cs dyy
Vector 35 Occ=0.000000D+00 E= 2.094586D-01
MO Center= -3.5D-01, -3.5D-12, -9.2D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.870309 1 Cs dzz 18 0.841089 1 Cs dyy
26 0.782733 1 Cs dzz 24 -0.754621 1 Cs dyy
19 -0.478283 1 Cs dyz 25 0.429573 1 Cs dyz
32 -0.379466 1 Cs dzz 30 0.255879 1 Cs dyy
5 0.250185 1 Cs s 31 -0.177439 1 Cs dyz
Vector 36 Occ=0.000000D+00 E= 2.153306D-01
MO Center= -3.9D-01, -3.3D-11, 1.9D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.551051 1 Cs dxy 22 -1.507826 1 Cs dxy
17 -0.890434 1 Cs dxz 23 0.865612 1 Cs dxz
28 0.455288 1 Cs dxy 29 -0.261387 1 Cs dxz
48 0.197269 2 N py 49 -0.113206 2 N pz
10 -0.093481 1 Cs py 7 0.055740 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.154300D-01
MO Center= -3.9D-01, -9.4D-11, -1.6D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.551470 1 Cs dxz 23 -1.509149 1 Cs dxz
16 0.890688 1 Cs dxy 22 -0.866399 1 Cs dxy
29 0.455526 1 Cs dxz 28 0.261501 1 Cs dxy
49 0.200276 2 N pz 48 0.115020 2 N py
11 -0.093047 1 Cs pz 8 0.055365 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.900244D-01
MO Center= -2.4D-01, 1.1D-11, 8.8D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 50.287718 1 Cs s 4 -33.029915 1 Cs s
3 18.353536 1 Cs s 27 -11.831944 1 Cs dxx
30 -11.794834 1 Cs dyy 32 -11.793346 1 Cs dzz
2 -9.635847 1 Cs s 15 -3.555707 1 Cs dxx
18 -3.272737 1 Cs dyy 20 -3.272087 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.380558D-01
MO Center= -1.7D-01, 1.1D-12, 2.1D-12, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.888596 1 Cs s 4 -5.172505 1 Cs s
9 -2.602522 1 Cs px 3 2.525229 1 Cs s
46 2.370165 2 N s 30 -2.183327 1 Cs dyy
32 -2.182690 1 Cs dzz 21 -2.082265 1 Cs dxx
27 -1.890172 1 Cs dxx 2 -1.706007 1 Cs s
Vector 40 Occ=0.000000D+00 E= 5.141268D-01
MO Center= 2.5D+00, 4.6D-11, 3.5D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.600661 2 N s 4 3.884406 1 Cs s
46 -3.414080 2 N s 5 -3.360354 1 Cs s
38 -3.276496 2 N s 3 -2.264929 1 Cs s
56 -1.701134 2 N dxx 59 -1.680089 2 N dyy
61 -1.679503 2 N dzz 27 1.098327 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.583793D-01
MO Center= 2.6D+00, -9.5D-12, 4.8D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.480342 2 N py 45 -0.867222 2 N pz
48 -0.869842 2 N py 40 -0.790377 2 N py
49 0.509577 2 N pz 41 0.463022 2 N pz
28 0.308446 1 Cs dxy 36 -0.224537 2 N py
29 -0.180698 1 Cs dxz 13 0.170584 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.740348D-01
MO Center= 2.7D+00, -6.8D-12, -1.9D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.481382 2 N pz 49 -0.880692 2 N pz
44 0.867830 2 N py 41 -0.813334 2 N pz
48 -0.515930 2 N py 40 -0.476472 2 N py
29 0.307147 1 Cs dxz 37 -0.217056 2 N pz
28 0.179931 1 Cs dxy 14 0.170401 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 7.007897D-01
MO Center= 2.8D+00, 9.8D-12, 6.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.768376 2 N px 3 1.131558 1 Cs s
5 -1.032298 1 Cs s 39 -0.882982 2 N px
4 0.876666 1 Cs s 47 -0.712823 2 N px
2 -0.704004 1 Cs s 46 -0.605552 2 N s
42 0.512257 2 N s 9 0.402169 1 Cs px
Vector 44 Occ=0.000000D+00 E= 8.665511D-01
MO Center= 2.7D+00, -3.3D-11, 2.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.504102 2 N dyz 59 -0.498974 2 N dyy
61 0.344429 2 N dzz 3 -0.223237 1 Cs s
5 -0.203784 1 Cs s 2 0.138027 1 Cs s
4 0.124199 1 Cs s 9 -0.123373 1 Cs px
46 0.122288 2 N s 56 0.094776 2 N dxx
Vector 45 Occ=0.000000D+00 E= 8.695478D-01
MO Center= 2.7D+00, -1.1D-11, 7.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.849110 2 N dyz 59 0.757124 2 N dyy
61 -0.757150 2 N dzz 25 -0.047552 1 Cs dyz
24 -0.042404 1 Cs dyy 26 0.042404 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.851265D-01
MO Center= 2.7D+00, 4.2D-11, -2.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.503995 2 N dxy 58 -0.881099 2 N dxz
22 0.299781 1 Cs dxy 48 -0.201078 2 N py
23 -0.175624 1 Cs dxz 44 0.161703 2 N py
10 0.143402 1 Cs py 49 0.117800 2 N pz
45 -0.094733 2 N pz 11 -0.084011 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 9.099928D-01
MO Center= 2.7D+00, 1.3D-11, 3.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.506680 2 N dxz 57 0.882671 2 N dxy
23 0.293109 1 Cs dxz 49 -0.195654 2 N pz
22 0.171714 1 Cs dxy 45 0.154624 2 N pz
11 0.140117 1 Cs pz 48 -0.114621 2 N py
44 0.090584 2 N py 10 0.082086 1 Cs py
Vector 48 Occ=0.000000D+00 E= 9.931415D-01
MO Center= 2.4D+00, -6.5D-12, -1.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.409204 1 Cs s 4 -1.154563 1 Cs s
46 1.157601 2 N s 56 1.078592 2 N dxx
9 -0.982546 1 Cs px 3 0.693445 1 Cs s
47 -0.651141 2 N px 42 -0.583411 2 N s
15 -0.549933 1 Cs dxx 21 -0.496382 1 Cs dxx
Vector 49 Occ=0.000000D+00 E= 1.223196D+00
MO Center= -3.0D-01, 6.3D-12, 6.5D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.912995 1 Cs s 5 23.740100 1 Cs s
4 -15.515313 1 Cs s 2 -10.548200 1 Cs s
18 -6.589790 1 Cs dyy 20 -6.589714 1 Cs dzz
15 -6.524185 1 Cs dxx 27 -5.558129 1 Cs dxx
30 -5.553425 1 Cs dyy 32 -5.553310 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.915273D+00
MO Center= 2.7D+00, -5.4D-13, 1.5D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.506064 2 N s 56 -2.750980 2 N dxx
59 -2.738711 2 N dyy 61 -2.744986 2 N dzz
46 -2.020677 2 N s 38 -1.681127 2 N s
4 0.664381 1 Cs s 3 0.489479 1 Cs s
34 -0.335460 2 N s 12 0.325492 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.624374D+00
MO Center= 2.7D+00, 5.3D-12, -3.1D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.352016 2 N py 36 -1.123949 2 N py
41 -0.792152 2 N pz 44 -0.792685 2 N py
37 0.658528 2 N pz 45 0.464437 2 N pz
48 0.348797 2 N py 49 -0.204362 2 N pz
28 -0.112412 1 Cs dxy 29 0.065863 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.674027D+00
MO Center= 2.7D+00, -5.6D-12, 5.8D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.600247 2 N px 35 -1.299260 2 N px
43 -0.970168 2 N px 5 0.810478 1 Cs s
4 -0.546396 1 Cs s 47 0.327637 2 N px
27 -0.239270 1 Cs dxx 30 -0.189364 1 Cs dyy
32 -0.189354 1 Cs dzz 42 0.150685 2 N s
Vector 53 Occ=0.000000D+00 E= 3.681812D+00
MO Center= 2.7D+00, 1.0D-12, 1.6D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.342967 2 N pz 37 -1.126531 2 N pz
40 0.786852 2 N py 45 -0.777040 2 N pz
36 -0.660040 2 N py 44 -0.455273 2 N py
49 0.343577 2 N pz 48 0.201304 2 N py
29 -0.110452 1 Cs dxz 28 -0.064714 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.535734D+00
MO Center= 2.7D+00, -5.8D-12, 2.9D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.462201 2 N dyz 53 -0.703809 2 N dyy
3 0.669771 1 Cs s 60 -0.667254 2 N dyz
50 0.569494 2 N dxx 5 0.354714 1 Cs s
2 -0.331212 1 Cs s 56 -0.309850 2 N dxx
59 0.309779 2 N dyy 46 -0.183696 2 N s
Vector 55 Occ=0.000000D+00 E= 4.542427D+00
MO Center= 2.7D+00, 1.0D-11, -5.5D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683965 2 N dxy 52 -0.985914 2 N dxz
57 -0.781851 2 N dxy 58 0.457752 2 N dxz
22 -0.094127 1 Cs dxy 23 0.055109 1 Cs dxz
48 0.043719 2 N py 10 -0.039344 1 Cs py
49 -0.025596 2 N pz
Vector 56 Occ=0.000000D+00 E= 4.550100D+00
MO Center= 2.7D+00, -6.2D-13, -8.9D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.959850 2 N dyz 55 -0.850046 2 N dzz
53 0.845691 2 N dyy 60 -0.437179 2 N dyz
61 0.387133 2 N dzz 59 -0.385204 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.599087D+00
MO Center= 2.7D+00, -8.0D-12, -1.5D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683960 2 N dxz 51 0.985911 2 N dxy
58 -0.778253 2 N dxz 57 -0.455645 2 N dxy
23 -0.093324 1 Cs dxz 22 -0.054638 1 Cs dxy
49 0.043226 2 N pz 11 -0.038992 1 Cs pz
48 0.025308 2 N py
Vector 58 Occ=0.000000D+00 E= 4.602818D+00
MO Center= 2.7D+00, 4.7D-12, 1.8D-11, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.134479 1 Cs s 50 0.981712 2 N dxx
54 -0.858552 2 N dyz 55 -0.724971 2 N dzz
5 0.589653 1 Cs s 2 -0.561235 1 Cs s
56 -0.479611 2 N dxx 60 0.387844 2 N dyz
61 0.356028 2 N dzz 4 -0.296736 1 Cs s
Vector 59 Occ=0.000000D+00 E= 1.229231D+01
MO Center= 2.7D+00, -1.4D-13, -1.2D-13, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.309144 2 N s 42 4.837297 2 N s
50 -3.207921 2 N dxx 53 -3.209320 2 N dyy
55 -3.210344 2 N dzz 56 -2.279492 2 N dxx
59 -2.274762 2 N dyy 61 -2.274182 2 N dzz
34 -1.876963 2 N s 46 -0.916934 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043846D+01
MO Center= -3.6D-01, 3.2D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.702549 1 Cs s 3 5.471530 1 Cs s
4 -3.983162 1 Cs s 1 -1.721959 1 Cs s
15 -1.545828 1 Cs dxx 18 -1.547823 1 Cs dyy
20 -1.547822 1 Cs dzz 2 -1.466815 1 Cs s
27 -1.319867 1 Cs dxx 30 -1.321698 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.840555D+01
MO Center= 2.7D+00, -2.9D-14, -2.4D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.321406 2 N s 42 5.113475 2 N s
34 -4.260872 2 N s 33 2.599951 2 N s
50 -2.386145 2 N dxx 53 -2.386556 2 N dyy
55 -2.386453 2 N dzz 56 -2.218495 2 N dxx
59 -2.215560 2 N dyy 61 -2.215550 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 0.999 0.955 0.999 0.998 0.999
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 14 15 16 18 19 21
overlap 0.998 0.994 0.992 0.731 0.886 0.747 0.885 0.995 0.992 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 22 24 25 26 27 28 29 30
overlap 0.999 0.998 0.899 0.902 0.934 0.927 0.999 0.980 0.976 0.981
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 0.999 0.998 0.978 0.978 1.000 1.000 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.991 1.000 1.000 0.992 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 56 57 55 58 59 60
overlap 0.999 1.000 1.000 0.800 1.000 1.000 1.000 0.801 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.12098970 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 425.950693018163 0.000000000000
0.000000000000 0.000000000000 425.950693018163
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.360160 -17.642950 -12.527935 29.810724
1 0 1 0 0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.667543 -115.017700 -88.584052 187.934209
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.771285 -8.234907 -7.536378 0.000000
2 0 1 1 -0.435742 -0.456150 0.020409 0.000000
2 0 0 2 -16.259739 -8.746241 -7.513497 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.673700 0.000000 0.000000 0.008727 0.000000 0.000000
2 N 5.124860 0.000000 0.000000 -0.008727 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.19 |
----------------------------------------
| WALL | 0.02 | 0.23 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -74.41662446 -3.9D-04 0.00873 0.00873 0.01419 0.02457 20.8
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 3.06847 -0.00873
Restricting large step in mode 1 eval= 2.2D-02 step= 3.9D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 22.1
Time prior to 1st pass: 22.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4182741540 -8.47D+01 5.92D-04 3.34D-04 22.9
8.93D-04 4.72D-04
d= 0,ls=0.0,diis 2 -74.4184041951 -1.30D-04 1.00D-04 2.80D-06 23.5
9.40D-05 2.45D-06
d= 0,ls=0.0,diis 3 -74.4184074678 -3.27D-06 2.12D-05 8.65D-08 24.1
1.81D-05 1.48D-07
d= 0,ls=0.0,diis 4 -74.4184076224 -1.55D-07 5.53D-06 3.05D-08 24.8
4.32D-06 1.27D-08
Total DFT energy = -74.418407622372
One electron energy = -124.636544180469
Coulomb energy = 49.551932887323
Exchange-Corr. energy = -9.664103121838
Nuclear repulsion energy = 10.330306792612
Numeric. integr. density = 15.000001779551
Total iterative time = 2.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.506170D+01
MO Center= 2.8D+00, -3.3D-15, -3.9D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560283 2 N s 34 0.457548 2 N s
42 0.030898 2 N s 38 0.027442 2 N s
Vector 2 Occ=1.000000D+00 E=-1.316721D+00
MO Center= -4.4D-01, 2.2D-13, -4.0D-14, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.820855 1 Cs s 3 0.573024 1 Cs s
1 -0.513987 1 Cs s 5 0.249674 1 Cs s
4 -0.186125 1 Cs s 27 -0.057334 1 Cs dxx
30 -0.057311 1 Cs dyy 32 -0.057296 1 Cs dzz
15 -0.046756 1 Cs dxx 18 -0.044089 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.038961D+00
MO Center= 2.8D+00, 7.2D-12, -5.6D-12, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.640382 2 N s 42 0.396528 2 N s
34 -0.206261 2 N s 33 -0.130183 2 N s
61 0.033976 2 N dzz 2 -0.031037 1 Cs s
59 0.029861 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.697817D-01
MO Center= -4.4D-01, 9.3D-13, -3.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782111 1 Cs py 8 -0.458154 1 Cs pz
10 0.111253 1 Cs py 11 -0.065171 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.694976D-01
MO Center= -4.4D-01, 1.1D-12, 1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782293 1 Cs pz 7 0.458260 1 Cs py
11 0.110728 1 Cs pz 10 0.064863 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.678101D-01
MO Center= -4.0D-01, 3.1D-12, -1.9D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.899833 1 Cs px 9 0.130807 1 Cs px
38 -0.046669 2 N s 39 -0.034361 2 N px
43 -0.027585 2 N px
Vector 7 Occ=1.000000D+00 E=-5.970176D-01
MO Center= 2.8D+00, 7.8D-13, -9.9D-13, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406871 2 N pz 45 0.348335 2 N pz
37 0.275953 2 N pz 40 0.238443 2 N py
44 0.204132 2 N py 36 0.161726 2 N py
8 -0.028631 1 Cs pz
Vector 8 Occ=1.000000D+00 E=-5.434886D-01
MO Center= 2.7D+00, 1.5D-11, -9.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.450846 2 N px 43 0.422075 2 N px
35 0.307853 2 N px 5 0.165752 1 Cs s
6 0.144527 1 Cs px 4 -0.119909 1 Cs s
2 0.087673 1 Cs s 38 0.057848 2 N s
42 -0.057138 2 N s 30 -0.039706 1 Cs dyy
Vector 9 Occ=0.000000D+00 E=-3.173827D-01
MO Center= 2.8D+00, 1.3D-11, -8.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.367775 2 N py 44 0.365960 2 N py
36 0.238273 2 N py 41 -0.215528 2 N pz
45 -0.214472 2 N pz 37 -0.139630 2 N pz
48 0.103819 2 N py 49 -0.060845 2 N pz
22 0.057661 1 Cs dxy 16 0.035233 1 Cs dxy
Vector 10 Occ=0.000000D+00 E=-1.726591D-01
MO Center= -5.7D-01, -2.3D-11, 3.7D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.354186 1 Cs s 5 -0.638674 1 Cs s
3 -0.407726 1 Cs s 2 -0.339269 1 Cs s
1 0.189456 1 Cs s 27 0.179790 1 Cs dxx
32 0.172518 1 Cs dzz 30 0.170243 1 Cs dyy
24 0.115424 1 Cs dyy 42 -0.108491 2 N s
Vector 11 Occ=0.000000D+00 E=-1.147504D-01
MO Center= -1.3D+00, 1.7D-09, -9.7D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.774890 1 Cs px 21 -0.606689 1 Cs dxx
46 0.321617 2 N s 3 -0.302728 1 Cs s
42 -0.295493 2 N s 47 -0.261237 2 N px
6 -0.205709 1 Cs px 25 -0.196048 1 Cs dyz
4 0.171574 1 Cs s 2 0.145637 1 Cs s
Vector 12 Occ=0.000000D+00 E=-1.133955D-01
MO Center= -4.4D-01, 7.4D-10, -7.3D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.556162 1 Cs dzz 24 0.551631 1 Cs dyy
25 0.374185 1 Cs dyz 20 -0.271943 1 Cs dzz
18 0.263634 1 Cs dyy 30 0.224713 1 Cs dyy
32 -0.221258 1 Cs dzz 19 0.180889 1 Cs dyz
31 0.151113 1 Cs dyz 12 -0.029496 1 Cs px
Vector 13 Occ=0.000000D+00 E=-1.132739D-01
MO Center= -4.6D-01, 6.1D-11, 5.2D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.092107 1 Cs dyz 19 0.528359 1 Cs dyz
31 0.439479 1 Cs dyz 26 0.191315 1 Cs dzz
24 -0.169448 1 Cs dyy 12 0.144710 1 Cs px
21 -0.122050 1 Cs dxx 5 0.107391 1 Cs s
20 0.107721 1 Cs dzz 30 -0.081008 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.122062D-01
MO Center= 5.5D-01, -1.3D-09, 5.4D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.798899 1 Cs pz 13 0.467545 1 Cs py
23 0.270459 1 Cs dxz 29 0.239694 1 Cs dxz
8 -0.199458 1 Cs pz 22 0.158116 1 Cs dxy
17 0.143291 1 Cs dxz 28 0.140244 1 Cs dxy
7 -0.116730 1 Cs py 16 0.083798 1 Cs dxy
Vector 15 Occ=0.000000D+00 E=-1.104554D-01
MO Center= -9.6D-02, -3.6D-10, 1.6D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.838089 1 Cs py 14 -0.490362 1 Cs pz
7 -0.216287 1 Cs py 8 0.126547 1 Cs pz
28 0.095303 1 Cs dxy 44 -0.079307 2 N py
10 0.056667 1 Cs py 29 -0.055922 1 Cs dxz
40 -0.051848 2 N py 45 0.046457 2 N pz
Vector 16 Occ=0.000000D+00 E=-1.093778D-01
MO Center= -1.3D+00, 2.4D-10, -1.7D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.970937 1 Cs dxz 22 0.568786 1 Cs dxy
17 0.466300 1 Cs dxz 29 0.402970 1 Cs dxz
16 0.273175 1 Cs dxy 14 -0.266788 1 Cs pz
28 0.236113 1 Cs dxy 13 -0.155807 1 Cs py
8 0.077335 1 Cs pz 45 -0.048297 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.091014D-01
MO Center= -6.4D-01, -1.1D-09, 6.7D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.030050 1 Cs dxy 23 -0.603340 1 Cs dxz
16 0.488524 1 Cs dxy 28 0.421863 1 Cs dxy
17 -0.286133 1 Cs dxz 29 -0.247064 1 Cs dxz
44 -0.100832 2 N py 40 -0.076825 2 N py
45 0.059058 2 N pz 36 -0.051860 2 N py
Vector 18 Occ=0.000000D+00 E=-9.151946D-02
MO Center= 1.5D+00, -1.7D-10, 1.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.816366 1 Cs s 4 -1.920877 1 Cs s
30 -0.737212 1 Cs dyy 32 -0.726997 1 Cs dzz
21 0.668130 1 Cs dxx 12 0.621654 1 Cs px
42 -0.387292 2 N s 3 0.377456 1 Cs s
46 -0.206671 2 N s 24 -0.198803 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.303905D-02
MO Center= -1.2D+00, -8.3D-12, 5.3D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.271334 1 Cs s 4 -16.282562 1 Cs s
3 5.304019 1 Cs s 27 -3.742914 1 Cs dxx
30 -3.488532 1 Cs dyy 32 -3.466195 1 Cs dzz
2 -1.694206 1 Cs s 24 1.418096 1 Cs dyy
26 1.397558 1 Cs dzz 21 1.184756 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.573122D-02
MO Center= -5.1D-01, -9.1D-13, 1.4D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.516536 1 Cs dxz 28 0.889848 1 Cs dxy
23 -0.824229 1 Cs dxz 22 -0.483613 1 Cs dxy
17 -0.388226 1 Cs dxz 16 -0.227784 1 Cs dxy
49 0.081042 2 N pz 14 -0.073306 1 Cs pz
48 0.047566 2 N py 13 -0.043008 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.467468D-02
MO Center= -4.5D-01, 3.3D-11, -2.0D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.516196 1 Cs dxy 29 -0.889643 1 Cs dxz
22 -0.810639 1 Cs dxy 23 0.475663 1 Cs dxz
16 -0.378153 1 Cs dxy 17 0.221898 1 Cs dxz
48 0.101249 2 N py 13 -0.067284 1 Cs py
49 -0.059394 2 N pz 44 -0.041328 2 N py
Vector 22 Occ=0.000000D+00 E=-4.047768D-02
MO Center= -4.4D-01, 4.4D-11, -2.4D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.872799 1 Cs dyz 32 -0.799671 1 Cs dzz
30 0.793379 1 Cs dyy 25 -0.425434 1 Cs dyz
26 0.389562 1 Cs dzz 24 -0.386498 1 Cs dyy
19 -0.217618 1 Cs dyz 18 -0.198832 1 Cs dyy
20 0.198051 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-4.016260D-02
MO Center= -4.6D-01, 6.1D-11, -3.8D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.583718 1 Cs s 31 1.570187 1 Cs dyz
4 1.459345 1 Cs s 32 0.839534 1 Cs dzz
25 -0.762632 1 Cs dyz 3 -0.533473 1 Cs s
26 -0.403825 1 Cs dzz 19 -0.390564 1 Cs dyz
2 0.197916 1 Cs s 27 0.165729 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.758347D-02
MO Center= -1.3D+00, 3.2D-10, -2.2D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -0.906162 1 Cs dxx 4 0.864431 1 Cs s
30 0.662940 1 Cs dyy 5 -0.610054 1 Cs s
21 0.579775 1 Cs dxx 32 0.513971 1 Cs dzz
3 -0.499151 1 Cs s 24 -0.451949 1 Cs dyy
26 -0.380882 1 Cs dzz 15 0.368131 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 4.096893D-03
MO Center= -4.9D-01, 1.8D-11, -2.1D-15, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -83.115565 1 Cs s 4 75.996687 1 Cs s
3 -30.320956 1 Cs s 27 18.214428 1 Cs dxx
30 18.129191 1 Cs dyy 32 18.122740 1 Cs dzz
2 12.205590 1 Cs s 21 -8.169434 1 Cs dxx
24 -7.985470 1 Cs dyy 26 -7.984123 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.317507D-02
MO Center= 1.2D+00, 2.0D-10, -8.4D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 29.145463 1 Cs s 4 -24.542128 1 Cs s
3 7.425280 1 Cs s 30 -6.558302 1 Cs dyy
32 -6.552007 1 Cs dzz 27 -6.421990 1 Cs dxx
2 -2.968669 1 Cs s 46 2.303200 2 N s
24 1.920404 1 Cs dyy 26 1.920550 1 Cs dzz
Vector 27 Occ=0.000000D+00 E= 3.884943D-02
MO Center= 2.4D+00, -2.4D-09, 1.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.390605 2 N py 49 -0.814023 2 N pz
28 -0.781054 1 Cs dxy 13 -0.498904 1 Cs py
44 -0.466960 2 N py 29 0.457219 1 Cs dxz
22 -0.442627 1 Cs dxy 14 0.292038 1 Cs pz
45 0.273390 2 N pz 23 0.259083 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.129351D-02
MO Center= 8.0D-01, 1.7D-09, -1.1D-09, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 93.286725 1 Cs s 4 -70.853032 1 Cs s
30 -21.679003 1 Cs dyy 32 -21.683919 1 Cs dzz
27 -20.868725 1 Cs dxx 3 18.836338 1 Cs s
2 -6.971002 1 Cs s 21 4.927362 1 Cs dxx
24 4.609557 1 Cs dyy 26 4.610106 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.234323D-02
MO Center= 2.4D+00, 4.5D-11, 3.8D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.376027 2 N pz 48 0.805467 2 N py
29 -0.751869 1 Cs dxz 14 -0.500840 1 Cs pz
23 -0.460057 1 Cs dxz 28 -0.440102 1 Cs dxy
45 -0.403620 2 N pz 13 -0.293178 1 Cs py
22 -0.269317 1 Cs dxy 44 -0.236217 2 N py
Vector 30 Occ=0.000000D+00 E= 5.482521D-02
MO Center= 1.6D+00, 4.1D-10, -1.9D-10, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 94.435877 1 Cs s 4 -74.913453 1 Cs s
3 22.205667 1 Cs s 27 -22.247833 1 Cs dxx
30 -21.465770 1 Cs dyy 32 -21.459278 1 Cs dzz
2 -8.371814 1 Cs s 24 5.552454 1 Cs dyy
26 5.550545 1 Cs dzz 21 5.362494 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.438113D-01
MO Center= -4.5D-01, 4.0D-12, -2.6D-12, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.379621 1 Cs py 7 -0.932532 1 Cs py
11 -0.807622 1 Cs pz 8 0.545899 1 Cs pz
13 -0.468885 1 Cs py 14 0.274488 1 Cs pz
48 -0.217746 2 N py 28 0.161630 1 Cs dxy
49 0.127454 2 N pz 29 -0.094610 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.446564D-01
MO Center= -4.4D-01, -6.1D-12, -3.0D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.378251 1 Cs pz 8 -0.931358 1 Cs pz
10 0.806819 1 Cs py 7 -0.545210 1 Cs py
14 -0.458547 1 Cs pz 13 -0.268424 1 Cs py
49 -0.237248 2 N pz 29 0.175909 1 Cs dxz
48 -0.138896 2 N py 28 0.102984 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.953531D-01
MO Center= -3.5D-01, -3.1D-11, 1.5D-11, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.802467 1 Cs s 4 -2.978253 1 Cs s
42 1.710673 2 N s 3 1.587186 1 Cs s
32 -1.317276 1 Cs dzz 30 -1.305447 1 Cs dyy
46 -0.998258 2 N s 27 -0.814058 1 Cs dxx
2 -0.769443 1 Cs s 20 -0.747197 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.085690D-01
MO Center= -4.3D-01, -1.1D-11, 9.8D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.583708 1 Cs dyz 25 -1.424059 1 Cs dyz
31 0.582706 1 Cs dyz 20 -0.404947 1 Cs dzz
18 0.399691 1 Cs dyy 26 0.374408 1 Cs dzz
24 -0.348852 1 Cs dyy 30 0.158850 1 Cs dyy
32 -0.136833 1 Cs dzz 5 -0.063458 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.086069D-01
MO Center= -4.3D-01, -1.6D-11, 6.1D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.803180 1 Cs dyz 18 0.795879 1 Cs dyy
20 -0.787999 1 Cs dzz 24 -0.731060 1 Cs dyy
25 0.722386 1 Cs dyz 26 0.692970 1 Cs dzz
32 -0.307466 1 Cs dzz 31 -0.295832 1 Cs dyz
30 0.275180 1 Cs dyy 5 0.093414 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.138927D-01
MO Center= -4.6D-01, -3.1D-11, 1.8D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541970 1 Cs dxy 22 -1.469912 1 Cs dxy
17 -0.904394 1 Cs dxz 23 0.862130 1 Cs dxz
28 0.453485 1 Cs dxy 29 -0.265982 1 Cs dxz
48 0.180513 2 N py 49 -0.105874 2 N pz
10 -0.054758 1 Cs py 13 -0.047528 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.155206D-01
MO Center= -4.5D-01, -9.5D-12, -1.4D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.539499 1 Cs dxz 23 -1.472822 1 Cs dxz
16 0.902946 1 Cs dxy 22 -0.863839 1 Cs dxy
29 0.451678 1 Cs dxz 28 0.264913 1 Cs dxy
49 0.181929 2 N pz 48 0.106705 2 N py
11 -0.065936 1 Cs pz 14 -0.044984 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.886748D-01
MO Center= -2.2D-01, -5.6D-12, 1.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 48.689685 1 Cs s 4 -31.929914 1 Cs s
3 17.628636 1 Cs s 27 -11.469557 1 Cs dxx
30 -11.421229 1 Cs dyy 32 -11.420399 1 Cs dzz
2 -9.225720 1 Cs s 15 -3.455673 1 Cs dxx
18 -3.112484 1 Cs dyy 20 -3.106344 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.214797D-01
MO Center= -2.7D-01, -1.2D-12, 1.5D-12, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 15.846347 1 Cs s 4 -10.210941 1 Cs s
3 5.951872 1 Cs s 30 -3.785264 1 Cs dyy
32 -3.784414 1 Cs dzz 27 -3.539321 1 Cs dxx
2 -3.408154 1 Cs s 9 -2.254603 1 Cs px
46 2.178107 2 N s 21 -1.770095 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.209882D-01
MO Center= 2.6D+00, -9.8D-12, 9.3D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.392939 2 N s 4 3.569941 1 Cs s
46 -3.264249 2 N s 38 -3.220816 2 N s
5 -2.949233 1 Cs s 3 -1.878124 1 Cs s
56 -1.641747 2 N dxx 59 -1.629493 2 N dyy
61 -1.628576 2 N dzz 27 1.025691 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.445252D-01
MO Center= 2.7D+00, -7.6D-12, 1.4D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.499663 2 N pz 44 0.879566 2 N py
49 -0.872109 2 N pz 41 -0.734758 2 N pz
48 -0.511494 2 N py 40 -0.430955 2 N py
29 0.313385 1 Cs dxz 37 -0.224283 2 N pz
28 0.183800 1 Cs dxy 14 0.163408 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.623766D-01
MO Center= 2.7D+00, 3.6D-11, -2.0D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.478298 2 N py 45 -0.867057 2 N pz
48 -0.846712 2 N py 40 -0.771777 2 N py
49 0.496622 2 N pz 41 0.452653 2 N pz
28 0.301435 1 Cs dxy 36 -0.228112 2 N py
29 -0.176802 1 Cs dxz 13 0.157696 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.922753D-01
MO Center= 2.9D+00, -5.0D-11, 3.3D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.808267 1 Cs s 43 -1.740646 2 N px
4 -1.300673 1 Cs s 39 0.868157 2 N px
47 0.714657 2 N px 27 -0.559914 1 Cs dxx
42 -0.553068 2 N s 46 0.517917 2 N s
30 -0.416685 1 Cs dyy 32 -0.416523 1 Cs dzz
Vector 44 Occ=0.000000D+00 E= 8.475305D-01
MO Center= 2.8D+00, 2.2D-11, -1.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.843170 2 N dyz 59 0.753434 2 N dyy
61 -0.753444 2 N dzz 25 -0.039708 1 Cs dyz
24 -0.035483 1 Cs dyy 26 0.035481 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.545649D-01
MO Center= 2.8D+00, 4.9D-11, -3.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508611 2 N dyz 59 -0.427054 2 N dyy
61 0.417068 2 N dzz 25 -0.070444 1 Cs dyz
5 -0.050484 1 Cs s 4 0.049481 1 Cs s
42 0.048392 2 N s 46 -0.045640 2 N s
19 0.033784 1 Cs dyz 56 -0.026882 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.892677D-01
MO Center= 2.8D+00, -4.3D-11, 2.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.497211 2 N dxy 58 -0.877528 2 N dxz
22 0.282201 1 Cs dxy 48 -0.166546 2 N py
23 -0.165402 1 Cs dxz 44 0.143208 2 N py
10 0.113984 1 Cs py 49 0.097608 2 N pz
45 -0.083926 2 N pz 16 -0.068852 1 Cs dxy
Vector 47 Occ=0.000000D+00 E= 8.924766D-01
MO Center= 2.8D+00, -1.4D-11, 1.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.497810 2 N dxz 57 0.877879 2 N dxy
23 0.285425 1 Cs dxz 22 0.167289 1 Cs dxy
49 -0.164609 2 N pz 45 0.136039 2 N pz
11 0.115268 1 Cs pz 48 -0.096485 2 N py
44 0.079744 2 N py 17 -0.069675 1 Cs dxz
Vector 48 Occ=0.000000D+00 E= 9.659022D-01
MO Center= 2.4D+00, -3.0D-12, -4.3D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.484922 1 Cs s 3 2.621378 1 Cs s
4 -2.582490 1 Cs s 56 1.084387 2 N dxx
46 1.043003 2 N s 15 -0.915362 1 Cs dxx
9 -0.864285 1 Cs px 2 -0.841372 1 Cs s
30 -0.814924 1 Cs dyy 32 -0.814940 1 Cs dzz
Vector 49 Occ=0.000000D+00 E= 1.229537D+00
MO Center= -3.2D-01, 4.1D-12, 5.3D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.590093 1 Cs s 5 23.246137 1 Cs s
4 -15.180434 1 Cs s 2 -10.406699 1 Cs s
18 -6.510732 1 Cs dyy 20 -6.510748 1 Cs dzz
15 -6.464763 1 Cs dxx 27 -5.444720 1 Cs dxx
30 -5.436862 1 Cs dyy 32 -5.437068 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.911780D+00
MO Center= 2.8D+00, 3.9D-12, -2.7D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.529487 2 N s 56 -2.761376 2 N dxx
59 -2.746304 2 N dyy 61 -2.750232 2 N dzz
46 -1.978044 2 N s 38 -1.708130 2 N s
4 1.108969 1 Cs s 5 -0.493875 1 Cs s
34 -0.333140 2 N s 12 0.327100 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.591071D+00
MO Center= 2.8D+00, 1.3D-13, 9.1D-13, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.369563 2 N pz 37 -1.114304 2 N pz
40 0.805912 2 N py 45 -0.808766 2 N pz
36 -0.655739 2 N py 44 -0.475910 2 N py
49 0.349301 2 N pz 48 0.205544 2 N py
29 -0.112691 1 Cs dxz 28 -0.066312 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.611196D+00
MO Center= 2.8D+00, -8.8D-12, 5.2D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.356599 2 N py 36 -1.120137 2 N py
41 -0.798335 2 N pz 44 -0.798723 2 N py
37 0.659148 2 N pz 45 0.470038 2 N pz
48 0.345632 2 N py 49 -0.203399 2 N pz
28 -0.111328 1 Cs dxy 29 0.065515 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.664040D+00
MO Center= 2.8D+00, 5.3D-12, -3.8D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.594127 2 N px 35 -1.297135 2 N px
43 -0.952705 2 N px 5 0.583648 1 Cs s
4 -0.355729 1 Cs s 47 0.334654 2 N px
3 -0.206982 1 Cs s 27 -0.182672 1 Cs dxx
2 0.149572 1 Cs s 30 -0.140526 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.445920D+00
MO Center= 2.8D+00, -2.7D-13, -4.0D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.654951 2 N dyz 60 -0.764754 2 N dyz
55 0.575257 2 N dzz 53 -0.425146 2 N dyy
61 -0.248605 2 N dzz 59 0.213857 2 N dyy
3 -0.146635 1 Cs s 50 -0.132576 2 N dxx
56 0.088191 2 N dxx 2 0.071367 1 Cs s
Vector 55 Occ=0.000000D+00 E= 4.454437D+00
MO Center= 2.8D+00, 3.4D-12, -1.9D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.006934 2 N dyz 53 0.837065 2 N dyy
55 -0.831019 2 N dzz 60 -0.467319 2 N dyz
59 -0.388017 2 N dyy 61 0.386424 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.489940D+00
MO Center= 2.8D+00, -2.9D-12, 3.0D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.684050 2 N dxz 51 0.984624 2 N dxy
58 -0.788973 2 N dxz 57 -0.461292 2 N dxy
23 -0.088453 1 Cs dxz 22 -0.051716 1 Cs dxy
49 0.036319 2 N pz 11 -0.031572 1 Cs pz
Vector 57 Occ=0.000000D+00 E= 4.513970D+00
MO Center= 2.8D+00, -8.1D-12, 4.9D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.684056 2 N dxy 52 -0.984627 2 N dxz
57 -0.789181 2 N dxy 58 0.461417 2 N dxz
22 -0.088662 1 Cs dxy 23 0.051839 1 Cs dxz
48 0.035975 2 N py 10 -0.031630 1 Cs py
Vector 58 Occ=0.000000D+00 E= 4.554563D+00
MO Center= 2.8D+00, 7.3D-12, -5.0D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.171324 1 Cs s 50 1.122326 2 N dxx
53 -0.619545 2 N dyy 56 -0.598080 2 N dxx
2 -0.569561 1 Cs s 55 -0.504598 2 N dzz
5 0.399874 1 Cs s 46 -0.313396 2 N s
18 -0.298319 1 Cs dyy 20 -0.298794 1 Cs dzz
Vector 59 Occ=0.000000D+00 E= 1.224569D+01
MO Center= 2.8D+00, 2.5D-14, -3.8D-14, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.323049 2 N s 42 4.809365 2 N s
50 -3.210264 2 N dxx 53 -3.212091 2 N dyy
55 -3.210427 2 N dzz 56 -2.273403 2 N dxx
59 -2.268634 2 N dyy 61 -2.269745 2 N dzz
34 -1.880897 2 N s 46 -0.904519 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043644D+01
MO Center= -4.4D-01, 3.1D-13, 3.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.678290 1 Cs s 3 5.456586 1 Cs s
4 -3.969356 1 Cs s 1 -1.721866 1 Cs s
15 -1.543192 1 Cs dxx 18 -1.544631 1 Cs dyy
20 -1.544632 1 Cs dzz 2 -1.459672 1 Cs s
27 -1.314236 1 Cs dxx 30 -1.315837 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.835137D+01
MO Center= 2.8D+00, 4.0D-15, -7.3D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.316254 2 N s 42 5.075104 2 N s
34 -4.256050 2 N s 33 2.599560 2 N s
50 -2.379295 2 N dxx 53 -2.380985 2 N dyy
55 -2.381004 2 N dzz 56 -2.207992 2 N dxx
59 -2.203019 2 N dyy 61 -2.203053 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.504663D+01
MO Center= 2.8D+00, -6.1D-15, -1.8D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560527 2 N s 34 0.458054 2 N s
42 0.028791 2 N s 38 0.025826 2 N s
Vector 2 Occ=1.000000D+00 E=-1.316744D+00
MO Center= -4.4D-01, -1.0D-13, 1.5D-13, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821659 1 Cs s 3 0.571542 1 Cs s
1 -0.514031 1 Cs s 5 0.246180 1 Cs s
4 -0.183757 1 Cs s 27 -0.056539 1 Cs dxx
30 -0.056484 1 Cs dyy 32 -0.056481 1 Cs dzz
15 -0.046549 1 Cs dxx 18 -0.043776 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.603119D-01
MO Center= 2.7D+00, -9.5D-12, 6.2D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.607548 2 N s 42 0.417079 2 N s
34 -0.199381 2 N s 33 -0.128335 2 N s
6 0.042433 1 Cs px 2 -0.038610 1 Cs s
59 0.031982 2 N dyy 56 0.026810 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.697961D-01
MO Center= -4.4D-01, 3.2D-13, 4.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782181 1 Cs py 8 -0.458217 1 Cs pz
10 0.111144 1 Cs py 11 -0.065110 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.694472D-01
MO Center= -4.4D-01, 6.8D-13, 1.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782353 1 Cs pz 7 0.458317 1 Cs py
11 0.110919 1 Cs pz 10 0.064979 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.673288D-01
MO Center= -4.0D-01, -3.4D-12, 2.5D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.900372 1 Cs px 9 0.130005 1 Cs px
38 -0.057970 2 N s 42 -0.037668 2 N s
39 -0.028546 2 N px
Vector 7 Occ=1.000000D+00 E=-5.105641D-01
MO Center= 2.7D+00, -1.3D-11, 6.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.440555 2 N px 39 0.429802 2 N px
35 0.298290 2 N px 5 0.192701 1 Cs s
6 0.143004 1 Cs px 4 -0.132775 1 Cs s
2 0.098804 1 Cs s 38 0.061441 2 N s
42 -0.054726 2 N s 47 0.051371 2 N px
Vector 8 Occ=0.000000D+00 E=-2.958947D-01
MO Center= 2.7D+00, -3.0D-11, 1.8D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.375220 2 N py 40 0.342228 2 N py
36 0.224506 2 N py 45 -0.219876 2 N pz
41 -0.200543 2 N pz 48 0.141750 2 N py
37 -0.131559 2 N pz 49 -0.083065 2 N pz
22 0.067674 1 Cs dxy 16 0.043752 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.523678D-01
MO Center= 2.7D+00, 2.8D-12, 1.2D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.363654 2 N pz 41 0.303760 2 N pz
44 0.213098 2 N py 49 0.213013 2 N pz
37 0.207220 2 N pz 40 0.178002 2 N py
48 0.124823 2 N py 36 0.121430 2 N py
23 0.101572 1 Cs dxz 17 0.065411 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.722738D-01
MO Center= -5.7D-01, 9.0D-11, -5.5D-11, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.068459 1 Cs s 5 -0.415122 1 Cs s
2 -0.365866 1 Cs s 3 -0.325279 1 Cs s
1 0.190531 1 Cs s 24 0.159944 1 Cs dyy
26 0.156563 1 Cs dzz 27 0.129906 1 Cs dxx
42 -0.128586 2 N s 30 0.124232 1 Cs dyy
Vector 11 Occ=0.000000D+00 E=-1.143251D-01
MO Center= -1.3D+00, -1.1D-09, 7.9D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.712795 1 Cs px 21 -0.538530 1 Cs dxx
5 0.463959 1 Cs s 46 0.462112 2 N s
4 -0.404191 1 Cs s 42 -0.331325 2 N s
47 -0.287943 2 N px 25 -0.249211 1 Cs dyz
24 0.224226 1 Cs dyy 6 -0.205181 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.126683D-01
MO Center= -4.4D-01, 3.4D-10, -2.9D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.578377 1 Cs dzz 24 0.556041 1 Cs dyy
25 0.361377 1 Cs dyz 20 -0.278014 1 Cs dzz
18 0.268337 1 Cs dyy 30 0.203377 1 Cs dyy
32 -0.203066 1 Cs dzz 19 0.174120 1 Cs dyz
31 0.130485 1 Cs dyz 12 -0.038747 1 Cs px
Vector 13 Occ=0.000000D+00 E=-1.125590D-01
MO Center= -4.9D-01, 2.3D-10, -2.1D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.107219 1 Cs dyz 19 0.533299 1 Cs dyz
31 0.394953 1 Cs dyz 26 0.218317 1 Cs dzz
12 0.171182 1 Cs px 46 0.138251 2 N s
21 -0.130693 1 Cs dxx 24 -0.118351 1 Cs dyy
20 0.102584 1 Cs dzz 42 -0.091541 2 N s
Vector 14 Occ=0.000000D+00 E=-1.093372D-01
MO Center= -1.6D+00, -6.0D-11, 1.3D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -0.688742 1 Cs dxy 13 0.636007 1 Cs py
23 0.404813 1 Cs dxz 14 -0.373881 1 Cs pz
16 -0.320125 1 Cs dxy 28 -0.237481 1 Cs dxy
17 0.188155 1 Cs dxz 7 -0.172799 1 Cs py
29 0.139651 1 Cs dxz 8 0.101582 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.084512D-01
MO Center= -1.7D+00, -4.1D-10, 2.2D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.733579 1 Cs dxz 14 -0.597441 1 Cs pz
22 0.431549 1 Cs dxy 13 -0.350983 1 Cs py
17 0.339401 1 Cs dxz 29 0.271127 1 Cs dxz
16 0.199669 1 Cs dxy 8 0.167003 1 Cs pz
28 0.159450 1 Cs dxy 7 0.098115 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.063006D-01
MO Center= 8.1D-01, 1.1D-09, -6.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.782527 1 Cs dxy 13 0.545268 1 Cs py
23 -0.459053 1 Cs dxz 16 0.375874 1 Cs dxy
28 0.334994 1 Cs dxy 14 -0.319315 1 Cs pz
17 -0.220486 1 Cs dxz 29 -0.196465 1 Cs dxz
44 -0.139313 2 N py 7 -0.136010 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.002464D-01
MO Center= 7.5D-01, 8.0D-11, -1.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.783928 1 Cs dxz 14 0.596524 1 Cs pz
22 0.459377 1 Cs dxy 17 0.368580 1 Cs dxz
13 0.349728 1 Cs py 29 0.272942 1 Cs dxz
16 0.215993 1 Cs dxy 28 0.159982 1 Cs dxy
45 -0.153681 2 N pz 8 -0.147258 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.241765D-02
MO Center= 1.4D+00, 2.3D-10, -1.7D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.618860 1 Cs s 4 -2.795169 1 Cs s
32 -0.925775 1 Cs dzz 30 -0.913340 1 Cs dyy
21 0.728574 1 Cs dxx 3 0.632194 1 Cs s
12 0.528985 1 Cs px 42 -0.456139 2 N s
27 -0.248959 1 Cs dxx 18 -0.203610 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.068066D-02
MO Center= -1.2D+00, 4.3D-11, 1.1D-11, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.124395 1 Cs s 4 -17.883442 1 Cs s
3 5.881124 1 Cs s 27 -4.076973 1 Cs dxx
32 -3.937967 1 Cs dzz 30 -3.895649 1 Cs dyy
2 -1.926009 1 Cs s 26 1.585411 1 Cs dzz
24 1.558953 1 Cs dyy 21 1.302611 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.292388D-02
MO Center= -3.7D-01, -6.1D-11, 3.6D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.516020 1 Cs dxy 29 -0.888736 1 Cs dxz
22 -0.798963 1 Cs dxy 23 0.468375 1 Cs dxz
16 -0.373239 1 Cs dxy 17 0.218800 1 Cs dxz
48 0.113822 2 N py 49 -0.066727 2 N pz
13 -0.053215 1 Cs py 44 -0.049767 2 N py
Vector 21 Occ=0.000000D+00 E=-3.970672D-02
MO Center= -3.1D-01, -1.4D-11, -1.3D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.544287 1 Cs dxz 28 0.905305 1 Cs dxy
23 -0.758932 1 Cs dxz 22 -0.444906 1 Cs dxy
17 -0.359831 1 Cs dxz 16 -0.210946 1 Cs dxy
49 0.080421 2 N pz 45 -0.047083 2 N pz
48 0.047142 2 N py 41 -0.027724 2 N pz
Vector 22 Occ=0.000000D+00 E=-3.694510D-02
MO Center= -8.6D-01, -3.4D-10, 2.4D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -1.093741 1 Cs dyz 4 1.044006 1 Cs s
5 -0.825107 1 Cs s 30 0.814656 1 Cs dyy
27 -0.587176 1 Cs dxx 3 -0.579336 1 Cs s
25 0.513699 1 Cs dyz 24 -0.506020 1 Cs dyy
21 0.379847 1 Cs dxx 15 0.300424 1 Cs dxx
Vector 23 Occ=0.000000D+00 E=-3.607542D-02
MO Center= -4.4D-01, -6.7D-11, 5.3D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.876821 1 Cs dyz 30 0.801904 1 Cs dyy
32 -0.798024 1 Cs dzz 25 -0.409098 1 Cs dyz
24 -0.372878 1 Cs dyy 26 0.373254 1 Cs dzz
19 -0.214536 1 Cs dyz 20 0.197354 1 Cs dzz
18 -0.193854 1 Cs dyy
Vector 24 Occ=0.000000D+00 E=-3.551385D-02
MO Center= -7.8D-01, -8.2D-11, 1.1D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.778871 1 Cs s 4 -2.224587 1 Cs s
27 -1.315471 1 Cs dxx 31 1.163585 1 Cs dyz
21 0.644443 1 Cs dxx 3 0.598560 1 Cs s
30 -0.575100 1 Cs dyy 25 -0.541253 1 Cs dyz
19 -0.284987 1 Cs dyz 20 -0.256391 1 Cs dzz
Vector 25 Occ=0.000000D+00 E= 4.998014D-03
MO Center= -2.1D-01, 5.5D-12, 5.4D-12, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -77.210177 1 Cs s 4 70.315250 1 Cs s
3 -28.259721 1 Cs s 27 16.859696 1 Cs dxx
30 16.876564 1 Cs dyy 32 16.886645 1 Cs dzz
2 11.385351 1 Cs s 21 -7.801164 1 Cs dxx
24 -7.385260 1 Cs dyy 26 -7.389087 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.707957D-02
MO Center= 1.1D+00, -1.4D-11, 1.7D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 51.533094 1 Cs s 4 -44.875996 1 Cs s
3 15.279527 1 Cs s 27 -11.505134 1 Cs dxx
30 -11.425804 1 Cs dyy 32 -11.439773 1 Cs dzz
2 -6.079844 1 Cs s 24 4.027724 1 Cs dyy
26 4.031369 1 Cs dzz 21 3.209473 1 Cs dxx
Vector 27 Occ=0.000000D+00 E= 3.700948D-02
MO Center= 2.4D+00, 1.4D-09, -8.3D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.382699 2 N py 49 -0.810424 2 N pz
28 -0.793803 1 Cs dxy 13 -0.492639 1 Cs py
44 -0.475859 2 N py 29 0.465269 1 Cs dxz
22 -0.430917 1 Cs dxy 14 0.288741 1 Cs pz
45 0.278915 2 N pz 23 0.252564 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.214461D-02
MO Center= 1.4D+00, -2.4D-09, -1.5D-09, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.967813 1 Cs s 4 -54.155841 1 Cs s
30 -17.113781 1 Cs dyy 32 -17.104939 1 Cs dzz
27 -16.143715 1 Cs dxx 3 13.293150 1 Cs s
2 -4.832859 1 Cs s 21 3.472011 1 Cs dxx
24 3.216873 1 Cs dyy 26 3.214416 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.240673D-02
MO Center= 2.5D+00, 1.2D-09, 2.1D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.369577 2 N pz 48 0.802737 2 N py
29 -0.753242 1 Cs dxz 45 -0.504634 2 N pz
14 -0.479958 1 Cs pz 28 -0.441484 1 Cs dxy
23 -0.418589 1 Cs dxz 44 -0.295771 2 N py
13 -0.281316 1 Cs py 22 -0.245347 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.243928D-02
MO Center= 9.5D-01, -1.9D-10, 1.7D-10, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 106.361055 1 Cs s 4 -83.888862 1 Cs s
27 -24.899925 1 Cs dxx 3 24.614649 1 Cs s
30 -24.248091 1 Cs dyy 32 -24.253080 1 Cs dzz
2 -9.250890 1 Cs s 24 6.149388 1 Cs dyy
26 6.150111 1 Cs dzz 21 6.090932 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.442074D-01
MO Center= -4.5D-01, -2.9D-11, 2.0D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.379063 1 Cs py 7 -0.932145 1 Cs py
11 -0.809442 1 Cs pz 8 0.547124 1 Cs pz
13 -0.477809 1 Cs py 14 0.280448 1 Cs pz
48 -0.197423 2 N py 28 0.145424 1 Cs dxy
49 0.115879 2 N pz 29 -0.085339 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.452804D-01
MO Center= -4.3D-01, -3.1D-11, -1.4D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.378980 1 Cs pz 8 -0.931207 1 Cs pz
10 0.809393 1 Cs py 7 -0.546573 1 Cs py
14 -0.481911 1 Cs pz 13 -0.282860 1 Cs py
49 -0.195547 2 N pz 29 0.134249 1 Cs dxz
48 -0.114775 2 N py 28 0.078815 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.935990D-01
MO Center= -4.0D-01, 3.3D-11, -2.4D-11, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.241758 1 Cs s 4 -4.843737 1 Cs s
3 2.362885 1 Cs s 30 -1.869747 1 Cs dyy
32 -1.863170 1 Cs dzz 42 1.529907 2 N s
27 -1.398693 1 Cs dxx 2 -1.124116 1 Cs s
46 -0.880020 2 N s 18 -0.869119 1 Cs dyy
Vector 34 Occ=0.000000D+00 E= 2.088188D-01
MO Center= -4.3D-01, 1.3D-11, -1.2D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.764285 1 Cs dyz 25 -1.589402 1 Cs dyz
31 0.656679 1 Cs dyz 5 -0.319496 1 Cs s
4 0.220549 1 Cs s 18 0.120743 1 Cs dyy
30 0.115933 1 Cs dyy 24 -0.107534 1 Cs dyy
3 -0.080955 1 Cs s 20 -0.077325 1 Cs dzz
Vector 35 Occ=0.000000D+00 E= 2.088562D-01
MO Center= -4.3D-01, 1.4D-11, -1.0D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.897802 1 Cs dzz 18 0.866777 1 Cs dyy
26 0.807807 1 Cs dzz 24 -0.781681 1 Cs dyy
32 -0.384792 1 Cs dzz 30 0.271984 1 Cs dyy
5 0.228065 1 Cs s 19 -0.197563 1 Cs dyz
25 0.177991 1 Cs dyz 4 -0.157426 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.140661D-01
MO Center= -4.6D-01, 1.8D-11, -1.0D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541014 1 Cs dxy 22 -1.469387 1 Cs dxy
17 -0.904763 1 Cs dxz 23 0.862708 1 Cs dxz
28 0.456600 1 Cs dxy 29 -0.268080 1 Cs dxz
48 0.177612 2 N py 49 -0.104279 2 N pz
10 -0.056306 1 Cs py 13 -0.045933 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.142623D-01
MO Center= -4.6D-01, -1.4D-11, -2.1D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.541210 1 Cs dxz 23 -1.470988 1 Cs dxz
16 0.904876 1 Cs dxy 22 -0.863649 1 Cs dxy
29 0.458356 1 Cs dxz 28 0.269109 1 Cs dxy
49 0.178408 2 N pz 48 0.104748 2 N py
11 -0.057400 1 Cs pz 14 -0.045797 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.871670D-01
MO Center= -1.9D-01, 1.2D-11, 1.5D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 47.622110 1 Cs s 4 -31.306071 1 Cs s
3 17.136929 1 Cs s 27 -11.248743 1 Cs dxx
30 -11.155974 1 Cs dyy 32 -11.154591 1 Cs dzz
2 -8.930201 1 Cs s 15 -3.404236 1 Cs dxx
18 -2.989870 1 Cs dyy 20 -2.989165 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.180864D-01
MO Center= -3.5D-01, 1.2D-12, -4.1D-13, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.004030 1 Cs s 4 -12.040093 1 Cs s
3 7.090776 1 Cs s 30 -4.546311 1 Cs dyy
32 -4.545429 1 Cs dzz 27 -4.262219 1 Cs dxx
2 -4.043645 1 Cs s 9 -2.167009 1 Cs px
46 1.856772 2 N s 21 -1.763868 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.171507D-01
MO Center= 2.6D+00, 3.8D-11, -2.0D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.592069 2 N s 4 4.045077 1 Cs s
5 -3.594387 1 Cs s 46 -3.410737 2 N s
38 -3.270980 2 N s 3 -2.054802 1 Cs s
56 -1.685920 2 N dxx 59 -1.685885 2 N dyy
61 -1.684664 2 N dzz 27 1.175089 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.646727D-01
MO Center= 2.7D+00, -7.1D-11, 4.0D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.477273 2 N py 45 -0.865735 2 N pz
48 -0.857434 2 N py 40 -0.790433 2 N py
49 0.502487 2 N pz 41 0.463224 2 N pz
28 0.304047 1 Cs dxy 36 -0.224648 2 N py
29 -0.178182 1 Cs dxz 13 0.159158 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.802583D-01
MO Center= 2.7D+00, 1.2D-11, -1.0D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.478128 2 N pz 44 0.866237 2 N py
49 -0.867531 2 N pz 41 -0.813423 2 N pz
48 -0.508405 2 N py 40 -0.476694 2 N py
29 0.302066 1 Cs dxz 37 -0.217155 2 N pz
28 0.177022 1 Cs dxy 14 0.159102 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.957322D-01
MO Center= 2.9D+00, 6.3D-11, -3.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.842326 1 Cs s 43 -1.734157 2 N px
4 -1.325282 1 Cs s 39 0.883399 2 N px
47 0.710726 2 N px 42 -0.603762 2 N s
27 -0.571285 1 Cs dxx 46 0.541920 2 N s
30 -0.423971 1 Cs dyy 32 -0.424052 1 Cs dzz
Vector 44 Occ=0.000000D+00 E= 8.735119D-01
MO Center= 2.8D+00, -1.1D-10, 6.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.498648 2 N dyz 59 -0.503123 2 N dyy
61 0.337839 2 N dzz 5 0.137596 1 Cs s
46 0.132557 2 N s 9 -0.127431 1 Cs px
56 0.126045 2 N dxx 4 -0.115531 1 Cs s
47 -0.085051 2 N px 3 0.078003 1 Cs s
Vector 45 Occ=0.000000D+00 E= 8.768737D-01
MO Center= 2.8D+00, -3.7D-11, 2.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.849380 2 N dyz 59 0.756785 2 N dyy
61 -0.756905 2 N dzz 25 -0.038726 1 Cs dyz
24 -0.034502 1 Cs dyy 26 0.034510 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.898427D-01
MO Center= 2.8D+00, 1.1D-10, -6.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.502091 2 N dxy 58 -0.880210 2 N dxz
22 0.285764 1 Cs dxy 48 -0.169626 2 N py
23 -0.167455 1 Cs dxz 44 0.145697 2 N py
10 0.115374 1 Cs py 49 0.099399 2 N pz
45 -0.085376 2 N pz 16 -0.070012 1 Cs dxy
Vector 47 Occ=0.000000D+00 E= 9.147382D-01
MO Center= 2.8D+00, 2.7D-11, -1.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.504671 2 N dxz 57 0.881720 2 N dxy
23 0.279318 1 Cs dxz 49 -0.164956 2 N pz
22 0.163677 1 Cs dxy 45 0.139110 2 N pz
11 0.112727 1 Cs pz 48 -0.096663 2 N py
44 0.081517 2 N py 17 -0.067154 1 Cs dxz
Vector 48 Occ=0.000000D+00 E= 9.763979D-01
MO Center= 2.4D+00, -8.0D-12, 3.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.738040 1 Cs s 3 2.861219 1 Cs s
4 -2.735376 1 Cs s 56 1.086252 2 N dxx
46 1.024035 2 N s 15 -0.971873 1 Cs dxx
2 -0.950924 1 Cs s 30 -0.875196 1 Cs dyy
32 -0.875062 1 Cs dzz 9 -0.845498 1 Cs px
Vector 49 Occ=0.000000D+00 E= 1.229287D+00
MO Center= -3.1D-01, 5.3D-12, 4.9D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.553464 1 Cs s 5 23.232726 1 Cs s
4 -15.173760 1 Cs s 2 -10.391351 1 Cs s
18 -6.500756 1 Cs dyy 20 -6.500655 1 Cs dzz
15 -6.454577 1 Cs dxx 27 -5.442025 1 Cs dxx
30 -5.433551 1 Cs dyy 32 -5.433452 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.918900D+00
MO Center= 2.8D+00, -4.3D-12, 2.7D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.450205 2 N s 56 -2.743906 2 N dxx
59 -2.723365 2 N dyy 61 -2.729569 2 N dzz
46 -2.002398 2 N s 38 -1.660367 2 N s
4 1.129446 1 Cs s 5 -0.509826 1 Cs s
34 -0.335750 2 N s 12 0.329708 1 Cs px
Vector 51 Occ=0.000000D+00 E= 3.630490D+00
MO Center= 2.8D+00, 1.6D-11, -9.5D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.351078 2 N py 36 -1.123742 2 N py
41 -0.791819 2 N pz 44 -0.790151 2 N py
37 0.658586 2 N pz 45 0.463079 2 N pz
48 0.343525 2 N py 49 -0.201328 2 N pz
28 -0.110526 1 Cs dxy 29 0.064775 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.670264D+00
MO Center= 2.8D+00, -1.4D-11, 6.6D-12, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.590542 2 N px 35 -1.298416 2 N px
43 -0.946904 2 N px 5 0.590441 1 Cs s
4 -0.359126 1 Cs s 47 0.333170 2 N px
3 -0.198446 1 Cs s 27 -0.184156 1 Cs dxx
2 0.145044 1 Cs s 30 -0.142179 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.688065D+00
MO Center= 2.8D+00, 8.1D-13, 9.3D-13, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.342015 2 N pz 37 -1.126330 2 N pz
40 0.786509 2 N py 45 -0.774517 2 N pz
36 -0.660102 2 N py 44 -0.453919 2 N py
49 0.338331 2 N pz 48 0.198285 2 N py
29 -0.108538 1 Cs dxz 28 -0.063610 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.540208D+00
MO Center= 2.8D+00, -2.1D-12, 7.7D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.403151 2 N dyz 53 -0.716483 2 N dyy
3 0.662269 1 Cs s 60 -0.640433 2 N dyz
50 0.633340 2 N dxx 56 -0.342039 2 N dxx
2 -0.321853 1 Cs s 59 0.308905 2 N dyy
5 0.229376 1 Cs s 46 -0.178457 2 N s
Vector 55 Occ=0.000000D+00 E= 4.547611D+00
MO Center= 2.8D+00, 1.5D-11, -8.7D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683365 2 N dxy 52 -0.985836 2 N dxz
57 -0.779137 2 N dxy 58 0.456289 2 N dxz
22 -0.087691 1 Cs dxy 23 0.051355 1 Cs dxz
48 0.036101 2 N py 10 -0.031274 1 Cs py
Vector 56 Occ=0.000000D+00 E= 4.557280D+00
MO Center= 2.8D+00, -1.6D-12, 8.7D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.956986 2 N dyz 53 0.846590 2 N dyy
55 -0.850694 2 N dzz 60 -0.435759 2 N dyz
59 -0.385536 2 N dyy 61 0.387299 2 N dzz
Vector 57 Occ=0.000000D+00 E= 4.603088D+00
MO Center= 2.8D+00, -2.8D-11, -1.8D-11, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.968082 1 Cs s 54 -0.954751 2 N dyz
50 0.941160 2 N dxx 55 -0.729912 2 N dzz
2 -0.470625 1 Cs s 56 -0.459295 2 N dxx
60 0.431585 2 N dyz 61 0.346459 2 N dzz
5 0.328724 1 Cs s 18 -0.247558 1 Cs dyy
Vector 58 Occ=0.000000D+00 E= 4.604353D+00
MO Center= 2.8D+00, 1.7D-11, 2.5D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683360 2 N dxz 51 0.985833 2 N dxy
58 -0.775540 2 N dxz 57 -0.454182 2 N dxy
23 -0.086935 1 Cs dxz 22 -0.050912 1 Cs dxy
49 0.035682 2 N pz 11 -0.030991 1 Cs pz
Vector 59 Occ=0.000000D+00 E= 1.229519D+01
MO Center= 2.8D+00, -6.5D-14, 2.3D-14, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.315653 2 N s 42 4.812272 2 N s
50 -3.206583 2 N dxx 53 -3.209243 2 N dyy
55 -3.210266 2 N dzz 56 -2.274324 2 N dxx
59 -2.267471 2 N dyy 61 -2.266889 2 N dzz
34 -1.876791 2 N s 46 -0.909641 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043641D+01
MO Center= -4.4D-01, 3.3D-13, 3.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.678389 1 Cs s 3 5.456444 1 Cs s
4 -3.969397 1 Cs s 1 -1.721865 1 Cs s
15 -1.543165 1 Cs dxx 18 -1.544597 1 Cs dyy
20 -1.544597 1 Cs dzz 2 -1.459603 1 Cs s
27 -1.314249 1 Cs dxx 30 -1.315865 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.838445D+01
MO Center= 2.8D+00, -1.4D-14, 4.9D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.323073 2 N s 42 5.082713 2 N s
34 -4.258054 2 N s 33 2.599339 2 N s
50 -2.382545 2 N dxx 53 -2.384007 2 N dyy
55 -2.383905 2 N dzz 56 -2.211039 2 N dxx
59 -2.205920 2 N dyy 61 -2.205910 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.955 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 14 15 16 18 19 21
overlap 0.996 0.999 0.997 0.864 0.728 0.882 0.728 0.996 0.993 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 0.999 1.000 0.827 0.832 0.969 0.960 0.999 0.977 0.979 0.976
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 0.999 0.997 0.936 0.936 1.000 1.000 0.996 0.995 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.987 1.000 1.000 0.988 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 56 58 55 57 59 60
overlap 0.999 1.000 1.000 0.753 0.999 1.000 1.000 0.753 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.24239414 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 471.165646051231 0.000000000000
0.000000000000 0.000000000000 471.165646051231
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.533955 -17.658417 -12.386262 29.510724
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.419142 -122.169812 -94.124736 200.875406
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.778504 -8.236639 -7.541865 0.000000
2 0 1 1 -0.436028 -0.456306 0.020279 0.000000
2 0 0 2 -16.267011 -8.747869 -7.519141 0.000000
Line search:
step= 1.00 grad=-2.6D-03 hess= 8.4D-04 energy= -74.418408 mode=downhill
new step= 1.57 predicted energy= -74.418677
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 Cs 55.0000 -0.48094721 0.00000000 0.00000000
2 N 7.0000 2.83640011 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 61.4145042933
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-12.4670808338 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 26.7
Time prior to 1st pass: 26.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4187787357 -8.45D+01 4.03D-04 6.90D-05 27.5
6.22D-04 1.01D-04
d= 0,ls=0.0,diis 2 -74.4188075576 -2.88D-05 4.59D-05 7.42D-07 28.1
5.02D-05 5.76D-07
d= 0,ls=0.0,diis 3 -74.4188082926 -7.35D-07 9.01D-06 3.58D-08 28.8
7.60D-06 5.63D-08
Total DFT energy = -74.418808292618
One electron energy = -124.100194475435
Coulomb energy = 49.293409134829
Exchange-Corr. energy = -9.661669109095
Nuclear repulsion energy = 10.049646157083
Numeric. integr. density = 15.000002285938
Total iterative time = 2.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505795D+01
MO Center= 2.8D+00, 5.7D-15, -8.6D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560282 2 N s 34 0.457553 2 N s
42 0.030833 2 N s 38 0.027449 2 N s
Vector 2 Occ=1.000000D+00 E=-1.317537D+00
MO Center= -4.8D-01, -1.3D-13, 7.9D-14, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821475 1 Cs s 3 0.572376 1 Cs s
1 -0.514083 1 Cs s 5 0.251154 1 Cs s
4 -0.187310 1 Cs s 27 -0.057663 1 Cs dxx
30 -0.057652 1 Cs dyy 32 -0.057638 1 Cs dzz
15 -0.046463 1 Cs dxx 18 -0.044006 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.034567D+00
MO Center= 2.8D+00, 2.4D-11, -1.5D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.641584 2 N s 42 0.394857 2 N s
34 -0.206421 2 N s 33 -0.130272 2 N s
61 0.034439 2 N dzz 59 0.030318 2 N dyy
2 -0.025101 1 Cs s
Vector 4 Occ=1.000000D+00 E=-7.704373D-01
MO Center= -4.8D-01, 1.1D-12, -4.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782450 1 Cs py 8 -0.458472 1 Cs pz
10 0.110749 1 Cs py 11 -0.064893 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.701774D-01
MO Center= -4.8D-01, 9.4D-13, 8.6D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782665 1 Cs pz 7 0.458597 1 Cs py
11 0.110285 1 Cs pz 10 0.064621 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.684547D-01
MO Center= -4.5D-01, 6.7D-12, -3.9D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.901840 1 Cs px 9 0.130399 1 Cs px
38 -0.040218 2 N s 39 -0.028580 2 N px
Vector 7 Occ=1.000000D+00 E=-5.929759D-01
MO Center= 2.8D+00, 3.2D-12, -2.1D-12, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.407092 2 N pz 45 0.347823 2 N pz
37 0.276049 2 N pz 40 0.238622 2 N py
44 0.203875 2 N py 36 0.161817 2 N py
Vector 8 Occ=1.000000D+00 E=-5.396537D-01
MO Center= 2.8D+00, 3.5D-11, -2.0D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.451474 2 N px 43 0.420247 2 N px
35 0.308001 2 N px 5 0.152735 1 Cs s
6 0.127545 1 Cs px 4 -0.107223 1 Cs s
2 0.082260 1 Cs s 38 0.054745 2 N s
42 -0.049981 2 N s 30 -0.036970 1 Cs dyy
Vector 9 Occ=0.000000D+00 E=-3.132042D-01
MO Center= 2.8D+00, 5.1D-11, -3.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.368096 2 N py 44 0.365129 2 N py
36 0.238340 2 N py 41 -0.215762 2 N pz
45 -0.214030 2 N pz 37 -0.139699 2 N pz
48 0.106291 2 N py 49 -0.062308 2 N pz
22 0.054789 1 Cs dxy 23 -0.032118 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.730178D-01
MO Center= -6.2D-01, -1.4D-10, 1.0D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.383536 1 Cs s 5 -0.683431 1 Cs s
3 -0.412089 1 Cs s 2 -0.340994 1 Cs s
1 0.190780 1 Cs s 27 0.190528 1 Cs dxx
32 0.182035 1 Cs dzz 30 0.179798 1 Cs dyy
24 0.111815 1 Cs dyy 26 0.104116 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147639D-01
MO Center= -1.4D+00, 4.1D-09, -2.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.777600 1 Cs px 21 -0.605210 1 Cs dxx
42 -0.282741 2 N s 46 0.283408 2 N s
3 -0.276647 1 Cs s 47 -0.243907 2 N px
4 0.231566 1 Cs s 6 -0.205118 1 Cs px
25 -0.169931 1 Cs dyz 2 0.134785 1 Cs s
Vector 12 Occ=0.000000D+00 E=-1.134801D-01
MO Center= -4.8D-01, 1.9D-09, -1.7D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.545476 1 Cs dzz 24 0.542385 1 Cs dyy
25 0.431461 1 Cs dyz 20 -0.266415 1 Cs dzz
18 0.261068 1 Cs dyy 30 0.218054 1 Cs dyy
32 -0.217237 1 Cs dzz 19 0.209283 1 Cs dyz
31 0.172948 1 Cs dyz
Vector 13 Occ=0.000000D+00 E=-1.133907D-01
MO Center= -5.0D-01, -4.2D-10, 1.2D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.075857 1 Cs dyz 19 0.522082 1 Cs dyz
31 0.429570 1 Cs dyz 26 0.221886 1 Cs dzz
24 -0.200418 1 Cs dyy 12 0.124683 1 Cs px
20 0.120759 1 Cs dzz 21 -0.107638 1 Cs dxx
30 -0.087577 1 Cs dyy 18 -0.084094 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.124127D-01
MO Center= 6.8D-01, -3.5D-09, 1.7D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.762640 1 Cs pz 13 0.447782 1 Cs py
23 0.380410 1 Cs dxz 29 0.280274 1 Cs dxz
22 0.223252 1 Cs dxy 17 0.195962 1 Cs dxz
8 -0.190087 1 Cs pz 28 0.164444 1 Cs dxy
16 0.114998 1 Cs dxy 7 -0.111613 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.105617D-01
MO Center= 4.5D-01, -2.0D-09, 1.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.795844 1 Cs py 14 -0.467017 1 Cs pz
22 0.291901 1 Cs dxy 7 -0.204087 1 Cs py
28 0.200801 1 Cs dxy 23 -0.171946 1 Cs dxz
16 0.146531 1 Cs dxy 8 0.119755 1 Cs pz
29 -0.118195 1 Cs dxz 44 -0.099348 2 N py
Vector 16 Occ=0.000000D+00 E=-1.098471D-01
MO Center= -1.5D+00, 9.1D-10, -5.6D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.923832 1 Cs dxz 22 0.556697 1 Cs dxy
17 0.444666 1 Cs dxz 29 0.364766 1 Cs dxz
14 -0.356046 1 Cs pz 16 0.267869 1 Cs dxy
28 0.219681 1 Cs dxy 13 -0.212364 1 Cs py
8 0.099350 1 Cs pz 7 0.059293 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.097789D-01
MO Center= -1.3D+00, -1.4D-09, 8.8D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.978108 1 Cs dxy 23 -0.587560 1 Cs dxz
16 0.464871 1 Cs dxy 28 0.372535 1 Cs dxy
17 -0.279336 1 Cs dxz 13 -0.265101 1 Cs py
29 -0.223949 1 Cs dxz 14 0.160865 1 Cs pz
7 0.075933 1 Cs py 44 -0.071650 2 N py
Vector 18 Occ=0.000000D+00 E=-9.270188D-02
MO Center= 1.4D+00, -5.7D-10, 3.3D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.486915 1 Cs s 4 -1.660261 1 Cs s
30 -0.666047 1 Cs dyy 32 -0.655827 1 Cs dzz
21 0.646228 1 Cs dxx 12 0.636496 1 Cs px
42 -0.376612 2 N s 3 0.308949 1 Cs s
24 -0.219774 1 Cs dyy 26 -0.215219 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.360577D-02
MO Center= -1.3D+00, -5.0D-11, 5.9D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.140896 1 Cs s 4 -16.117379 1 Cs s
3 5.216334 1 Cs s 27 -3.667865 1 Cs dxx
30 -3.481639 1 Cs dyy 32 -3.459921 1 Cs dzz
2 -1.655729 1 Cs s 24 1.394686 1 Cs dyy
26 1.375037 1 Cs dzz 21 1.168318 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.575519D-02
MO Center= -5.6D-01, 2.9D-12, 7.0D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.519831 1 Cs dxz 28 0.894570 1 Cs dxy
23 -0.815945 1 Cs dxz 22 -0.480250 1 Cs dxy
17 -0.386424 1 Cs dxz 16 -0.227427 1 Cs dxy
49 0.074461 2 N pz 14 -0.069482 1 Cs pz
48 0.043880 2 N py 13 -0.040865 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.462831D-02
MO Center= -4.9D-01, 1.7D-10, -1.0D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.520200 1 Cs dxy 29 -0.894797 1 Cs dxz
22 -0.801415 1 Cs dxy 23 0.471729 1 Cs dxz
16 -0.376319 1 Cs dxy 17 0.221524 1 Cs dxz
48 0.092923 2 N py 13 -0.062217 1 Cs py
49 -0.054641 2 N pz 44 -0.044669 2 N py
Vector 22 Occ=0.000000D+00 E=-4.050073D-02
MO Center= -4.8D-01, 1.2D-10, -6.9D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.848775 1 Cs dyz 32 -0.810308 1 Cs dzz
30 0.796173 1 Cs dyy 25 -0.412099 1 Cs dyz
26 0.393782 1 Cs dzz 24 -0.386089 1 Cs dyy
19 -0.211566 1 Cs dyz 18 -0.200926 1 Cs dyy
20 0.199216 1 Cs dzz 5 0.025987 1 Cs s
Vector 23 Occ=0.000000D+00 E=-4.024375D-02
MO Center= -5.4D-01, 1.7D-10, -1.1D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.546085 1 Cs dyz 5 -1.335628 1 Cs s
4 1.251917 1 Cs s 32 0.818462 1 Cs dzz
25 -0.748377 1 Cs dyz 3 -0.473058 1 Cs s
26 -0.404339 1 Cs dzz 19 -0.384466 1 Cs dyz
2 0.175635 1 Cs s 15 0.145927 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.863817D-02
MO Center= -1.1D+00, 8.8D-10, -5.3D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.135959 1 Cs dxx 21 -0.631563 1 Cs dxx
5 -0.559919 1 Cs s 30 -0.466117 1 Cs dyy
31 0.435352 1 Cs dyz 24 0.341380 1 Cs dyy
15 -0.295072 1 Cs dxx 4 0.270714 1 Cs s
32 -0.229092 1 Cs dzz 26 0.227935 1 Cs dzz
Vector 25 Occ=0.000000D+00 E= 3.902773D-03
MO Center= -5.3D-01, 2.7D-11, -5.3D-12, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -83.133610 1 Cs s 4 76.062240 1 Cs s
3 -30.332896 1 Cs s 27 18.206577 1 Cs dxx
30 18.129930 1 Cs dyy 32 18.123065 1 Cs dzz
2 12.214013 1 Cs s 21 -8.136192 1 Cs dxx
24 -7.994018 1 Cs dyy 26 -7.992515 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.367134D-02
MO Center= 1.1D+00, 5.5D-10, -3.0D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.307195 1 Cs s 4 -19.018592 1 Cs s
3 5.890707 1 Cs s 30 -5.013717 1 Cs dyy
32 -5.007380 1 Cs dzz 27 -4.850633 1 Cs dxx
2 -2.375986 1 Cs s 46 2.160260 2 N s
47 -1.687641 2 N px 24 1.523418 1 Cs dyy
Vector 27 Occ=0.000000D+00 E= 3.927498D-02
MO Center= 2.4D+00, -9.7D-09, 5.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.372716 2 N py 49 -0.803864 2 N pz
28 -0.783047 1 Cs dxy 13 -0.479271 1 Cs py
44 -0.469296 2 N py 29 0.458554 1 Cs dxz
22 -0.406673 1 Cs dxy 14 0.280656 1 Cs pz
45 0.274858 2 N pz 23 0.238136 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.072385D-02
MO Center= 8.0D-01, 8.1D-09, -4.8D-09, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 94.687630 1 Cs s 4 -72.111500 1 Cs s
30 -21.985410 1 Cs dyy 32 -21.990486 1 Cs dzz
27 -21.178257 1 Cs dxx 3 19.308742 1 Cs s
2 -7.165585 1 Cs s 21 5.036484 1 Cs dxx
24 4.726192 1 Cs dyy 26 4.726881 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.272822D-02
MO Center= 2.4D+00, 5.7D-11, -1.4D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.358620 2 N pz 48 0.795591 2 N py
29 -0.756413 1 Cs dxz 14 -0.481248 1 Cs pz
28 -0.442947 1 Cs dxy 23 -0.421152 1 Cs dxz
45 -0.405478 2 N pz 13 -0.281819 1 Cs py
22 -0.246633 1 Cs dxy 44 -0.237403 2 N py
Vector 30 Occ=0.000000D+00 E= 5.484560D-02
MO Center= 1.6D+00, 9.4D-10, -5.1D-10, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 94.909851 1 Cs s 4 -75.295905 1 Cs s
3 22.268711 1 Cs s 27 -22.363747 1 Cs dxx
30 -21.572002 1 Cs dyy 32 -21.565258 1 Cs dzz
2 -8.395351 1 Cs s 24 5.573035 1 Cs dyy
26 5.571137 1 Cs dzz 21 5.375362 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.431973D-01
MO Center= -4.9D-01, 3.9D-11, -2.4D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.378195 1 Cs py 7 -0.933028 1 Cs py
11 -0.805349 1 Cs pz 8 0.545214 1 Cs pz
13 -0.479715 1 Cs py 14 0.280341 1 Cs pz
48 -0.192421 2 N py 28 0.143223 1 Cs dxy
49 0.112413 2 N pz 29 -0.083675 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.439171D-01
MO Center= -4.9D-01, 1.2D-11, -4.6D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.377027 1 Cs pz 8 -0.932193 1 Cs pz
10 0.804664 1 Cs py 7 -0.544726 1 Cs py
14 -0.470164 1 Cs pz 13 -0.274721 1 Cs py
49 -0.210344 2 N pz 29 0.157320 1 Cs dxz
48 -0.122942 2 N py 28 0.091947 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.989508D-01
MO Center= -3.4D-01, -1.1D-10, 6.5D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.741920 1 Cs s 4 -2.938161 1 Cs s
42 1.621569 2 N s 3 1.524191 1 Cs s
32 -1.302501 1 Cs dzz 30 -1.286585 1 Cs dyy
46 -1.025886 2 N s 27 -0.810465 1 Cs dxx
9 0.780222 1 Cs px 20 -0.742751 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.081718D-01
MO Center= -4.8D-01, -3.4D-11, 2.3D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.134157 1 Cs dyz 25 -1.021111 1 Cs dyz
20 -0.686264 1 Cs dzz 18 0.680676 1 Cs dyy
26 0.620397 1 Cs dzz 24 -0.609917 1 Cs dyy
31 0.417847 1 Cs dyz 30 0.251120 1 Cs dyy
32 -0.252155 1 Cs dzz
Vector 35 Occ=0.000000D+00 E= 2.082091D-01
MO Center= -4.8D-01, -4.8D-11, 2.5D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.364555 1 Cs dyz 25 -1.228810 1 Cs dyz
18 -0.581687 1 Cs dyy 20 0.551776 1 Cs dzz
24 0.538148 1 Cs dyy 31 0.503154 1 Cs dyz
26 -0.482245 1 Cs dzz 30 -0.210652 1 Cs dyy
32 0.207013 1 Cs dzz 42 0.071358 2 N s
Vector 36 Occ=0.000000D+00 E= 2.128231D-01
MO Center= -5.0D-01, -3.4D-11, 2.0D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.541361 1 Cs dxy 22 -1.456477 1 Cs dxy
17 -0.902958 1 Cs dxz 23 0.853233 1 Cs dxz
28 0.454959 1 Cs dxy 29 -0.266529 1 Cs dxz
48 0.173923 2 N py 49 -0.101886 2 N pz
13 -0.049052 1 Cs py 10 -0.036727 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.142881D-01
MO Center= -4.9D-01, -9.1D-13, -5.1D-12, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.539060 1 Cs dxz 23 -1.459678 1 Cs dxz
16 0.901611 1 Cs dxy 22 -0.855106 1 Cs dxy
29 0.452565 1 Cs dxz 28 0.265116 1 Cs dxy
49 0.176734 2 N pz 48 0.103535 2 N py
11 -0.047612 1 Cs pz 14 -0.046887 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.866485D-01
MO Center= -1.6D-01, -2.7D-11, 2.3D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 45.699904 1 Cs s 4 -29.936715 1 Cs s
3 16.325372 1 Cs s 27 -10.798331 1 Cs dxx
30 -10.712619 1 Cs dyy 32 -10.712141 1 Cs dzz
2 -8.506437 1 Cs s 15 -3.269862 1 Cs dxx
18 -2.835851 1 Cs dyy 20 -2.830576 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.123202D-01
MO Center= -4.0D-01, -8.2D-12, 5.7D-12, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.450522 1 Cs s 4 -15.306312 1 Cs s
3 9.066933 1 Cs s 30 -5.564705 1 Cs dyy
32 -5.563807 1 Cs dzz 27 -5.327170 1 Cs dxx
2 -5.009655 1 Cs s 9 -1.958428 1 Cs px
18 -1.897880 1 Cs dyy 20 -1.895560 1 Cs dzz
Vector 40 Occ=0.000000D+00 E= 5.229015D-01
MO Center= 2.7D+00, -4.3D-11, 2.6D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.410530 2 N s 4 3.537088 1 Cs s
46 -3.285322 2 N s 38 -3.223742 2 N s
5 -2.882421 1 Cs s 3 -1.651941 1 Cs s
56 -1.636594 2 N dxx 59 -1.636749 2 N dyy
61 -1.635995 2 N dzz 27 1.021096 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.477478D-01
MO Center= 2.8D+00, -2.0D-11, 5.8D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.497270 2 N pz 44 0.878472 2 N py
49 -0.864412 2 N pz 41 -0.734631 2 N pz
48 -0.507158 2 N py 40 -0.431036 2 N py
29 0.309296 1 Cs dxz 37 -0.224349 2 N pz
28 0.181465 1 Cs dxy 14 0.156741 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.656508D-01
MO Center= 2.8D+00, 2.1D-10, -1.2D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.476017 2 N py 45 -0.866026 2 N pz
48 -0.839381 2 N py 40 -0.771748 2 N py
49 0.492497 2 N pz 41 0.452792 2 N pz
28 0.297482 1 Cs dxy 36 -0.228180 2 N py
29 -0.174545 1 Cs dxz 13 0.151275 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.897113D-01
MO Center= 2.9D+00, -2.5D-10, 1.5D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.491289 1 Cs s 43 -1.727910 2 N px
4 -1.706786 1 Cs s 39 0.868533 2 N px
47 0.724472 2 N px 27 -0.710863 1 Cs dxx
30 -0.582976 1 Cs dyy 32 -0.582832 1 Cs dzz
42 -0.552041 2 N s 46 0.457344 2 N s
Vector 44 Occ=0.000000D+00 E= 8.514399D-01
MO Center= 2.8D+00, 7.1D-11, -4.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.842703 2 N dyz 59 0.753480 2 N dyy
61 -0.753498 2 N dzz 25 -0.034934 1 Cs dyz
24 -0.031233 1 Cs dyy 26 0.031235 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.584677D-01
MO Center= 2.8D+00, 1.5D-10, -9.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508653 2 N dyz 59 -0.426090 2 N dyy
61 0.417532 2 N dzz 5 -0.081373 1 Cs s
4 0.070961 1 Cs s 25 -0.062006 1 Cs dyz
42 0.051138 2 N s 3 -0.045995 1 Cs s
46 -0.045725 2 N s 19 0.030910 1 Cs dyz
Vector 46 Occ=0.000000D+00 E= 8.918069D-01
MO Center= 2.8D+00, -1.3D-10, 8.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.495878 2 N dxy 58 -0.877532 2 N dxz
22 0.271141 1 Cs dxy 23 -0.159063 1 Cs dxz
48 -0.150801 2 N py 44 0.134843 2 N py
10 0.099422 1 Cs py 49 0.088462 2 N pz
16 -0.079193 1 Cs dxy 45 -0.079097 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.949253D-01
MO Center= 2.8D+00, -5.5D-11, 4.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.496421 2 N dxz 57 0.877851 2 N dxy
23 0.274201 1 Cs dxz 22 0.160853 1 Cs dxy
49 -0.148975 2 N pz 45 0.128160 2 N pz
11 0.100560 1 Cs pz 48 -0.087397 2 N py
17 -0.080090 1 Cs dxz 44 0.075190 2 N py
Vector 48 Occ=0.000000D+00 E= 9.588967D-01
MO Center= 2.5D+00, -1.3D-12, -7.3D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.407624 1 Cs s 3 3.340915 1 Cs s
4 -3.208664 1 Cs s 2 -1.188840 1 Cs s
56 1.088041 2 N dxx 15 -1.031650 1 Cs dxx
30 -1.031634 1 Cs dyy 32 -1.031657 1 Cs dzz
27 -0.966448 1 Cs dxx 46 0.967584 2 N s
Vector 49 Occ=0.000000D+00 E= 1.230311D+00
MO Center= -3.5D-01, 2.8D-12, 5.8D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.402805 1 Cs s 5 23.004713 1 Cs s
4 -15.026285 1 Cs s 2 -10.315835 1 Cs s
15 -6.434235 1 Cs dxx 18 -6.465722 1 Cs dyy
20 -6.465739 1 Cs dzz 27 -5.388112 1 Cs dxx
30 -5.379697 1 Cs dyy 32 -5.379898 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.913839D+00
MO Center= 2.8D+00, 1.1D-11, -7.0D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.509822 2 N s 56 -2.758826 2 N dxx
59 -2.740916 2 N dyy 61 -2.744829 2 N dzz
46 -1.972619 2 N s 38 -1.700573 2 N s
4 1.379683 1 Cs s 5 -0.900429 1 Cs s
27 0.386569 1 Cs dxx 3 -0.383267 1 Cs s
Vector 51 Occ=0.000000D+00 E= 3.594311D+00
MO Center= 2.8D+00, -5.2D-13, 1.1D-12, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.368962 2 N pz 37 -1.114145 2 N pz
40 0.805798 2 N py 45 -0.807190 2 N pz
36 -0.655842 2 N py 44 -0.475124 2 N py
49 0.346188 2 N pz 48 0.203773 2 N py
29 -0.111242 1 Cs dxz 28 -0.065479 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.614520D+00
MO Center= 2.8D+00, -2.4D-11, 1.4D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.355981 2 N py 36 -1.119985 2 N py
41 -0.798211 2 N pz 44 -0.797139 2 N py
37 0.659255 2 N pz 45 0.469248 2 N pz
48 0.342530 2 N py 49 -0.201634 2 N pz
28 -0.109883 1 Cs dxy 29 0.064685 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.663505D+00
MO Center= 2.8D+00, 1.4D-11, -9.0D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.590211 2 N px 35 -1.296792 2 N px
43 -0.943623 2 N px 5 0.570969 1 Cs s
47 0.340409 2 N px 4 -0.331199 1 Cs s
3 -0.282096 1 Cs s 27 -0.176601 1 Cs dxx
2 0.172173 1 Cs s 30 -0.139682 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.449730D+00
MO Center= 2.8D+00, -2.1D-13, -6.7D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.654219 2 N dyz 60 -0.764318 2 N dyz
55 0.577533 2 N dzz 53 -0.421442 2 N dyy
61 -0.248757 2 N dzz 59 0.212984 2 N dyy
50 -0.138689 2 N dxx 3 -0.133426 1 Cs s
56 0.091304 2 N dxx 42 -0.069607 2 N s
Vector 55 Occ=0.000000D+00 E= 4.458321D+00
MO Center= 2.8D+00, 1.0D-11, -5.3D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.006098 2 N dyz 53 0.837413 2 N dyy
55 -0.831140 2 N dzz 60 -0.466866 2 N dyz
59 -0.388092 2 N dyy 61 0.386456 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.492939D+00
MO Center= 2.8D+00, -9.8D-12, 6.9D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683717 2 N dxz 51 0.984631 2 N dxy
58 -0.787525 2 N dxz 57 -0.460540 2 N dxy
23 -0.084088 1 Cs dxz 22 -0.049174 1 Cs dxy
49 0.032440 2 N pz 11 -0.027367 1 Cs pz
Vector 57 Occ=0.000000D+00 E= 4.516993D+00
MO Center= 2.8D+00, -2.2D-11, 1.3D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683721 2 N dxy 52 -0.984634 2 N dxz
57 -0.787748 2 N dxy 58 0.460674 2 N dxz
22 -0.084287 1 Cs dxy 23 0.049291 1 Cs dxz
48 0.032111 2 N py 10 -0.027415 1 Cs py
Vector 58 Occ=0.000000D+00 E= 4.553680D+00
MO Center= 2.8D+00, 2.0D-11, -1.2D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.121218 2 N dxx 3 1.025874 1 Cs s
53 -0.620887 2 N dyy 56 -0.596330 2 N dxx
55 -0.500908 2 N dzz 2 -0.495492 1 Cs s
46 -0.288156 2 N s 18 -0.268496 1 Cs dyy
20 -0.268952 1 Cs dzz 59 0.255310 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.224743D+01
MO Center= 2.8D+00, 9.8D-14, -6.6D-14, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.325457 2 N s 42 4.799475 2 N s
50 -3.209732 2 N dxx 53 -3.212009 2 N dyy
55 -3.210346 2 N dzz 56 -2.271189 2 N dxx
59 -2.265737 2 N dyy 61 -2.266848 2 N dzz
34 -1.880835 2 N s 46 -0.900962 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043492D+01
MO Center= -4.8D-01, 3.2D-13, 3.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.671211 1 Cs s 3 5.446694 1 Cs s
4 -3.967678 1 Cs s 1 -1.721676 1 Cs s
15 -1.541000 1 Cs dxx 18 -1.542059 1 Cs dyy
20 -1.542060 1 Cs dzz 2 -1.454694 1 Cs s
27 -1.312683 1 Cs dxx 30 -1.313995 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.834225D+01
MO Center= 2.8D+00, 1.8D-14, -1.2D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.316108 2 N s 42 5.063133 2 N s
34 -4.254725 2 N s 33 2.599276 2 N s
50 -2.377687 2 N dxx 53 -2.379716 2 N dyy
55 -2.379734 2 N dzz 56 -2.204783 2 N dxx
59 -2.199176 2 N dyy 61 -2.199210 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.504285D+01
MO Center= 2.8D+00, -2.8D-15, -3.4D-15, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560527 2 N s 34 0.458058 2 N s
42 0.028732 2 N s 38 0.025830 2 N s
Vector 2 Occ=1.000000D+00 E=-1.317561D+00
MO Center= -4.8D-01, -9.8D-13, 6.0D-13, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822269 1 Cs s 3 0.570945 1 Cs s
1 -0.514128 1 Cs s 5 0.248099 1 Cs s
4 -0.185244 1 Cs s 27 -0.056965 1 Cs dxx
30 -0.056930 1 Cs dyy 32 -0.056927 1 Cs dzz
15 -0.046295 1 Cs dxx 18 -0.043692 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.557545D-01
MO Center= 2.8D+00, -2.9D-11, 1.7D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.608826 2 N s 42 0.415879 2 N s
34 -0.199604 2 N s 33 -0.128469 2 N s
6 0.036158 1 Cs px 2 -0.033467 1 Cs s
59 0.032410 2 N dyy 56 0.026709 2 N dxx
46 0.026166 2 N s
Vector 4 Occ=1.000000D+00 E=-7.704523D-01
MO Center= -4.8D-01, -1.0D-12, 7.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782503 1 Cs py 8 -0.458614 1 Cs pz
10 0.110610 1 Cs py 11 -0.064827 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.701508D-01
MO Center= -4.8D-01, -3.0D-13, 1.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782657 1 Cs pz 7 0.458704 1 Cs py
11 0.110407 1 Cs pz 10 0.064708 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.680605D-01
MO Center= -4.5D-01, -8.7D-12, 5.5D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.902280 1 Cs px 9 0.129547 1 Cs px
38 -0.050529 2 N s 42 -0.030851 2 N s
Vector 7 Occ=1.000000D+00 E=-5.065720D-01
MO Center= 2.8D+00, -2.7D-11, 1.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.438774 2 N px 39 0.429852 2 N px
35 0.298166 2 N px 5 0.169700 1 Cs s
6 0.128031 1 Cs px 4 -0.112055 1 Cs s
2 0.096006 1 Cs s 38 0.058758 2 N s
47 0.054573 2 N px 42 -0.048498 2 N s
Vector 8 Occ=0.000000D+00 E=-2.917068D-01
MO Center= 2.8D+00, -1.1D-10, 6.6D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.374335 2 N py 40 0.342604 2 N py
36 0.224571 2 N py 45 -0.219404 2 N pz
41 -0.200805 2 N pz 48 0.144474 2 N py
37 -0.131625 2 N pz 49 -0.084680 2 N pz
22 0.064076 1 Cs dxy 16 0.039356 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.481696D-01
MO Center= 2.8D+00, -1.6D-12, 1.6D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.362479 2 N pz 41 0.304123 2 N pz
49 0.216619 2 N pz 44 0.212455 2 N py
37 0.207220 2 N pz 40 0.178253 2 N py
48 0.126963 2 N py 36 0.121455 2 N py
23 0.097350 1 Cs dxz 17 0.060423 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.725240D-01
MO Center= -6.3D-01, 2.8D-10, -1.7D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.079211 1 Cs s 5 -0.418107 1 Cs s
2 -0.373004 1 Cs s 3 -0.318529 1 Cs s
1 0.191717 1 Cs s 24 0.155071 1 Cs dyy
26 0.151895 1 Cs dzz 27 0.130209 1 Cs dxx
30 0.123863 1 Cs dyy 32 0.118201 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143083D-01
MO Center= -1.4D+00, -3.0D-09, 1.9D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.709195 1 Cs px 21 -0.536978 1 Cs dxx
46 0.410467 2 N s 5 0.358964 1 Cs s
4 -0.320748 1 Cs s 42 -0.310470 2 N s
25 -0.267194 1 Cs dyz 47 -0.264955 2 N px
24 0.235551 1 Cs dyy 6 -0.202178 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.127404D-01
MO Center= -4.8D-01, 1.2D-09, -8.0D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.555028 1 Cs dzz 24 0.541595 1 Cs dyy
25 0.462622 1 Cs dyz 20 -0.267837 1 Cs dzz
18 0.262413 1 Cs dyy 19 0.223841 1 Cs dyz
32 -0.197711 1 Cs dzz 30 0.196557 1 Cs dyy
31 0.167110 1 Cs dyz
Vector 13 Occ=0.000000D+00 E=-1.126419D-01
MO Center= -5.5D-01, 7.2D-10, -4.5D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.062799 1 Cs dyz 19 0.514114 1 Cs dyz
31 0.379782 1 Cs dyz 26 0.274970 1 Cs dzz
12 0.186004 1 Cs px 24 -0.163105 1 Cs dyy
21 -0.142543 1 Cs dxx 46 0.133002 2 N s
20 0.128273 1 Cs dzz 42 -0.092700 2 N s
Vector 14 Occ=0.000000D+00 E=-1.096074D-01
MO Center= -1.7D+00, -1.3D-10, 1.6D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.745987 1 Cs dxy 13 -0.590283 1 Cs py
23 -0.438660 1 Cs dxz 16 0.351128 1 Cs dxy
14 0.347336 1 Cs pz 28 0.262860 1 Cs dxy
17 -0.206466 1 Cs dxz 7 0.161269 1 Cs py
29 -0.154550 1 Cs dxz 8 -0.094890 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.088030D-01
MO Center= -1.7D+00, -1.3D-09, 7.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.758194 1 Cs dxz 14 -0.575493 1 Cs pz
22 0.446671 1 Cs dxy 17 0.354940 1 Cs dxz
13 -0.337932 1 Cs py 29 0.279533 1 Cs dxz
16 0.209122 1 Cs dxy 28 0.164745 1 Cs dxy
8 0.161183 1 Cs pz 7 0.094665 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.069421D-01
MO Center= 7.9D-01, 2.8D-09, -1.7D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.720240 1 Cs dxy 13 0.596728 1 Cs py
23 -0.423337 1 Cs dxz 14 -0.349538 1 Cs pz
16 0.349865 1 Cs dxy 28 0.311118 1 Cs dxy
17 -0.205618 1 Cs dxz 29 -0.182824 1 Cs dxz
7 -0.150218 1 Cs py 44 -0.131193 2 N py
Vector 17 Occ=0.000000D+00 E=-1.012023D-01
MO Center= 7.0D-01, 3.7D-10, -3.1D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.750607 1 Cs dxz 14 0.619126 1 Cs pz
22 0.440190 1 Cs dxy 13 0.363353 1 Cs py
17 0.357150 1 Cs dxz 29 0.257824 1 Cs dxz
16 0.209459 1 Cs dxy 8 -0.154436 1 Cs pz
28 0.151188 1 Cs dxy 45 -0.145606 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.343170D-02
MO Center= 1.4D+00, 7.9D-10, -5.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.321032 1 Cs s 4 -2.541159 1 Cs s
32 -0.859821 1 Cs dzz 30 -0.847957 1 Cs dyy
21 0.701190 1 Cs dxx 3 0.578004 1 Cs s
12 0.549267 1 Cs px 42 -0.443600 2 N s
27 -0.206148 1 Cs dxx 18 -0.201674 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.129614D-02
MO Center= -1.2D+00, 1.8D-11, 9.2D-12, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.887256 1 Cs s 4 -17.639393 1 Cs s
3 5.760857 1 Cs s 27 -3.987453 1 Cs dxx
32 -3.904586 1 Cs dzz 30 -3.863040 1 Cs dyy
2 -1.873456 1 Cs s 26 1.556070 1 Cs dzz
24 1.530099 1 Cs dyy 21 1.277816 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.289438D-02
MO Center= -4.2D-01, -1.7D-10, 9.8D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.521390 1 Cs dxy 29 -0.891487 1 Cs dxz
22 -0.790959 1 Cs dxy 23 0.463478 1 Cs dxz
16 -0.372990 1 Cs dxy 17 0.218564 1 Cs dxz
48 0.103596 2 N py 49 -0.060696 2 N pz
44 -0.052773 2 N py 13 -0.047822 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.960363D-02
MO Center= -3.6D-01, -3.9D-11, -4.8D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.550865 1 Cs dxz 28 0.908752 1 Cs dxy
23 -0.750348 1 Cs dxz 22 -0.439680 1 Cs dxy
17 -0.359749 1 Cs dxz 16 -0.210798 1 Cs dxy
49 0.067562 2 N pz 45 -0.049609 2 N pz
48 0.039603 2 N py 41 -0.030945 2 N pz
Vector 22 Occ=0.000000D+00 E=-3.775400D-02
MO Center= -1.0D+00, -1.2D-09, 8.1D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.083615 1 Cs dxx 31 0.744481 1 Cs dyz
5 -0.706153 1 Cs s 21 -0.581793 1 Cs dxx
30 -0.472396 1 Cs dyy 24 0.368120 1 Cs dyy
25 -0.350784 1 Cs dyz 4 0.328361 1 Cs s
15 -0.278668 1 Cs dxx 19 -0.183002 1 Cs dyz
Vector 23 Occ=0.000000D+00 E=-3.629248D-02
MO Center= -4.8D-01, -2.6D-10, 1.1D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.967815 1 Cs dyz 32 -0.800120 1 Cs dzz
30 0.744296 1 Cs dyy 25 -0.451115 1 Cs dyz
26 0.364067 1 Cs dzz 24 -0.355709 1 Cs dyy
19 -0.237427 1 Cs dyz 5 0.223384 1 Cs s
18 -0.202589 1 Cs dyy 4 -0.186380 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.607688D-02
MO Center= -6.1D-01, -8.1D-11, 1.4D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.223198 1 Cs s 4 -2.745233 1 Cs s
31 1.351626 1 Cs dyz 27 -1.170459 1 Cs dxx
30 -0.897601 1 Cs dyy 3 0.866436 1 Cs s
25 -0.629471 1 Cs dyz 21 0.528679 1 Cs dxx
19 -0.331888 1 Cs dyz 2 -0.314356 1 Cs s
Vector 25 Occ=0.000000D+00 E= 4.870248D-03
MO Center= -3.0D-01, 3.3D-11, -1.2D-11, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -79.939450 1 Cs s 4 72.742054 1 Cs s
3 -29.034237 1 Cs s 27 17.457448 1 Cs dxx
30 17.476596 1 Cs dyy 32 17.487203 1 Cs dzz
2 11.693861 1 Cs s 21 -7.949127 1 Cs dxx
24 -7.601586 1 Cs dyy 26 -7.605460 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.862280D-02
MO Center= 1.0D+00, -2.1D-10, 1.3D-10, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 42.569194 1 Cs s 4 -37.251972 1 Cs s
3 12.817491 1 Cs s 27 -9.495365 1 Cs dxx
30 -9.427919 1 Cs dyy 32 -9.441147 1 Cs dzz
2 -5.116872 1 Cs s 24 3.372482 1 Cs dyy
26 3.375951 1 Cs dzz 46 2.524294 2 N s
Vector 27 Occ=0.000000D+00 E= 3.754869D-02
MO Center= 2.4D+00, 5.8D-09, -3.4D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.364629 2 N py 49 -0.800534 2 N pz
28 -0.792638 1 Cs dxy 44 -0.478514 2 N py
13 -0.472228 1 Cs py 29 0.464946 1 Cs dxz
22 -0.396627 1 Cs dxy 45 0.280734 2 N pz
14 0.277010 1 Cs pz 23 0.232677 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.117129D-02
MO Center= 1.4D+00, -5.2D-09, 2.7D-09, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 73.285313 1 Cs s 4 -54.563006 1 Cs s
30 -17.174320 1 Cs dyy 32 -17.165913 1 Cs dzz
27 -16.198170 1 Cs dxx 3 13.537853 1 Cs s
2 -4.938792 1 Cs s 21 3.522797 1 Cs dxx
24 3.278284 1 Cs dyy 26 3.275979 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.317043D-02
MO Center= 2.5D+00, 4.4D-11, 2.8D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.351278 2 N pz 48 0.792718 2 N py
29 -0.749057 1 Cs dxz 45 -0.507733 2 N pz
14 -0.459736 1 Cs pz 28 -0.439465 1 Cs dxy
23 -0.387203 1 Cs dxz 44 -0.297836 2 N py
13 -0.269712 1 Cs py 22 -0.227148 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.205045D-02
MO Center= 8.7D-01, -5.5D-10, 3.8D-10, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 108.109018 1 Cs s 4 -85.325810 1 Cs s
27 -25.304825 1 Cs dxx 3 25.011679 1 Cs s
30 -24.639900 1 Cs dyy 32 -24.645211 1 Cs dzz
2 -9.405215 1 Cs s 24 6.253564 1 Cs dyy
26 6.254404 1 Cs dzz 21 6.203691 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.436441D-01
MO Center= -4.9D-01, -8.5D-11, 5.2D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.376728 1 Cs py 7 -0.931946 1 Cs py
11 -0.808723 1 Cs pz 8 0.547447 1 Cs pz
13 -0.487506 1 Cs py 14 0.286362 1 Cs pz
48 -0.172757 2 N py 28 0.127755 1 Cs dxy
49 0.101506 2 N pz 29 -0.075052 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.446702D-01
MO Center= -4.8D-01, -7.0D-11, 3.3D-12, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.376558 1 Cs pz 8 -0.930958 1 Cs pz
10 0.808623 1 Cs py 7 -0.546867 1 Cs py
14 -0.491385 1 Cs pz 13 -0.288662 1 Cs py
49 -0.171482 2 N pz 29 0.117195 1 Cs dxz
48 -0.100710 2 N py 28 0.068838 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.971165D-01
MO Center= -3.7D-01, 1.4D-10, -8.7D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.247945 1 Cs s 4 -4.853712 1 Cs s
3 2.296597 1 Cs s 30 -1.869096 1 Cs dyy
32 -1.860297 1 Cs dzz 42 1.449619 2 N s
27 -1.413145 1 Cs dxx 2 -1.071283 1 Cs s
46 -0.922715 2 N s 18 -0.858199 1 Cs dyy
Vector 34 Occ=0.000000D+00 E= 2.084849D-01
MO Center= -4.8D-01, 4.6D-11, -3.4D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.731410 1 Cs dyz 25 -1.562226 1 Cs dyz
31 0.645357 1 Cs dyz 5 -0.325498 1 Cs s
4 0.224860 1 Cs s 18 0.218408 1 Cs dyy
24 -0.194924 1 Cs dyy 20 -0.170141 1 Cs dzz
26 0.155586 1 Cs dzz 30 0.153221 1 Cs dyy
Vector 35 Occ=0.000000D+00 E= 2.085048D-01
MO Center= -4.8D-01, 4.9D-11, -2.6D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.887390 1 Cs dzz 18 0.844396 1 Cs dyy
26 0.798641 1 Cs dzz 24 -0.763661 1 Cs dyy
32 -0.394587 1 Cs dzz 19 -0.387698 1 Cs dyz
25 0.349826 1 Cs dyz 5 0.289441 1 Cs s
30 0.250956 1 Cs dyy 4 -0.199904 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.131970D-01
MO Center= -4.9D-01, 1.3D-11, -7.1D-12, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.538480 1 Cs dxy 22 -1.455016 1 Cs dxy
17 -0.905650 1 Cs dxz 23 0.856520 1 Cs dxz
28 0.458568 1 Cs dxy 29 -0.269951 1 Cs dxz
48 0.169487 2 N py 49 -0.099772 2 N pz
13 -0.046118 1 Cs py 10 -0.040946 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.134460D-01
MO Center= -4.9D-01, -1.1D-11, -3.1D-12, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.538604 1 Cs dxz 23 -1.456715 1 Cs dxz
16 0.905720 1 Cs dxy 22 -0.857513 1 Cs dxy
29 0.461043 1 Cs dxz 28 0.271391 1 Cs dxy
49 0.169371 2 N pz 48 0.099702 2 N py
14 -0.045491 1 Cs pz 11 -0.042607 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.843359D-01
MO Center= -1.3D-01, 2.1D-11, -5.2D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 43.322404 1 Cs s 4 -28.485097 1 Cs s
3 15.310140 1 Cs s 27 -10.278202 1 Cs dxx
30 -10.135426 1 Cs dyy 32 -10.134230 1 Cs dzz
2 -7.924606 1 Cs s 15 -3.132049 1 Cs dxx
18 -2.608083 1 Cs dyy 20 -2.607395 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.098914D-01
MO Center= -4.9D-01, 1.1D-11, -5.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 27.712248 1 Cs s 4 -17.879482 1 Cs s
3 10.578296 1 Cs s 30 -6.581794 1 Cs dyy
32 -6.580707 1 Cs dzz 27 -6.315708 1 Cs dxx
2 -5.830743 1 Cs s 18 -2.164930 1 Cs dyy
20 -2.164770 1 Cs dzz 9 -1.806072 1 Cs px
Vector 40 Occ=0.000000D+00 E= 5.193120D-01
MO Center= 2.6D+00, 1.1D-10, -6.7D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.602050 2 N s 4 3.967268 1 Cs s
5 -3.473301 1 Cs s 46 -3.415922 2 N s
38 -3.272128 2 N s 3 -1.818663 1 Cs s
59 -1.691568 2 N dyy 61 -1.690028 2 N dzz
56 -1.680053 2 N dxx 27 1.159274 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.679626D-01
MO Center= 2.8D+00, -2.9D-10, 1.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.475063 2 N py 45 -0.864626 2 N pz
48 -0.849982 2 N py 40 -0.790461 2 N py
49 0.498227 2 N pz 41 0.463340 2 N pz
28 0.300003 1 Cs dxy 36 -0.224727 2 N py
29 -0.175849 1 Cs dxz 13 0.152782 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.834997D-01
MO Center= 2.8D+00, 3.5D-11, -2.5D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.475823 2 N pz 44 0.865073 2 N py
49 -0.859662 2 N pz 41 -0.813476 2 N pz
48 -0.503903 2 N py 40 -0.476828 2 N py
29 0.297778 1 Cs dxz 37 -0.217229 2 N pz
28 0.174548 1 Cs dxy 14 0.152805 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.931854D-01
MO Center= 2.9D+00, 2.8D-10, -1.6D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.536555 1 Cs s 4 -1.738461 1 Cs s
43 -1.720810 2 N px 39 0.883740 2 N px
27 -0.724580 1 Cs dxx 47 0.718779 2 N px
42 -0.603151 2 N s 30 -0.592994 1 Cs dyy
32 -0.593049 1 Cs dzz 46 0.482982 2 N s
Vector 44 Occ=0.000000D+00 E= 8.771899D-01
MO Center= 2.8D+00, -2.8D-10, 1.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.495103 2 N dyz 59 -0.506097 2 N dyy
5 0.352791 1 Cs s 61 0.332454 2 N dzz
4 -0.266592 1 Cs s 3 0.243942 1 Cs s
56 0.145029 2 N dxx 46 0.137243 2 N s
9 -0.128885 1 Cs px 15 -0.093465 1 Cs dxx
Vector 45 Occ=0.000000D+00 E= 8.807846D-01
MO Center= 2.8D+00, -1.0D-10, 6.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.848977 2 N dyz 59 0.756812 2 N dyy
61 -0.756932 2 N dzz 25 -0.034053 1 Cs dyz
24 -0.030350 1 Cs dyy 26 0.030364 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.923385D-01
MO Center= 2.8D+00, 2.9D-10, -1.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.501041 2 N dxy 58 -0.879783 2 N dxz
22 0.274796 1 Cs dxy 23 -0.161062 1 Cs dxz
48 -0.153553 2 N py 44 0.137061 2 N py
10 0.100762 1 Cs py 49 0.090000 2 N pz
16 -0.080453 1 Cs dxy 45 -0.080333 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.172588D-01
MO Center= 2.8D+00, 6.7D-11, -3.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.503567 2 N dxz 57 0.881263 2 N dxy
23 0.268554 1 Cs dxz 22 0.157403 1 Cs dxy
49 -0.149233 2 N pz 45 0.130693 2 N pz
11 0.098444 1 Cs pz 48 -0.087468 2 N py
17 -0.077454 1 Cs dxz 44 0.076602 2 N py
Vector 48 Occ=0.000000D+00 E= 9.696058D-01
MO Center= 2.5D+00, -1.6D-11, 9.3D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.636480 1 Cs s 3 3.566920 1 Cs s
4 -3.345472 1 Cs s 2 -1.291770 1 Cs s
15 -1.086135 1 Cs dxx 30 -1.086229 1 Cs dyy
32 -1.085867 1 Cs dzz 56 1.089200 2 N dxx
27 -1.020041 1 Cs dxx 18 -1.004307 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.230318D+00
MO Center= -3.4D-01, 5.7D-12, 4.3D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.364021 1 Cs s 5 22.980957 1 Cs s
4 -15.012089 1 Cs s 2 -10.299743 1 Cs s
15 -6.423688 1 Cs dxx 18 -6.455222 1 Cs dyy
20 -6.455123 1 Cs dzz 27 -5.383091 1 Cs dxx
30 -5.373967 1 Cs dyy 32 -5.373877 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.921147D+00
MO Center= 2.8D+00, -1.1D-11, 6.8D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.431429 2 N s 56 -2.741016 2 N dxx
59 -2.718643 2 N dyy 61 -2.724830 2 N dzz
46 -1.993899 2 N s 38 -1.653209 2 N s
4 1.406266 1 Cs s 5 -0.929444 1 Cs s
27 0.391006 1 Cs dxx 34 -0.335942 2 N s
Vector 51 Occ=0.000000D+00 E= 3.633850D+00
MO Center= 2.8D+00, 4.3D-11, -2.5D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.350491 2 N py 36 -1.123620 2 N py
41 -0.791638 2 N pz 44 -0.788596 2 N py
37 0.658650 2 N pz 45 0.462263 2 N pz
48 0.340435 2 N py 49 -0.199557 2 N pz
28 -0.109079 1 Cs dxy 29 0.063941 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.669665D+00
MO Center= 2.8D+00, -3.5D-11, 1.9D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.586600 2 N px 35 -1.298062 2 N px
43 -0.937836 2 N px 5 0.575103 1 Cs s
47 0.338887 2 N px 4 -0.332569 1 Cs s
3 -0.274267 1 Cs s 27 -0.177465 1 Cs dxx
2 0.168026 1 Cs s 30 -0.140723 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.691485D+00
MO Center= 2.8D+00, 9.7D-13, 4.2D-13, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.341422 2 N pz 37 -1.126210 2 N pz
40 0.786323 2 N py 45 -0.772971 2 N pz
36 -0.660168 2 N py 44 -0.453106 2 N py
49 0.335256 2 N pz 48 0.196523 2 N py
29 -0.107091 1 Cs dxz 28 -0.062775 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.542536D+00
MO Center= 2.8D+00, 8.0D-12, -5.2D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.367225 2 N dyz 53 -0.722335 2 N dyy
50 0.667781 2 N dxx 60 -0.624125 2 N dyz
3 0.612019 1 Cs s 56 -0.358091 2 N dxx
59 0.308884 2 N dyy 2 -0.295439 1 Cs s
46 -0.172362 2 N s 20 -0.161752 1 Cs dzz
Vector 55 Occ=0.000000D+00 E= 4.550555D+00
MO Center= 2.8D+00, 2.2D-11, -1.3D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683027 2 N dxy 52 -0.985848 2 N dxz
57 -0.777701 2 N dxy 58 0.455546 2 N dxz
22 -0.083373 1 Cs dxy 23 0.048837 1 Cs dxz
48 0.032260 2 N py 10 -0.027113 1 Cs py
Vector 56 Occ=0.000000D+00 E= 4.561235D+00
MO Center= 2.8D+00, -4.1D-12, 3.0D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.955505 2 N dyz 53 0.847054 2 N dyy
55 -0.851032 2 N dzz 60 -0.435027 2 N dyz
59 -0.385699 2 N dyy 61 0.387397 2 N dzz
Vector 57 Occ=0.000000D+00 E= 4.603749D+00
MO Center= 2.8D+00, -3.2D-11, 1.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.006876 2 N dyz 50 0.916486 2 N dxx
3 0.827623 1 Cs s 55 -0.731440 2 N dzz
60 0.455293 2 N dyz 56 -0.445065 2 N dxx
2 -0.399541 1 Cs s 61 0.343338 2 N dzz
18 -0.217443 1 Cs dyy 20 -0.215252 1 Cs dzz
Vector 58 Occ=0.000000D+00 E= 4.607334D+00
MO Center= 2.8D+00, 8.0D-12, 1.5D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683021 2 N dxz 51 0.985845 2 N dxy
58 -0.774108 2 N dxz 57 -0.453440 2 N dxy
23 -0.082650 1 Cs dxz 22 -0.048413 1 Cs dxy
49 0.031877 2 N pz 11 -0.026866 1 Cs pz
Vector 59 Occ=0.000000D+00 E= 1.229706D+01
MO Center= 2.8D+00, -1.4D-13, 8.4D-14, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.318037 2 N s 42 4.802391 2 N s
50 -3.206079 2 N dxx 53 -3.209145 2 N dyy
55 -3.210168 2 N dzz 56 -2.272064 2 N dxx
59 -2.264600 2 N dyy 61 -2.264018 2 N dzz
34 -1.876723 2 N s 46 -0.905911 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043490D+01
MO Center= -4.8D-01, 3.3D-13, 3.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.671274 1 Cs s 3 5.446574 1 Cs s
4 -3.967696 1 Cs s 1 -1.721676 1 Cs s
15 -1.540980 1 Cs dxx 18 -1.542032 1 Cs dyy
20 -1.542032 1 Cs dzz 2 -1.454635 1 Cs s
27 -1.312689 1 Cs dxx 30 -1.314014 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.837531D+01
MO Center= 2.8D+00, -3.0D-14, 1.7D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322934 2 N s 42 5.070741 2 N s
34 -4.256731 2 N s 33 2.599055 2 N s
50 -2.380944 2 N dxx 53 -2.382739 2 N dyy
55 -2.382637 2 N dzz 56 -2.207823 2 N dxx
59 -2.202081 2 N dyy 61 -2.202071 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.955 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.993 0.999 0.993 0.924 0.895 0.944 0.895 0.996 0.994 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.996 0.971 0.979 0.978 0.967 0.999 0.976 0.978 0.974
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 0.999 0.995 0.791 0.789 1.000 1.000 0.993 0.993 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.984 1.000 1.000 0.985 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 54 56 58 55 57 59 60
overlap 0.999 1.000 1.000 0.724 0.999 1.000 1.000 0.724 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = -0.31131829 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 497.850003968558 0.000000000000
0.000000000000 0.000000000000 497.850003968558
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.631689 -17.666717 -12.305379 29.340407
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 -0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.265196 -126.393411 -97.414624 208.542839
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.782284 -8.237542 -7.544742 0.000000
2 0 1 1 -0.436228 -0.456447 0.020219 0.000000
2 0 0 2 -16.270807 -8.748711 -7.522096 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 14.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.908858 0.000000 0.000000 0.001468 -0.000000 -0.000000
2 N 5.360019 0.000000 0.000000 -0.001468 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.19 |
----------------------------------------
| WALL | 0.02 | 0.24 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -74.41880829 -2.2D-03 0.00147 0.00147 0.13577 0.23516 31.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 3.31735 -0.00147
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=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 32.1
Time prior to 1st pass: 32.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4189381376 -8.43D+01 2.52D-04 1.81D-05 32.9
3.28D-04 2.79D-05
d= 0,ls=0.0,diis 2 -74.4189458626 -7.72D-06 2.19D-05 1.55D-07 33.6
2.84D-05 1.48D-07
d= 0,ls=0.0,diis 3 -74.4189460599 -1.97D-07 4.58D-06 1.17D-08 34.2
3.33D-06 6.67D-09
Total DFT energy = -74.418946059855
One electron energy = -123.813066740565
Coulomb energy = 49.155289157119
Exchange-Corr. energy = -9.660582636519
Nuclear repulsion energy = 9.899414160110
Numeric. integr. density = 15.000002725701
Total iterative time = 2.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505572D+01
MO Center= 2.9D+00, 3.2D-14, -2.4D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560293 2 N s 34 0.457550 2 N s
42 0.030805 2 N s 38 0.027416 2 N s
Vector 2 Occ=1.000000D+00 E=-1.317990D+00
MO Center= -5.1D-01, -1.1D-12, 5.1D-13, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821747 1 Cs s 3 0.572115 1 Cs s
1 -0.514127 1 Cs s 5 0.252029 1 Cs s
4 -0.188002 1 Cs s 27 -0.057860 1 Cs dxx
30 -0.057853 1 Cs dyy 32 -0.057841 1 Cs dzz
15 -0.046324 1 Cs dxx 18 -0.043979 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.032195D+00
MO Center= 2.8D+00, 7.2D-11, -4.4D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.642310 2 N s 42 0.394157 2 N s
34 -0.206540 2 N s 33 -0.130319 2 N s
61 0.034598 2 N dzz 59 0.030481 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.708061D-01
MO Center= -5.1D-01, 1.9D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782456 1 Cs py 8 -0.458906 1 Cs pz
10 0.110476 1 Cs py 11 -0.064794 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.705593D-01
MO Center= -5.1D-01, 9.9D-13, 7.7D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782677 1 Cs pz 7 0.459036 1 Cs py
11 0.110043 1 Cs pz 10 0.064540 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.688293D-01
MO Center= -4.8D-01, 1.7D-11, -9.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.902770 1 Cs px 9 0.130111 1 Cs px
38 -0.036903 2 N s 39 -0.025777 2 N px
Vector 7 Occ=1.000000D+00 E=-5.908815D-01
MO Center= 2.8D+00, 9.7D-12, -5.8D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.407100 2 N pz 45 0.347419 2 N pz
37 0.276070 2 N pz 40 0.238909 2 N py
44 0.203848 2 N py 36 0.162049 2 N py
Vector 8 Occ=1.000000D+00 E=-5.375459D-01
MO Center= 2.8D+00, 9.3D-11, -5.4D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.451791 2 N px 43 0.419298 2 N px
35 0.308115 2 N px 5 0.142918 1 Cs s
6 0.118947 1 Cs px 4 -0.098204 1 Cs s
2 0.079429 1 Cs s 38 0.052960 2 N s
42 -0.046012 2 N s 3 -0.037392 1 Cs s
Vector 9 Occ=0.000000D+00 E=-3.108350D-01
MO Center= 2.8D+00, 1.7D-10, -1.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.368105 2 N py 44 0.364651 2 N py
36 0.238231 2 N py 41 -0.216010 2 N pz
45 -0.214021 2 N pz 37 -0.139767 2 N pz
48 0.107621 2 N py 49 -0.063174 2 N pz
22 0.053228 1 Cs dxy 23 -0.031244 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.732279D-01
MO Center= -6.5D-01, -4.8D-10, 3.0D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.401120 1 Cs s 5 -0.710233 1 Cs s
3 -0.414598 1 Cs s 2 -0.341892 1 Cs s
27 0.196921 1 Cs dxx 1 0.191486 1 Cs s
32 0.187763 1 Cs dzz 30 0.185545 1 Cs dyy
24 0.109745 1 Cs dyy 26 0.102483 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147681D-01
MO Center= -1.4D+00, 1.1D-08, -6.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.779002 1 Cs px 21 -0.603710 1 Cs dxx
42 -0.274615 2 N s 3 -0.262902 1 Cs s
46 0.262692 2 N s 4 0.260765 1 Cs s
47 -0.234009 2 N px 6 -0.204827 1 Cs px
5 -0.165789 1 Cs s 25 -0.156078 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.135362D-01
MO Center= -5.1D-01, 5.7D-09, -4.3D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.529253 1 Cs dyy 26 -0.530749 1 Cs dzz
25 0.497393 1 Cs dyz 20 -0.258735 1 Cs dzz
18 0.256112 1 Cs dyy 19 0.241698 1 Cs dyz
30 0.211324 1 Cs dyy 32 -0.211199 1 Cs dzz
31 0.198446 1 Cs dyz
Vector 13 Occ=0.000000D+00 E=-1.134621D-01
MO Center= -5.2D-01, -2.2D-09, 2.6D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.049644 1 Cs dyz 19 0.510196 1 Cs dyz
31 0.417047 1 Cs dyz 26 0.255673 1 Cs dzz
24 -0.234975 1 Cs dyy 20 0.136363 1 Cs dzz
12 0.113918 1 Cs px 18 -0.102012 1 Cs dyy
21 -0.099744 1 Cs dxx 30 -0.098556 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.125474D-01
MO Center= 7.3D-01, -9.9D-09, 5.5D-09, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.736431 1 Cs pz 23 0.441786 1 Cs dxz
13 0.433582 1 Cs py 29 0.302119 1 Cs dxz
22 0.259997 1 Cs dxy 17 0.225618 1 Cs dxz
8 -0.183309 1 Cs pz 28 0.177668 1 Cs dxy
16 0.132760 1 Cs dxy 7 -0.107934 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.107025D-01
MO Center= 7.7D-01, -9.3D-09, 5.5D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.694144 1 Cs py 22 0.545822 1 Cs dxy
14 -0.408469 1 Cs pz 23 -0.321586 1 Cs dxz
28 0.291221 1 Cs dxy 16 0.267603 1 Cs dxy
7 -0.176366 1 Cs py 29 -0.171701 1 Cs dxz
17 -0.157686 1 Cs dxz 44 -0.112268 2 N py
Vector 16 Occ=0.000000D+00 E=-1.100721D-01
MO Center= -1.6D+00, 2.9D-09, -2.0D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.872810 1 Cs dxz 22 0.574262 1 Cs dxy
17 0.420719 1 Cs dxz 14 -0.393480 1 Cs pz
29 0.334855 1 Cs dxz 16 0.276366 1 Cs dxy
13 -0.264204 1 Cs py 28 0.218447 1 Cs dxy
8 0.108367 1 Cs pz 7 0.072671 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.100370D-01
MO Center= -1.7D+00, 5.5D-10, 2.0D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.838078 1 Cs dxy 23 -0.555936 1 Cs dxz
13 -0.458999 1 Cs py 16 0.397644 1 Cs dxy
14 0.298703 1 Cs pz 28 0.293663 1 Cs dxy
17 -0.264236 1 Cs dxz 29 -0.196745 1 Cs dxz
7 0.125133 1 Cs py 8 -0.081514 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.338144D-02
MO Center= 1.4D+00, -1.8D-09, 1.1D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.295470 1 Cs s 4 -1.511782 1 Cs s
12 0.643613 1 Cs px 21 0.633779 1 Cs dxx
30 -0.624180 1 Cs dyy 32 -0.613930 1 Cs dzz
42 -0.371415 2 N s 3 0.271420 1 Cs s
24 -0.230662 1 Cs dyy 26 -0.225896 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.391438D-02
MO Center= -1.3D+00, -1.1D-10, 8.9D-11, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.047313 1 Cs s 4 -16.006309 1 Cs s
3 5.160248 1 Cs s 27 -3.622141 1 Cs dxx
30 -3.473514 1 Cs dyy 32 -3.451751 1 Cs dzz
2 -1.631975 1 Cs s 24 1.379848 1 Cs dyy
26 1.360479 1 Cs dzz 21 1.157409 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.578394D-02
MO Center= -5.8D-01, 2.8D-11, -6.6D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.520268 1 Cs dxz 28 0.898638 1 Cs dxy
23 -0.811301 1 Cs dxz 22 -0.479524 1 Cs dxy
17 -0.385403 1 Cs dxz 16 -0.227770 1 Cs dxy
49 0.071387 2 N pz 14 -0.067726 1 Cs pz
48 0.042260 2 N py 13 -0.039957 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.459192D-02
MO Center= -5.2D-01, 6.9D-10, -4.1D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.521140 1 Cs dxy 29 -0.899139 1 Cs dxz
22 -0.796097 1 Cs dxy 23 0.470604 1 Cs dxz
16 -0.375289 1 Cs dxy 17 0.221873 1 Cs dxz
48 0.088771 2 N py 13 -0.059627 1 Cs py
49 -0.052406 2 N pz 44 -0.046469 2 N py
Vector 22 Occ=0.000000D+00 E=-4.050997D-02
MO Center= -5.1D-01, 3.4D-10, -2.0D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.860848 1 Cs dyz 32 -0.803336 1 Cs dzz
30 0.797043 1 Cs dyy 25 -0.416980 1 Cs dyz
26 0.389450 1 Cs dzz 24 -0.385800 1 Cs dyy
19 -0.214496 1 Cs dyz 18 -0.199734 1 Cs dyy
20 0.198815 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-4.030319D-02
MO Center= -6.0D-01, 5.9D-10, -3.5D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.475129 1 Cs dyz 5 -1.044169 1 Cs s
4 1.003992 1 Cs s 32 0.805071 1 Cs dzz
25 -0.712672 1 Cs dyz 26 -0.409210 1 Cs dzz
3 -0.397484 1 Cs s 19 -0.366669 1 Cs dyz
27 -0.184728 1 Cs dxx 15 0.168794 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.913254D-02
MO Center= -1.0D+00, 2.3D-09, -1.4D-09, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -1.233955 1 Cs dxx 5 1.211299 1 Cs s
4 -0.899853 1 Cs s 21 0.644640 1 Cs dxx
31 -0.619925 1 Cs dyz 30 0.367357 1 Cs dyy
25 0.297022 1 Cs dyz 24 -0.284931 1 Cs dyy
15 0.246503 1 Cs dxx 18 -0.198719 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 3.831278D-03
MO Center= -5.5D-01, 5.5D-11, -2.1D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -83.034329 1 Cs s 4 76.009958 1 Cs s
3 -30.315418 1 Cs s 27 18.177731 1 Cs dxx
30 18.105374 1 Cs dyy 32 18.098504 1 Cs dzz
2 12.208701 1 Cs s 21 -8.113735 1 Cs dxx
24 -7.992524 1 Cs dyy 26 -7.991011 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.391772D-02
MO Center= 1.0D+00, 1.6D-09, -9.2D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.837230 1 Cs s 4 -16.209650 1 Cs s
3 5.106384 1 Cs s 30 -4.230790 1 Cs dyy
32 -4.224441 1 Cs dzz 27 -4.051493 1 Cs dxx
2 -2.072241 1 Cs s 46 2.072522 2 N s
47 -1.674255 2 N px 42 -1.391196 2 N s
Vector 27 Occ=0.000000D+00 E= 3.952007D-02
MO Center= 2.4D+00, -4.1D-08, 2.4D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.363947 2 N py 49 -0.797083 2 N pz
28 -0.784603 1 Cs dxy 13 -0.468627 1 Cs py
44 -0.470794 2 N py 29 0.458555 1 Cs dxz
22 -0.386661 1 Cs dxy 45 0.275315 2 N pz
14 0.273837 1 Cs pz 23 0.225903 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.043960D-02
MO Center= 8.1D-01, 3.7D-08, -2.2D-08, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.057955 1 Cs s 4 -72.478456 1 Cs s
30 -22.063763 1 Cs dyy 32 -22.068870 1 Cs dzz
27 -21.255257 1 Cs dxx 3 19.472485 1 Cs s
2 -7.235962 1 Cs s 21 5.072443 1 Cs dxx
24 4.765672 1 Cs dyy 26 4.766416 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.290186D-02
MO Center= 2.5D+00, 1.4D-10, -8.1D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.350124 2 N pz 48 0.788900 2 N py
29 -0.759559 1 Cs dxz 14 -0.470616 1 Cs pz
28 -0.443790 1 Cs dxy 45 -0.406646 2 N pz
23 -0.399630 1 Cs dxz 13 -0.275015 1 Cs py
44 -0.237419 2 N py 22 -0.233568 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.486171D-02
MO Center= 1.5D+00, 2.4D-09, -1.4D-09, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.383496 1 Cs s 4 -75.668910 1 Cs s
27 -22.473771 1 Cs dxx 3 22.351772 1 Cs s
30 -21.680302 1 Cs dyy 32 -21.673355 1 Cs dzz
2 -8.426180 1 Cs s 24 5.596592 1 Cs dyy
26 5.594684 1 Cs dzz 21 5.392923 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.428942D-01
MO Center= -5.2D-01, 1.5D-10, -9.0D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.377582 1 Cs py 7 -0.933259 1 Cs py
11 -0.804247 1 Cs pz 8 0.544845 1 Cs pz
13 -0.485514 1 Cs py 14 0.283481 1 Cs pz
48 -0.178471 2 N py 28 0.133261 1 Cs dxy
49 0.104147 2 N pz 29 -0.077776 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.435444D-01
MO Center= -5.1D-01, 7.5D-11, -8.4D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.376532 1 Cs pz 8 -0.932605 1 Cs pz
10 0.803629 1 Cs py 7 -0.544464 1 Cs py
14 -0.476410 1 Cs pz 13 -0.278100 1 Cs py
49 -0.195432 2 N pz 29 0.147207 1 Cs dxz
48 -0.114140 2 N py 28 0.085964 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.009411D-01
MO Center= -3.4D-01, -4.2D-10, 2.5D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.510298 1 Cs s 4 -2.788339 1 Cs s
42 1.552490 2 N s 3 1.415259 1 Cs s
32 -1.247885 1 Cs dzz 30 -1.228048 1 Cs dyy
46 -1.024060 2 N s 9 0.827012 1 Cs px
27 -0.762849 1 Cs dxx 20 -0.728012 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.079480D-01
MO Center= -5.0D-01, -1.1D-10, 6.4D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.955681 1 Cs dyz 25 -0.860997 1 Cs dyz
18 0.746973 1 Cs dyy 20 -0.749894 1 Cs dzz
26 0.676168 1 Cs dzz 24 -0.672054 1 Cs dyy
31 0.352342 1 Cs dyz 32 -0.277076 1 Cs dzz
30 0.274544 1 Cs dyy
Vector 35 Occ=0.000000D+00 E= 2.079963D-01
MO Center= -5.0D-01, -1.3D-10, 7.5D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.493469 1 Cs dyz 25 -1.345864 1 Cs dyz
31 0.551154 1 Cs dyz 18 -0.500821 1 Cs dyy
24 0.463630 1 Cs dyy 20 0.453342 1 Cs dzz
26 -0.396011 1 Cs dzz 30 -0.193504 1 Cs dyy
32 0.158464 1 Cs dzz 42 0.087891 2 N s
Vector 36 Occ=0.000000D+00 E= 2.122228D-01
MO Center= -5.2D-01, 1.1D-11, -6.3D-12, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.540456 1 Cs dxy 22 -1.449556 1 Cs dxy
17 -0.902779 1 Cs dxz 23 0.849507 1 Cs dxz
28 0.455840 1 Cs dxy 29 -0.267160 1 Cs dxz
48 0.170579 2 N py 49 -0.099953 2 N pz
13 -0.049493 1 Cs py 57 0.031979 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.136002D-01
MO Center= -5.1D-01, 9.8D-12, -8.8D-12, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.538256 1 Cs dxz 23 -1.452845 1 Cs dxz
16 0.901490 1 Cs dxy 22 -0.851435 1 Cs dxy
29 0.453103 1 Cs dxz 28 0.265523 1 Cs dxy
49 0.174042 2 N pz 48 0.102012 2 N py
14 -0.047556 1 Cs pz 11 -0.039049 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.850478D-01
MO Center= -1.1D-01, -8.1D-11, 5.5D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 42.754313 1 Cs s 4 -27.976685 1 Cs s
3 15.084614 1 Cs s 27 -10.128604 1 Cs dxx
30 -10.016340 1 Cs dyy 32 -10.016054 1 Cs dzz
2 -7.833474 1 Cs s 15 -3.080504 1 Cs dxx
18 -2.582536 1 Cs dyy 20 -2.577833 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.082279D-01
MO Center= -4.9D-01, -3.3D-11, 2.1D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 28.646630 1 Cs s 4 -18.765590 1 Cs s
3 11.087092 1 Cs s 30 -6.780782 1 Cs dyy
32 -6.779872 1 Cs dzz 27 -6.553117 1 Cs dxx
2 -6.048079 1 Cs s 18 -2.255607 1 Cs dyy
20 -2.252836 1 Cs dzz 15 -1.780342 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.241452D-01
MO Center= 2.7D+00, -1.3D-10, 7.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.423000 2 N s 4 3.472468 1 Cs s
46 -3.297145 2 N s 38 -3.226360 2 N s
5 -2.776601 1 Cs s 56 -1.634262 2 N dxx
59 -1.641142 2 N dyy 61 -1.640477 2 N dzz
3 -1.500279 1 Cs s 27 1.002494 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.493649D-01
MO Center= 2.8D+00, -5.2D-11, 2.6D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.494233 2 N pz 44 0.880517 2 N py
49 -0.859112 2 N pz 41 -0.733665 2 N pz
48 -0.506243 2 N py 40 -0.432391 2 N py
29 0.306275 1 Cs dxz 37 -0.224155 2 N pz
28 0.180468 1 Cs dxy 14 0.152933 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.674723D-01
MO Center= 2.8D+00, 7.9D-10, -4.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.472986 2 N py 45 -0.868083 2 N pz
48 -0.834208 2 N py 40 -0.771015 2 N py
49 0.491639 2 N pz 41 0.454326 2 N pz
28 0.294503 1 Cs dxy 36 -0.227956 2 N py
29 -0.173572 1 Cs dxz 13 0.147581 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.884377D-01
MO Center= 2.9D+00, -9.2D-10, 5.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.931009 1 Cs s 4 -1.971640 1 Cs s
43 -1.722821 2 N px 39 0.868810 2 N px
27 -0.807827 1 Cs dxx 47 0.732697 2 N px
30 -0.689723 1 Cs dyy 32 -0.689589 1 Cs dzz
42 -0.532429 2 N s 3 0.431514 1 Cs s
Vector 44 Occ=0.000000D+00 E= 8.535751D-01
MO Center= 2.9D+00, 2.2D-10, -1.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.841250 2 N dyz 59 0.753803 2 N dyy
61 -0.753916 2 N dzz 25 -0.032353 1 Cs dyz
24 -0.028993 1 Cs dyy 26 0.028987 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.606006D-01
MO Center= 2.9D+00, 4.3D-10, -2.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.509364 2 N dyz 59 -0.425008 2 N dyy
61 0.417133 2 N dzz 5 -0.098202 1 Cs s
4 0.082655 1 Cs s 3 -0.057390 1 Cs s
25 -0.057548 1 Cs dyz 42 0.052896 2 N s
46 -0.045806 2 N s 56 -0.031343 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.931798D-01
MO Center= 2.9D+00, -4.0D-10, 2.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.494609 2 N dxy 58 -0.878466 2 N dxz
22 0.264141 1 Cs dxy 23 -0.155255 1 Cs dxz
48 -0.142609 2 N py 44 0.130449 2 N py
10 0.091721 1 Cs py 49 0.083823 2 N pz
16 -0.083297 1 Cs dxy 45 -0.076675 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.962563D-01
MO Center= 2.9D+00, -1.7D-10, 1.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.495127 2 N dxz 57 0.878775 2 N dxy
23 0.267091 1 Cs dxz 22 0.156981 1 Cs dxy
49 -0.140803 2 N pz 45 0.123953 2 N pz
11 0.092773 1 Cs pz 17 -0.084221 1 Cs dxz
48 -0.082755 2 N py 44 0.072852 2 N py
Vector 48 Occ=0.000000D+00 E= 9.558223D-01
MO Center= 2.5D+00, 3.4D-12, -3.3D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.814203 1 Cs s 3 3.614662 1 Cs s
4 -3.483116 1 Cs s 2 -1.328637 1 Cs s
30 -1.127405 1 Cs dyy 32 -1.127434 1 Cs dzz
56 1.089671 2 N dxx 15 -1.066623 1 Cs dxx
27 -1.060764 1 Cs dxx 18 -1.005986 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.229971D+00
MO Center= -3.7D-01, -4.1D-13, 7.6D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.318065 1 Cs s 5 22.904445 1 Cs s
4 -14.965724 1 Cs s 2 -10.272293 1 Cs s
15 -6.421644 1 Cs dxx 18 -6.445478 1 Cs dyy
20 -6.445495 1 Cs dzz 27 -5.364134 1 Cs dxx
30 -5.355880 1 Cs dyy 32 -5.356075 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.915114D+00
MO Center= 2.9D+00, 3.3D-11, -1.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.502573 2 N s 56 -2.757951 2 N dxx
59 -2.738987 2 N dyy 61 -2.742904 2 N dzz
46 -1.970142 2 N s 38 -1.697362 2 N s
4 1.521278 1 Cs s 5 -1.114317 1 Cs s
3 -0.549919 1 Cs s 27 0.439059 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.596122D+00
MO Center= 2.9D+00, -2.4D-12, 1.6D-12, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.365707 2 N pz 37 -1.111616 2 N pz
40 0.810744 2 N py 45 -0.804575 2 N pz
36 -0.659982 2 N py 44 -0.477623 2 N py
49 0.343696 2 N pz 48 0.204034 2 N py
29 -0.110092 1 Cs dxz 28 -0.065355 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.616520D+00
MO Center= 2.9D+00, -6.9D-11, 4.1D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.352616 2 N py 36 -1.117504 2 N py
41 -0.803093 2 N pz 44 -0.794432 2 N py
37 0.663422 2 N pz 45 0.471689 2 N pz
48 0.340008 2 N py 49 -0.201873 2 N pz
28 -0.108723 1 Cs dxy 29 0.064554 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.663540D+00
MO Center= 2.9D+00, 4.2D-11, -2.5D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.588500 2 N px 35 -1.296614 2 N px
43 -0.939698 2 N px 5 0.599707 1 Cs s
4 -0.342864 1 Cs s 47 0.344231 2 N px
3 -0.304258 1 Cs s 27 -0.181323 1 Cs dxx
2 0.175839 1 Cs s 30 -0.147504 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.451897D+00
MO Center= 2.9D+00, -1.2D-13, -2.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.637844 2 N dyz 60 -0.756662 2 N dyz
55 0.591724 2 N dzz 53 -0.432124 2 N dyy
61 -0.255005 2 N dzz 59 0.218260 2 N dyy
50 -0.142958 2 N dxx 3 -0.124038 1 Cs s
56 0.093298 2 N dxx 42 -0.070937 2 N s
Vector 55 Occ=0.000000D+00 E= 4.460549D+00
MO Center= 2.9D+00, 3.0D-11, -1.5D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.030883 2 N dyz 53 0.831716 2 N dyy
55 -0.821569 2 N dzz 60 -0.478276 2 N dyz
59 -0.385088 2 N dyy 61 0.382349 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.494603D+00
MO Center= 2.9D+00, -3.0D-11, 1.8D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.684832 2 N dxz 51 0.982421 2 N dxy
58 -0.787356 2 N dxz 57 -0.459100 2 N dxy
23 -0.081560 1 Cs dxz 22 -0.047557 1 Cs dxy
49 0.030460 2 N pz 11 -0.025183 1 Cs pz
Vector 57 Occ=0.000000D+00 E= 4.518749D+00
MO Center= 2.9D+00, -6.3D-11, 3.7D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.684837 2 N dxy 52 -0.982424 2 N dxz
57 -0.787583 2 N dxy 58 0.459242 2 N dxz
22 -0.081752 1 Cs dxy 23 0.047671 1 Cs dxz
48 0.030133 2 N py 10 -0.025226 1 Cs py
Vector 58 Occ=0.000000D+00 E= 4.553320D+00
MO Center= 2.8D+00, 5.6D-11, -3.4D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.120326 2 N dxx 3 0.930959 1 Cs s
53 -0.621075 2 N dyy 56 -0.594825 2 N dxx
55 -0.499647 2 N dzz 2 -0.448242 1 Cs s
46 -0.274117 2 N s 59 0.252915 2 N dyy
42 0.249348 2 N s 18 -0.247824 1 Cs dyy
Vector 59 Occ=0.000000D+00 E= 1.224794D+01
MO Center= 2.9D+00, 2.8D-13, -1.7D-13, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.326782 2 N s 42 4.795161 2 N s
50 -3.209667 2 N dxx 53 -3.212051 2 N dyy
55 -3.210437 2 N dzz 56 -2.270200 2 N dxx
59 -2.264528 2 N dyy 61 -2.265618 2 N dzz
34 -1.881023 2 N s 46 -0.899077 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043400D+01
MO Center= -5.1D-01, 3.2D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.670534 1 Cs s 3 5.441722 1 Cs s
4 -3.969181 1 Cs s 1 -1.721544 1 Cs s
15 -1.539763 1 Cs dxx 18 -1.540644 1 Cs dyy
20 -1.540644 1 Cs dzz 2 -1.452130 1 Cs s
27 -1.312587 1 Cs dxx 30 -1.313730 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833806D+01
MO Center= 2.9D+00, 5.3D-14, -3.1D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315470 2 N s 42 5.057595 2 N s
34 -4.253995 2 N s 33 2.599147 2 N s
50 -2.376761 2 N dxx 53 -2.378923 2 N dyy
55 -2.378944 2 N dzz 56 -2.203191 2 N dxx
59 -2.197348 2 N dyy 61 -2.197381 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.504067D+01
MO Center= 2.9D+00, 8.3D-15, -1.0D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560508 2 N s 34 0.458140 2 N s
42 0.028514 2 N s 38 0.025632 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318018D+00
MO Center= -5.1D-01, -3.4D-12, 1.9D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822486 1 Cs s 3 0.570780 1 Cs s
1 -0.514165 1 Cs s 5 0.249414 1 Cs s
4 -0.186238 1 Cs s 27 -0.057261 1 Cs dxx
30 -0.057236 1 Cs dyy 32 -0.057233 1 Cs dzz
15 -0.046153 1 Cs dxx 18 -0.043683 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.532883D-01
MO Center= 2.8D+00, -8.3D-11, 5.0D-11, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.609491 2 N s 42 0.414928 2 N s
34 -0.199692 2 N s 33 -0.128533 2 N s
6 0.033044 1 Cs px 59 0.032709 2 N dyy
2 -0.030637 1 Cs s 46 0.026996 2 N s
56 0.026728 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.708196D-01
MO Center= -5.1D-01, -4.6D-12, 2.8D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782564 1 Cs py 8 -0.458986 1 Cs pz
10 0.110326 1 Cs py 11 -0.064708 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.705412D-01
MO Center= -5.1D-01, -2.6D-12, 3.0D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782709 1 Cs pz 7 0.459071 1 Cs py
11 0.110134 1 Cs pz 10 0.064596 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.685094D-01
MO Center= -4.8D-01, -2.4D-11, 1.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903150 1 Cs px 9 0.129314 1 Cs px
38 -0.046730 2 N s 42 -0.027509 2 N s
Vector 7 Occ=1.000000D+00 E=-5.043862D-01
MO Center= 2.8D+00, -6.9D-11, 4.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.437611 2 N px 39 0.430151 2 N px
35 0.298073 2 N px 5 0.157605 1 Cs s
6 0.120306 1 Cs px 4 -0.101024 1 Cs s
2 0.093734 1 Cs s 38 0.056849 2 N s
47 0.056537 2 N px 3 -0.047237 1 Cs s
Vector 8 Occ=0.000000D+00 E=-2.892745D-01
MO Center= 2.8D+00, -3.7D-10, 2.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.373877 2 N py 40 0.342591 2 N py
36 0.224427 2 N py 45 -0.219346 2 N pz
41 -0.200990 2 N pz 48 0.146017 2 N py
37 -0.131671 2 N pz 49 -0.085673 2 N pz
22 0.062118 1 Cs dxy 16 0.037139 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.457442D-01
MO Center= 2.8D+00, -1.6D-11, 2.4D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.361792 2 N pz 41 0.304077 2 N pz
49 0.218704 2 N pz 44 0.212263 2 N py
37 0.207021 2 N pz 40 0.178402 2 N py
48 0.128301 2 N py 36 0.121455 2 N py
23 0.095070 1 Cs dxz 17 0.057902 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.726800D-01
MO Center= -6.6D-01, 8.5D-10, -5.1D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.090891 1 Cs s 5 -0.427180 1 Cs s
2 -0.376169 1 Cs s 3 -0.316728 1 Cs s
1 0.192337 1 Cs s 24 0.151838 1 Cs dyy
26 0.148776 1 Cs dzz 27 0.132006 1 Cs dxx
30 0.125481 1 Cs dyy 32 0.119990 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143193D-01
MO Center= -1.4D+00, -8.2D-09, 4.9D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.706773 1 Cs px 21 -0.536997 1 Cs dxx
46 0.382521 2 N s 5 0.298167 1 Cs s
42 -0.297612 2 N s 25 -0.277615 1 Cs dyz
4 -0.270243 1 Cs s 47 -0.252288 2 N px
24 0.240426 1 Cs dyy 6 -0.200404 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.128030D-01
MO Center= -5.1D-01, 3.8D-09, -2.4D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.533049 1 Cs dyz 26 -0.534551 1 Cs dzz
24 0.528764 1 Cs dyy 19 0.258513 1 Cs dyz
20 -0.258808 1 Cs dzz 18 0.256570 1 Cs dyy
31 0.192848 1 Cs dyz 30 0.191603 1 Cs dyy
32 -0.192312 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.127115D-01
MO Center= -5.8D-01, 2.1D-09, -1.2D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.025180 1 Cs dyz 19 0.497094 1 Cs dyz
31 0.367307 1 Cs dyz 26 0.313600 1 Cs dzz
24 -0.195771 1 Cs dyy 12 0.193914 1 Cs px
21 -0.149405 1 Cs dxx 20 0.146523 1 Cs dzz
46 0.129441 2 N s 18 -0.100322 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.097797D-01
MO Center= -1.7D+00, -3.9D-10, 3.1D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.769494 1 Cs dxy 13 -0.569147 1 Cs py
23 -0.452196 1 Cs dxz 16 0.364469 1 Cs dxy
14 0.334556 1 Cs pz 28 0.272740 1 Cs dxy
17 -0.214179 1 Cs dxz 29 -0.160292 1 Cs dxz
7 0.155885 1 Cs py 8 -0.091632 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.090212D-01
MO Center= -1.7D+00, -4.0D-09, 2.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.768015 1 Cs dxz 14 -0.566292 1 Cs pz
22 0.451648 1 Cs dxy 17 0.361784 1 Cs dxz
13 -0.332603 1 Cs py 29 0.282536 1 Cs dxz
16 0.212762 1 Cs dxy 28 0.166153 1 Cs dxy
8 0.158637 1 Cs pz 7 0.093179 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.072766D-01
MO Center= 7.7D-01, 7.8D-09, -4.6D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.691089 1 Cs dxy 13 0.618299 1 Cs py
23 -0.405859 1 Cs dxz 14 -0.362653 1 Cs pz
16 0.337737 1 Cs dxy 28 0.301483 1 Cs dxy
17 -0.198339 1 Cs dxz 29 -0.177042 1 Cs dxz
7 -0.155946 1 Cs py 44 -0.126701 2 N py
Vector 17 Occ=0.000000D+00 E=-1.017181D-01
MO Center= 6.7D-01, 1.2D-09, -7.9D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.735589 1 Cs dxz 14 0.628532 1 Cs pz
22 0.431634 1 Cs dxy 13 0.368910 1 Cs py
17 0.352239 1 Cs dxz 29 0.252636 1 Cs dxz
16 0.206691 1 Cs dxy 8 -0.157206 1 Cs pz
28 0.148238 1 Cs dxy 45 -0.141347 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.402017D-02
MO Center= 1.4D+00, 2.6D-09, -1.6D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.130671 1 Cs s 4 -2.378040 1 Cs s
32 -0.817485 1 Cs dzz 30 -0.805854 1 Cs dyy
21 0.683640 1 Cs dxx 12 0.560720 1 Cs px
3 0.541053 1 Cs s 42 -0.436532 2 N s
18 -0.199566 1 Cs dyy 20 -0.196949 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.170858D-02
MO Center= -1.2D+00, -7.7D-11, 6.3D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.703580 1 Cs s 4 -17.461081 1 Cs s
3 5.681733 1 Cs s 27 -3.930258 1 Cs dxx
32 -3.872042 1 Cs dzz 30 -3.831442 1 Cs dyy
2 -1.839905 1 Cs s 26 1.534891 1 Cs dzz
24 1.509479 1 Cs dyy 21 1.264207 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.291181D-02
MO Center= -4.4D-01, -4.8D-10, 2.8D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.523164 1 Cs dxy 29 -0.894742 1 Cs dxz
22 -0.786567 1 Cs dxy 23 0.462032 1 Cs dxz
16 -0.372900 1 Cs dxy 17 0.219038 1 Cs dxz
48 0.097907 2 N py 49 -0.057502 2 N pz
44 -0.054128 2 N py 13 -0.045559 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.959637D-02
MO Center= -3.9D-01, -4.8D-11, -5.9D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.553159 1 Cs dxz 28 0.912339 1 Cs dxy
23 -0.745985 1 Cs dxz 22 -0.438214 1 Cs dxy
17 -0.359813 1 Cs dxz 16 -0.211370 1 Cs dxy
49 0.060718 2 N pz 45 -0.050789 2 N pz
48 0.035679 2 N py 41 -0.032523 2 N pz
Vector 22 Occ=0.000000D+00 E=-3.830228D-02
MO Center= -1.0D+00, -3.7D-09, 2.3D-09, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.309831 1 Cs s 27 -1.254297 1 Cs dxx
4 -0.898233 1 Cs s 21 0.646279 1 Cs dxx
31 -0.598478 1 Cs dyz 30 0.339659 1 Cs dyy
24 -0.303101 1 Cs dyy 25 0.282700 1 Cs dyz
15 0.257809 1 Cs dxx 18 -0.187291 1 Cs dyy
Vector 23 Occ=0.000000D+00 E=-3.655346D-02
MO Center= -5.1D-01, -8.4D-10, 3.4D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.015203 1 Cs dyz 32 -0.799892 1 Cs dzz
30 0.713650 1 Cs dyy 25 -0.473394 1 Cs dyz
26 0.364760 1 Cs dzz 24 -0.341003 1 Cs dyy
5 0.292158 1 Cs s 4 -0.251674 1 Cs s
19 -0.249364 1 Cs dyz 18 -0.202167 1 Cs dyy
Vector 24 Occ=0.000000D+00 E=-3.645440D-02
MO Center= -5.8D-01, -1.9D-10, 3.2D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.167411 1 Cs s 4 -2.745572 1 Cs s
31 1.388686 1 Cs dyz 27 -1.065410 1 Cs dxx
30 -0.962916 1 Cs dyy 3 0.900658 1 Cs s
25 -0.647482 1 Cs dyz 21 0.470143 1 Cs dxx
24 0.366625 1 Cs dyy 19 -0.341375 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.797713D-03
MO Center= -3.4D-01, 1.2D-10, -6.4D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -80.909643 1 Cs s 4 73.626721 1 Cs s
3 -29.320547 1 Cs s 27 17.666607 1 Cs dxx
30 17.688384 1 Cs dyy 32 17.699225 1 Cs dzz
2 11.808339 1 Cs s 21 -7.995620 1 Cs dxx
24 -7.683556 1 Cs dyy 26 -7.687453 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.946341D-02
MO Center= 1.0D+00, -7.9D-10, 4.6D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 37.832893 1 Cs s 4 -33.257043 1 Cs s
3 11.554474 1 Cs s 27 -8.431030 1 Cs dxx
30 -8.368934 1 Cs dyy 32 -8.381920 1 Cs dzz
2 -4.624348 1 Cs s 24 3.036951 1 Cs dyy
26 3.040376 1 Cs dzz 46 2.483098 2 N s
Vector 27 Occ=0.000000D+00 E= 3.782492D-02
MO Center= 2.4D+00, 2.1D-08, -1.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.354510 2 N py 49 -0.796136 2 N pz
28 -0.791087 1 Cs dxy 44 -0.480020 2 N py
29 0.464951 1 Cs dxz 13 -0.460558 1 Cs py
22 -0.377234 1 Cs dxy 45 0.282181 2 N pz
14 0.270690 1 Cs pz 23 0.221719 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.061440D-02
MO Center= 1.5D+00, -2.0D-08, 1.1D-08, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 73.257808 1 Cs s 4 -54.626384 1 Cs s
30 -17.161537 1 Cs dyy 32 -17.153124 1 Cs dzz
27 -16.180730 1 Cs dxx 3 13.628886 1 Cs s
2 -4.981300 1 Cs s 21 3.537183 1 Cs dxx
24 3.300090 1 Cs dyy 26 3.297804 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.357440D-02
MO Center= 2.5D+00, -1.8D-10, 2.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.340985 2 N pz 48 0.788216 2 N py
29 -0.746149 1 Cs dxz 45 -0.509579 2 N pz
14 -0.448182 1 Cs pz 28 -0.438600 1 Cs dxy
23 -0.369203 1 Cs dxz 44 -0.299485 2 N py
13 -0.263446 1 Cs py 22 -0.217020 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.186004D-02
MO Center= 8.2D-01, -1.5D-09, 9.1D-10, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 109.192182 1 Cs s 4 -86.207918 1 Cs s
27 -25.553848 1 Cs dxx 3 25.258920 1 Cs s
30 -24.883864 1 Cs dyy 32 -24.889300 1 Cs dzz
2 -9.501076 1 Cs s 24 6.317743 1 Cs dyy
26 6.318632 1 Cs dzz 21 6.269080 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.433544D-01
MO Center= -5.2D-01, -2.5D-10, 1.5D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.375794 1 Cs py 7 -0.931938 1 Cs py
11 -0.808194 1 Cs pz 8 0.547456 1 Cs pz
13 -0.492533 1 Cs py 14 0.289334 1 Cs pz
48 -0.159497 2 N py 28 0.118602 1 Cs dxy
49 0.093688 2 N pz 29 -0.069659 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.443475D-01
MO Center= -5.0D-01, -1.8D-10, 6.8D-11, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.375593 1 Cs pz 8 -0.930945 1 Cs pz
10 0.808074 1 Cs py 7 -0.546871 1 Cs py
14 -0.496268 1 Cs pz 13 -0.291525 1 Cs py
49 -0.158493 2 N pz 29 0.108320 1 Cs dxz
48 -0.093112 2 N py 28 0.063643 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.990040D-01
MO Center= -3.6D-01, 4.9D-10, -3.0D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.015309 1 Cs s 4 -4.701484 1 Cs s
3 2.173220 1 Cs s 30 -1.813114 1 Cs dyy
32 -1.802458 1 Cs dzz 42 1.386223 2 N s
27 -1.366660 1 Cs dxx 2 -1.000435 1 Cs s
46 -0.929364 2 N s 9 0.888094 1 Cs px
Vector 34 Occ=0.000000D+00 E= 2.082803D-01
MO Center= -5.0D-01, 1.4D-10, -1.0D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.689915 1 Cs dyz 25 -1.525895 1 Cs dyz
31 0.630059 1 Cs dyz 5 -0.316024 1 Cs s
18 0.294735 1 Cs dyy 24 -0.263693 1 Cs dyy
20 -0.245095 1 Cs dzz 26 0.223657 1 Cs dzz
4 0.218281 1 Cs s 30 0.179338 1 Cs dyy
Vector 35 Occ=0.000000D+00 E= 2.082905D-01
MO Center= -5.0D-01, 1.6D-10, -7.4D-11, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.871656 1 Cs dzz 18 0.818647 1 Cs dyy
26 0.784343 1 Cs dzz 24 -0.741624 1 Cs dyy
19 -0.538634 1 Cs dyz 25 0.486352 1 Cs dyz
32 -0.399050 1 Cs dzz 5 0.337454 1 Cs s
4 -0.233152 1 Cs s 30 0.231120 1 Cs dyy
Vector 36 Occ=0.000000D+00 E= 2.127092D-01
MO Center= -5.1D-01, -7.2D-11, 4.3D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.537125 1 Cs dxy 22 -1.448161 1 Cs dxy
17 -0.905775 1 Cs dxz 23 0.853351 1 Cs dxz
28 0.459820 1 Cs dxy 29 -0.270959 1 Cs dxz
48 0.165391 2 N py 49 -0.097455 2 N pz
13 -0.045939 1 Cs py 10 -0.034003 1 Cs py
Vector 37 Occ=0.000000D+00 E= 2.129828D-01
MO Center= -5.1D-01, -2.6D-11, 1.1D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537215 1 Cs dxz 23 -1.449890 1 Cs dxz
16 0.905824 1 Cs dxy 22 -0.854368 1 Cs dxy
29 0.462633 1 Cs dxz 28 0.272610 1 Cs dxy
49 0.164856 2 N pz 48 0.097147 2 N py
14 -0.045039 1 Cs pz 11 -0.035995 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.822025D-01
MO Center= -1.0D-01, 4.6D-11, -2.1D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.694553 1 Cs s 4 -26.094545 1 Cs s
3 13.802892 1 Cs s 27 -9.450944 1 Cs dxx
30 -9.277151 1 Cs dyy 32 -9.276064 1 Cs dzz
2 -7.109436 1 Cs s 15 -2.895513 1 Cs dxx
18 -2.303861 1 Cs dyy 20 -2.303176 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.065353D-01
MO Center= -5.6D-01, 4.2D-11, -2.4D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 32.850688 1 Cs s 4 -21.315764 1 Cs s
3 12.550614 1 Cs s 30 -7.782046 1 Cs dyy
32 -7.780826 1 Cs dzz 27 -7.532582 1 Cs dxx
2 -6.837329 1 Cs s 18 -2.509682 1 Cs dyy
20 -2.509413 1 Cs dzz 15 -2.090172 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.207988D-01
MO Center= 2.7D+00, 3.3D-10, -1.9D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.611579 2 N s 4 3.867454 1 Cs s
46 -3.421192 2 N s 5 -3.322974 1 Cs s
38 -3.273960 2 N s 59 -1.695209 2 N dyy
61 -1.693518 2 N dzz 56 -1.677797 2 N dxx
3 -1.655228 1 Cs s 27 1.131049 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.698530D-01
MO Center= 2.8D+00, -1.0D-09, 6.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.473064 2 N py 45 -0.864797 2 N pz
48 -0.845239 2 N py 40 -0.790322 2 N py
49 0.496221 2 N pz 41 0.463984 2 N pz
28 0.297142 1 Cs dxy 36 -0.224689 2 N py
29 -0.174444 1 Cs dxz 13 0.149170 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.853806D-01
MO Center= 2.8D+00, 1.0D-10, -6.2D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.473751 2 N pz 44 0.865201 2 N py
49 -0.854656 2 N pz 41 -0.813366 2 N pz
48 -0.501743 2 N py 40 -0.477499 2 N py
29 0.294818 1 Cs dxz 37 -0.217189 2 N pz
28 0.173081 1 Cs dxy 14 0.149238 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.920922D-01
MO Center= 2.9D+00, 9.9D-10, -5.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.984094 1 Cs s 4 -2.007492 1 Cs s
43 -1.715744 2 N px 39 0.884188 2 N px
27 -0.823092 1 Cs dxx 47 0.727204 2 N px
30 -0.701692 1 Cs dyy 32 -0.701736 1 Cs dzz
42 -0.577571 2 N s 3 0.456294 1 Cs s
Vector 44 Occ=0.000000D+00 E= 8.791945D-01
MO Center= 2.9D+00, -8.0D-10, 4.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.493151 2 N dyz 59 -0.507932 2 N dyy
5 0.473255 1 Cs s 4 -0.350854 1 Cs s
3 0.329298 1 Cs s 61 0.328816 2 N dzz
56 0.155410 2 N dxx 46 0.138839 2 N s
9 -0.129058 1 Cs px 32 -0.112873 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.829202D-01
MO Center= 2.9D+00, -2.8D-10, 1.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.848386 2 N dyz 59 0.756901 2 N dyy
61 -0.757100 2 N dzz 25 -0.031559 1 Cs dyz
24 -0.028144 1 Cs dyy 26 0.028172 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.937363D-01
MO Center= 2.9D+00, 7.9D-10, -4.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.500232 2 N dxy 58 -0.880088 2 N dxz
22 0.267863 1 Cs dxy 23 -0.157137 1 Cs dxz
48 -0.145188 2 N py 44 0.132515 2 N py
10 0.093033 1 Cs py 49 0.085170 2 N pz
16 -0.084621 1 Cs dxy 45 -0.077734 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.186726D-01
MO Center= 2.9D+00, 1.9D-10, -1.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.502727 2 N dxz 57 0.881550 2 N dxy
23 0.261755 1 Cs dxz 22 0.153555 1 Cs dxy
49 -0.141041 2 N pz 45 0.126253 2 N pz
11 0.090891 1 Cs pz 48 -0.082742 2 N py
17 -0.081576 1 Cs dxz 44 0.074067 2 N py
Vector 48 Occ=0.000000D+00 E= 9.667594D-01
MO Center= 2.5D+00, -4.0D-11, 2.3D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.026952 1 Cs s 3 3.827893 1 Cs s
4 -3.608955 1 Cs s 2 -1.425803 1 Cs s
30 -1.178266 1 Cs dyy 32 -1.177767 1 Cs dzz
15 -1.118532 1 Cs dxx 27 -1.110752 1 Cs dxx
56 1.089640 2 N dxx 18 -1.060018 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.230081D+00
MO Center= -3.6D-01, 7.4D-12, 3.2D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.279818 1 Cs s 5 22.877443 1 Cs s
4 -14.948990 1 Cs s 2 -10.256476 1 Cs s
15 -6.411367 1 Cs dxx 18 -6.435163 1 Cs dyy
20 -6.435067 1 Cs dzz 27 -5.358398 1 Cs dxx
30 -5.349402 1 Cs dyy 32 -5.349314 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.922610D+00
MO Center= 2.9D+00, -3.2D-11, 1.9D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.424059 2 N s 56 -2.739857 2 N dxx
59 -2.716776 2 N dyy 61 -2.722951 2 N dzz
46 -1.989755 2 N s 38 -1.650763 2 N s
4 1.549985 1 Cs s 5 -1.148916 1 Cs s
3 -0.464706 1 Cs s 27 0.444888 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.635739D+00
MO Center= 2.9D+00, 1.2D-10, -6.9D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.349596 2 N py 36 -1.123163 2 N py
41 -0.792337 2 N pz 44 -0.787351 2 N py
37 0.659401 2 N pz 45 0.462243 2 N pz
48 0.338528 2 N py 49 -0.198746 2 N pz
28 -0.108119 1 Cs dxy 29 0.063475 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.671790D+00
MO Center= 2.9D+00, -9.3D-11, 5.3D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.584747 2 N px 35 -1.297930 2 N px
43 -0.933826 2 N px 5 0.602809 1 Cs s
4 -0.343398 1 Cs s 47 0.342738 2 N px
3 -0.296130 1 Cs s 27 -0.181953 1 Cs dxx
2 0.171585 1 Cs s 30 -0.148305 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.693427D+00
MO Center= 2.9D+00, 2.0D-12, 4.6D-14, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.340517 2 N pz 37 -1.125756 2 N pz
40 0.787010 2 N py 45 -0.771726 2 N pz
36 -0.660924 2 N py 44 -0.453081 2 N py
49 0.333355 2 N pz 48 0.195712 2 N py
29 -0.106134 1 Cs dxz 28 -0.062311 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.543674D+00
MO Center= 2.9D+00, 4.6D-11, -2.8D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.334224 2 N dyz 53 -0.730181 2 N dyy
50 0.693281 2 N dxx 60 -0.609146 2 N dyz
3 0.576996 1 Cs s 56 -0.369737 2 N dxx
59 0.311364 2 N dyy 2 -0.277667 1 Cs s
46 -0.169611 2 N s 42 0.158115 2 N s
Vector 55 Occ=0.000000D+00 E= 4.553858D+00
MO Center= 2.9D+00, 3.3D-11, -2.4D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.682758 2 N dxy 52 -0.986007 2 N dxz
57 -0.776791 2 N dxy 58 0.455159 2 N dxz
22 -0.080794 1 Cs dxy 23 0.047341 1 Cs dxz
48 0.030296 2 N py
Vector 56 Occ=0.000000D+00 E= 4.563546D+00
MO Center= 2.9D+00, -1.0D-11, 1.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.957475 2 N dyz 55 -0.853131 2 N dzz
53 0.843765 2 N dyy 60 -0.435901 2 N dyz
61 0.388246 2 N dzz 59 -0.384246 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.603907D+00
MO Center= 2.9D+00, -7.4D-11, 5.1D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.048393 2 N dyz 50 -0.896521 2 N dxx
3 -0.736211 1 Cs s 55 0.730047 2 N dzz
60 -0.474191 2 N dyz 56 0.433561 2 N dxx
2 0.354226 1 Cs s 61 -0.341382 2 N dzz
18 0.196712 1 Cs dyy 20 0.194576 1 Cs dzz
Vector 58 Occ=0.000000D+00 E= 4.610634D+00
MO Center= 2.9D+00, 1.2D-11, -1.4D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.682751 2 N dxz 51 0.986003 2 N dxy
58 -0.773204 2 N dxz 57 -0.453056 2 N dxy
23 -0.080091 1 Cs dxz 22 -0.046929 1 Cs dxy
49 0.029934 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.230125D+01
MO Center= 2.9D+00, -3.8D-13, 2.2D-13, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.318855 2 N s 42 4.798200 2 N s
50 -3.205903 2 N dxx 53 -3.208978 2 N dyy
55 -3.209992 2 N dzz 56 -2.271058 2 N dxx
59 -2.263397 2 N dyy 61 -2.262818 2 N dzz
34 -1.876583 2 N s 46 -0.903971 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043398D+01
MO Center= -5.1D-01, 3.3D-13, 3.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.670590 1 Cs s 3 5.441617 1 Cs s
4 -3.969194 1 Cs s 1 -1.721544 1 Cs s
15 -1.539746 1 Cs dxx 18 -1.540620 1 Cs dyy
20 -1.540620 1 Cs dzz 2 -1.452078 1 Cs s
27 -1.312591 1 Cs dxx 30 -1.313747 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.837102D+01
MO Center= 2.9D+00, -7.7D-14, 4.6D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322906 2 N s 42 5.065648 2 N s
34 -4.256156 2 N s 33 2.598923 2 N s
50 -2.380318 2 N dxx 53 -2.382203 2 N dyy
55 -2.382100 2 N dzz 56 -2.206425 2 N dxx
59 -2.200466 2 N dyy 61 -2.200456 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.955 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.990 0.999 0.990 0.948 0.988 0.966 0.987 0.996 0.994 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.994 0.990 1.000 0.982 0.969 0.999 0.976 0.977 0.973
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.994 0.769 0.765 1.000 1.000 0.992 0.992 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.983 1.000 1.000 0.983 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.711 0.999 1.000 1.000 0.713 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = -0.34981787 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 513.075253189023 0.000000000000
0.000000000000 0.000000000000 513.075253189023
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.686442 -17.670964 -12.260750 29.245272
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.178639 -128.804051 -99.301310 212.926722
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.784091 -8.238123 -7.545968 0.000000
2 0 1 1 -0.436447 -0.456643 0.020196 0.000000
2 0 0 2 -16.271758 -8.748373 -7.523384 0.000000
Line search:
step= 1.00 grad=-1.4D-04 hess= 1.9D-06 energy= -74.418946 mode=restrict
new step= 4.00 predicted energy= -74.419336
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 Cs 55.0000 -0.58163432 0.00000000 0.00000000
2 N 7.0000 2.93708722 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 57.8997907752
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-21.6000913518 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 36.5
Time prior to 1st pass: 36.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4188079624 -8.39D+01 8.68D-04 1.14D-04 37.3
1.04D-03 1.75D-04
d= 0,ls=0.0,diis 2 -74.4188613437 -5.34D-05 6.63D-05 1.50D-06 37.9
7.53D-05 1.15D-06
d= 0,ls=0.0,diis 3 -74.4188625922 -1.25D-06 9.76D-06 1.25D-07 38.5
8.85D-06 1.43D-07
d= 0,ls=0.0,diis 4 -74.4188626954 -1.03D-07 4.34D-06 2.34D-08 39.1
3.40D-06 8.97D-09
Total DFT energy = -74.418862695425
One electron energy = -122.999971536384
Coulomb energy = 48.764268521047
Exchange-Corr. energy = -9.657670897846
Nuclear repulsion energy = 9.474511217758
Numeric. integr. density = 14.999999566509
Total iterative time = 2.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.504970D+01
MO Center= 2.9D+00, 1.4D-13, -8.9D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560292 2 N s 34 0.457556 2 N s
42 0.030745 2 N s 38 0.027419 2 N s
Vector 2 Occ=1.000000D+00 E=-1.319258D+00
MO Center= -5.8D-01, -4.9D-12, 2.7D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822183 1 Cs s 3 0.571909 1 Cs s
1 -0.514234 1 Cs s 5 0.254809 1 Cs s
4 -0.190055 1 Cs s 27 -0.058490 1 Cs dxx
30 -0.058502 1 Cs dyy 32 -0.058492 1 Cs dzz
15 -0.046074 1 Cs dxx 18 -0.044021 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.025512D+00
MO Center= 2.9D+00, 2.8D-10, -1.6D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.643697 2 N s 42 0.391753 2 N s
34 -0.206688 2 N s 33 -0.130407 2 N s
61 0.035238 2 N dzz 59 0.031121 2 N dyy
5 -0.025922 1 Cs s
Vector 4 Occ=1.000000D+00 E=-7.718512D-01
MO Center= -5.8D-01, 7.1D-12, -4.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782625 1 Cs py 8 -0.459714 1 Cs pz
10 0.109818 1 Cs py 11 -0.064507 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.716437D-01
MO Center= -5.8D-01, 9.1D-13, 7.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782842 1 Cs pz 7 0.459842 1 Cs py
11 0.109466 1 Cs pz 10 0.064300 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.699296D-01
MO Center= -5.7D-01, 4.6D-11, -2.7D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.904857 1 Cs px 9 0.129263 1 Cs px
38 -0.028511 2 N s
Vector 7 Occ=1.000000D+00 E=-5.845790D-01
MO Center= 2.9D+00, 3.6D-11, -2.1D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.407178 2 N pz 45 0.346714 2 N pz
37 0.276047 2 N pz 40 0.239310 2 N py
44 0.203736 2 N py 36 0.162276 2 N py
Vector 8 Occ=1.000000D+00 E=-5.312578D-01
MO Center= 2.9D+00, 2.7D-10, -1.6D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.452642 2 N px 43 0.416916 2 N px
35 0.308255 2 N px 5 0.104843 1 Cs s
6 0.096842 1 Cs px 2 0.072550 1 Cs s
4 -0.064886 1 Cs s 38 0.047764 2 N s
3 -0.044899 1 Cs s 47 0.040740 2 N px
Vector 9 Occ=0.000000D+00 E=-3.044146D-01
MO Center= 2.9D+00, 8.8D-10, -5.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.368352 2 N py 44 0.363485 2 N py
36 0.238205 2 N py 41 -0.216476 2 N pz
45 -0.213654 2 N pz 37 -0.139960 2 N pz
48 0.110985 2 N py 49 -0.065246 2 N pz
22 0.048541 1 Cs dxy 23 -0.028535 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.738982D-01
MO Center= -7.2D-01, -2.2D-09, 1.3D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.444116 1 Cs s 5 -0.778623 1 Cs s
3 -0.419670 1 Cs s 2 -0.345005 1 Cs s
27 0.213279 1 Cs dxx 32 0.202298 1 Cs dzz
30 0.200191 1 Cs dyy 1 0.193377 1 Cs s
24 0.104327 1 Cs dyy 26 0.098223 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147566D-01
MO Center= -1.5D+00, 3.5D-08, -2.1D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.782332 1 Cs px 21 -0.593759 1 Cs dxx
4 0.309193 1 Cs s 5 -0.258619 1 Cs s
42 -0.248382 2 N s 3 -0.219902 1 Cs s
47 -0.204995 2 N px 6 -0.203869 1 Cs px
46 0.204393 2 N s 15 -0.142679 1 Cs dxx
Vector 12 Occ=0.000000D+00 E=-1.137445D-01
MO Center= -5.8D-01, 3.7D-08, -9.7D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.741376 1 Cs dyz 24 0.455515 1 Cs dyy
26 -0.451972 1 Cs dzz 19 0.361948 1 Cs dyz
31 0.291685 1 Cs dyz 18 0.224102 1 Cs dyy
20 -0.218775 1 Cs dzz 30 0.179724 1 Cs dyy
32 -0.178140 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.137010D-01
MO Center= -5.9D-01, -1.6D-08, -3.6D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.900516 1 Cs dyz 19 0.439663 1 Cs dyz
26 0.378869 1 Cs dzz 24 -0.360176 1 Cs dyy
31 0.353016 1 Cs dyz 20 0.194592 1 Cs dzz
18 -0.166100 1 Cs dyy 32 0.148571 1 Cs dzz
30 -0.141840 1 Cs dyy 12 0.086806 1 Cs px
Vector 14 Occ=0.000000D+00 E=-1.130534D-01
MO Center= 7.7D-01, -5.0D-08, 3.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.644069 1 Cs pz 23 0.606838 1 Cs dxz
13 0.378925 1 Cs py 22 0.357344 1 Cs dxy
29 0.355836 1 Cs dxz 17 0.305616 1 Cs dxz
28 0.209433 1 Cs dxy 16 0.179954 1 Cs dxy
8 -0.159511 1 Cs pz 7 -0.093849 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.116154D-01
MO Center= 4.6D-01, -4.6D-08, 2.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.885185 1 Cs dxy 23 -0.520540 1 Cs dxz
16 0.430988 1 Cs dxy 13 0.392705 1 Cs py
28 0.391523 1 Cs dxy 17 -0.253456 1 Cs dxz
14 -0.231485 1 Cs pz 29 -0.230353 1 Cs dxz
44 -0.109444 2 N py 7 -0.096825 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.105675D-01
MO Center= -1.8D+00, 1.5D-08, -8.9D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.795414 1 Cs dxz 14 -0.544112 1 Cs pz
22 0.467318 1 Cs dxy 17 0.384230 1 Cs dxz
13 -0.319980 1 Cs py 29 0.274189 1 Cs dxz
16 0.225739 1 Cs dxy 28 0.161042 1 Cs dxy
8 0.146265 1 Cs pz 7 0.086011 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.103104D-01
MO Center= -1.5D+00, 1.9D-08, -1.1D-08, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.743521 1 Cs py 22 -0.507328 1 Cs dxy
14 -0.437106 1 Cs pz 23 0.298203 1 Cs dxz
16 -0.239866 1 Cs dxy 7 -0.197211 1 Cs py
17 0.140990 1 Cs dxz 28 -0.131786 1 Cs dxy
8 0.115938 1 Cs pz 29 0.077466 1 Cs dxz
Vector 18 Occ=0.000000D+00 E=-9.544648D-02
MO Center= 1.2D+00, -9.3D-09, 5.5D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.778480 1 Cs s 4 -1.121397 1 Cs s
12 0.659508 1 Cs px 21 0.600606 1 Cs dxx
30 -0.510085 1 Cs dyy 32 -0.500228 1 Cs dzz
42 -0.356875 2 N s 24 -0.256974 1 Cs dyy
26 -0.251142 1 Cs dzz 15 0.241569 1 Cs dxx
Vector 19 Occ=0.000000D+00 E=-6.485731D-02
MO Center= -1.3D+00, 5.7D-10, -3.2D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.809556 1 Cs s 4 -15.715724 1 Cs s
3 5.010707 1 Cs s 27 -3.501195 1 Cs dxx
30 -3.455899 1 Cs dyy 32 -3.434114 1 Cs dzz
2 -1.570470 1 Cs s 24 1.338837 1 Cs dyy
26 1.320347 1 Cs dzz 21 1.132801 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.580098D-02
MO Center= -6.6D-01, 3.1D-10, -1.8D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.528851 1 Cs dxz 28 0.896695 1 Cs dxy
23 -0.802729 1 Cs dxz 22 -0.470822 1 Cs dxy
17 -0.385071 1 Cs dxz 16 -0.225860 1 Cs dxy
49 0.063845 2 N pz 14 -0.063307 1 Cs pz
48 0.037428 2 N py 13 -0.037144 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.452395D-02
MO Center= -5.9D-01, 5.8D-09, -3.4D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.530434 1 Cs dxy 29 -0.897625 1 Cs dxz
22 -0.786960 1 Cs dxy 23 0.461555 1 Cs dxz
16 -0.375347 1 Cs dxy 17 0.220137 1 Cs dxz
48 0.078680 2 N py 13 -0.053756 1 Cs py
44 -0.051615 2 N py 49 -0.046163 2 N pz
Vector 22 Occ=0.000000D+00 E=-4.093052D-02
MO Center= -9.2D-01, 4.9D-09, -2.9D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 -1.141725 1 Cs dxx 5 1.045852 1 Cs s
4 -0.868102 1 Cs s 31 0.794775 1 Cs dyz
21 0.574686 1 Cs dxx 32 0.442860 1 Cs dzz
25 -0.383244 1 Cs dyz 26 -0.273640 1 Cs dzz
3 0.237950 1 Cs s 15 0.214211 1 Cs dxx
Vector 23 Occ=0.000000D+00 E=-4.056756D-02
MO Center= -5.8D-01, 1.3D-09, -7.6D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.875929 1 Cs dyz 30 0.794905 1 Cs dyy
32 -0.798214 1 Cs dzz 25 -0.421515 1 Cs dyz
26 0.384486 1 Cs dzz 24 -0.382503 1 Cs dyy
19 -0.217977 1 Cs dyz 18 -0.197944 1 Cs dyy
20 0.198543 1 Cs dzz
Vector 24 Occ=0.000000D+00 E=-3.998567D-02
MO Center= -6.9D-01, 3.4D-09, -2.0D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.166735 1 Cs s 4 -1.894018 1 Cs s
31 -1.380477 1 Cs dyz 27 -0.991201 1 Cs dxx
25 0.660873 1 Cs dyz 3 0.618090 1 Cs s
32 -0.578709 1 Cs dzz 21 0.447989 1 Cs dxx
19 0.343348 1 Cs dyz 18 -0.248312 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 3.566003D-03
MO Center= -6.2D-01, 2.1D-10, -1.1D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.708021 1 Cs s 4 75.819483 1 Cs s
3 -30.257101 1 Cs s 27 18.085170 1 Cs dxx
30 18.027081 1 Cs dyy 32 18.020422 1 Cs dzz
2 12.188388 1 Cs s 21 -8.049679 1 Cs dxx
24 -7.985952 1 Cs dyy 26 -7.984467 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.486979D-02
MO Center= 9.1D-01, 6.7D-09, -3.9D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.470423 1 Cs s 4 -8.582207 1 Cs s
3 2.935715 1 Cs s 30 -2.119780 1 Cs dyy
32 -2.113742 1 Cs dzz 27 -1.898693 1 Cs dxx
46 1.799245 2 N s 47 -1.629562 2 N px
2 -1.227329 1 Cs s 42 -1.219758 2 N s
Vector 27 Occ=0.000000D+00 E= 3.966796D-02
MO Center= 8.6D-01, -3.2D-07, 1.9D-07, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 94.998883 1 Cs s 4 -72.601833 1 Cs s
30 -22.036426 1 Cs dyy 32 -22.041540 1 Cs dzz
27 -21.218999 1 Cs dxx 3 19.649798 1 Cs s
2 -7.324702 1 Cs s 21 5.101444 1 Cs dxx
24 4.803323 1 Cs dyy 26 4.804187 1 Cs dzz
Vector 28 Occ=0.000000D+00 E= 4.008224D-02
MO Center= 2.5D+00, 3.0D-07, -1.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.336324 2 N py 28 -0.787605 1 Cs dxy
49 -0.782443 2 N pz 44 -0.473539 2 N py
29 0.461170 1 Cs dxz 13 -0.436013 1 Cs py
22 -0.325853 1 Cs dxy 45 0.277442 2 N pz
14 0.255273 1 Cs pz 23 0.190755 1 Cs dxz
Vector 29 Occ=0.000000D+00 E= 4.339500D-02
MO Center= 2.5D+00, 4.9D-10, -3.2D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.323388 2 N pz 48 0.774770 2 N py
29 -0.766278 1 Cs dxz 28 -0.448602 1 Cs dxy
14 -0.437843 1 Cs pz 45 -0.408653 2 N pz
23 -0.334972 1 Cs dxz 13 -0.256354 1 Cs py
44 -0.239064 2 N py 22 -0.196144 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.490162D-02
MO Center= 1.4D+00, 6.4D-09, -3.8D-09, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 97.092357 1 Cs s 4 -76.992737 1 Cs s
27 -22.863247 1 Cs dxx 3 22.668174 1 Cs s
30 -22.074725 1 Cs dyy 32 -22.067447 1 Cs dzz
2 -8.542817 1 Cs s 24 5.682747 1 Cs dyy
26 5.680853 1 Cs dzz 21 5.458361 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.421383D-01
MO Center= -6.0D-01, 8.3D-10, -4.9D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.373672 1 Cs py 7 -0.931953 1 Cs py
11 -0.806467 1 Cs pz 8 0.547139 1 Cs pz
13 -0.500621 1 Cs py 14 0.293915 1 Cs pz
48 -0.137373 2 N py 28 0.104323 1 Cs dxy
49 0.080638 2 N pz 29 -0.061235 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.426080D-01
MO Center= -6.0D-01, 3.9D-10, -2.7D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.372938 1 Cs pz 8 -0.931733 1 Cs pz
10 0.806035 1 Cs py 7 -0.547009 1 Cs py
14 -0.492790 1 Cs pz 13 -0.289305 1 Cs py
49 -0.151764 2 N pz 29 0.117671 1 Cs dxz
48 -0.089109 2 N py 28 0.069094 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.057522D-01
MO Center= -3.4D-01, -4.9D-09, 2.9D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.233136 1 Cs s 4 -1.962953 1 Cs s
42 1.267471 2 N s 32 -0.961862 1 Cs dzz
46 -0.944375 2 N s 9 0.921547 1 Cs px
30 -0.890249 1 Cs dyy 3 0.866893 1 Cs s
15 0.730431 1 Cs dxx 20 -0.682076 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.073088D-01
MO Center= -5.8D-01, -4.3D-10, 3.2D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.822812 1 Cs dyy 20 -0.799515 1 Cs dzz
24 -0.742564 1 Cs dyy 19 0.719172 1 Cs dyz
26 0.721558 1 Cs dzz 25 -0.649041 1 Cs dyz
30 0.315936 1 Cs dyy 32 -0.283396 1 Cs dzz
31 0.265652 1 Cs dyz 5 -0.053139 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.074324D-01
MO Center= -5.7D-01, -1.5D-10, 3.0D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.585991 1 Cs dyz 25 -1.432149 1 Cs dyz
31 0.586561 1 Cs dyz 5 0.511478 1 Cs s
18 -0.461429 1 Cs dyy 24 0.417610 1 Cs dyy
4 -0.306311 1 Cs s 30 -0.286184 1 Cs dyy
42 0.277440 2 N s 20 0.232146 1 Cs dzz
Vector 36 Occ=0.000000D+00 E= 2.104772D-01
MO Center= -5.8D-01, 3.2D-09, -1.9D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.537062 1 Cs dxy 22 -1.431482 1 Cs dxy
17 -0.903310 1 Cs dxz 23 0.841259 1 Cs dxz
28 0.458998 1 Cs dxy 29 -0.269748 1 Cs dxz
48 0.161477 2 N py 49 -0.094889 2 N pz
13 -0.049526 1 Cs py 57 0.038193 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.116425D-01
MO Center= -5.7D-01, 1.2D-10, -7.0D-11, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535103 1 Cs dxz 23 -1.434921 1 Cs dxz
16 0.902158 1 Cs dxy 22 -0.843284 1 Cs dxy
29 0.455571 1 Cs dxz 28 0.267731 1 Cs dxy
49 0.166328 2 N pz 48 0.097758 2 N py
14 -0.048164 1 Cs pz 58 0.040021 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.774235D-01
MO Center= -2.5D-02, -2.6D-10, 1.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 29.485371 1 Cs s 4 -19.140100 1 Cs s
3 9.646938 1 Cs s 27 -7.078570 1 Cs dxx
30 -6.888158 1 Cs dyy 32 -6.888395 1 Cs dzz
2 -4.934805 1 Cs s 15 -2.207401 1 Cs dxx
46 -1.917631 2 N s 9 1.721176 1 Cs px
Vector 39 Occ=0.000000D+00 E= 3.010307D-01
MO Center= -6.9D-01, -2.1D-10, 1.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 42.451390 1 Cs s 4 -27.911424 1 Cs s
3 16.185599 1 Cs s 30 -10.007988 1 Cs dyy
32 -10.007201 1 Cs dzz 27 -9.833459 1 Cs dxx
2 -8.653006 1 Cs s 18 -3.129817 1 Cs dyy
20 -3.126195 1 Cs dzz 15 -2.777768 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.285058D-01
MO Center= 2.8D+00, -4.1D-10, 2.4D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.463234 2 N s 46 -3.326093 2 N s
38 -3.235093 2 N s 4 3.135455 1 Cs s
5 -2.257819 1 Cs s 59 -1.654019 2 N dyy
61 -1.653577 2 N dzz 56 -1.630701 2 N dxx
3 -1.001610 1 Cs s 27 0.898562 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.539588D-01
MO Center= 2.9D+00, -1.8D-10, 1.1D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.489277 2 N pz 44 0.878696 2 N py
49 -0.845480 2 N pz 41 -0.733346 2 N pz
48 -0.498840 2 N py 40 -0.432737 2 N py
29 0.296562 1 Cs dxz 37 -0.224230 2 N pz
28 0.174967 1 Cs dxy 14 0.142371 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.721491D-01
MO Center= 2.9D+00, 4.8D-09, -2.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.468156 2 N py 45 -0.866312 2 N pz
48 -0.821119 2 N py 40 -0.770791 2 N py
49 0.484522 2 N pz 41 0.454766 2 N pz
28 0.285128 1 Cs dxy 36 -0.228034 2 N py
29 -0.168254 1 Cs dxz 13 0.137408 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.863169D-01
MO Center= 3.0D+00, -5.5D-09, 3.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.367485 1 Cs s 4 -2.834586 1 Cs s
43 -1.716538 2 N px 3 1.287656 1 Cs s
27 -1.122201 1 Cs dxx 30 -1.038587 1 Cs dyy
32 -1.038477 1 Cs dzz 39 0.870596 2 N px
47 0.771263 2 N px 2 -0.455912 1 Cs s
Vector 44 Occ=0.000000D+00 E= 8.596124D-01
MO Center= 2.9D+00, 8.3D-10, -4.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.839255 2 N dyz 59 0.754272 2 N dyy
61 -0.754402 2 N dzz 25 -0.025334 1 Cs dyz
Vector 45 Occ=0.000000D+00 E= 8.666256D-01
MO Center= 2.9D+00, 1.7D-09, -9.9D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.510200 2 N dyz 59 -0.422524 2 N dyy
61 0.417552 2 N dzz 5 -0.141426 1 Cs s
4 0.112050 1 Cs s 3 -0.082780 1 Cs s
42 0.055774 2 N s 25 -0.045188 1 Cs dyz
46 -0.044995 2 N s 56 -0.035563 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.969775D-01
MO Center= 2.9D+00, -1.6D-09, 9.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.492646 2 N dxy 58 -0.878413 2 N dxz
22 0.241151 1 Cs dxy 23 -0.141919 1 Cs dxz
48 -0.120839 2 N py 44 0.118598 2 N py
16 -0.089842 1 Cs dxy 10 0.070814 1 Cs py
49 0.071121 2 N pz 45 -0.069804 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.999264D-01
MO Center= 2.9D+00, -6.8D-10, 4.0D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.493098 2 N dxz 57 0.878684 2 N dxy
23 0.243797 1 Cs dxz 22 0.143470 1 Cs dxy
49 -0.119195 2 N pz 45 0.112787 2 N pz
17 -0.090799 1 Cs dxz 11 0.071649 1 Cs pz
48 -0.070139 2 N py 44 0.066365 2 N py
Vector 48 Occ=0.000000D+00 E= 9.501287D-01
MO Center= 2.7D+00, 4.4D-11, -2.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.592448 1 Cs s 4 -3.992446 1 Cs s
3 3.969420 1 Cs s 2 -1.549272 1 Cs s
30 -1.312589 1 Cs dyy 32 -1.312639 1 Cs dzz
27 -1.242038 1 Cs dxx 56 1.090427 2 N dxx
15 -1.064914 1 Cs dxx 18 -1.062216 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.226022D+00
MO Center= -4.5D-01, -9.4D-12, 1.3D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.170587 1 Cs s 5 22.778906 1 Cs s
4 -14.904223 1 Cs s 2 -10.186649 1 Cs s
15 -6.404799 1 Cs dxx 18 -6.410888 1 Cs dyy
20 -6.410908 1 Cs dzz 27 -5.331584 1 Cs dxx
30 -5.326002 1 Cs dyy 32 -5.326176 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.919705D+00
MO Center= 2.9D+00, 1.1D-10, -6.7D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.486648 2 N s 56 -2.755944 2 N dxx
59 -2.734783 2 N dyy 61 -2.738674 2 N dzz
46 -1.961804 2 N s 4 1.859904 1 Cs s
38 -1.691317 2 N s 5 -1.634825 1 Cs s
3 -0.986511 1 Cs s 27 0.567693 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.601087D+00
MO Center= 2.9D+00, -9.6D-12, 4.2D-12, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.364295 2 N pz 37 -1.111126 2 N pz
40 0.810973 2 N py 45 -0.801497 2 N pz
36 -0.660559 2 N py 44 -0.476424 2 N py
49 0.338248 2 N pz 48 0.201065 2 N py
29 -0.106925 1 Cs dxz 28 -0.063558 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.621565D+00
MO Center= 2.9D+00, -2.8D-10, 1.6D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.351196 2 N py 36 -1.117016 2 N py
41 -0.803305 2 N pz 44 -0.791364 2 N py
37 0.664006 2 N pz 45 0.470484 2 N pz
48 0.334590 2 N py 49 -0.198917 2 N pz
28 -0.105580 1 Cs dxy 29 0.062770 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.665436D+00
MO Center= 2.9D+00, 1.8D-10, -1.1D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.584743 2 N px 35 -1.296257 2 N px
43 -0.931740 2 N px 5 0.813896 1 Cs s
4 -0.466649 1 Cs s 47 0.357258 2 N px
3 -0.282665 1 Cs s 27 -0.224711 1 Cs dxx
30 -0.200574 1 Cs dyy 32 -0.200575 1 Cs dzz
Vector 54 Occ=0.000000D+00 E= 4.457866D+00
MO Center= 2.9D+00, 5.5D-12, -9.9D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.638231 2 N dyz 60 -0.756724 2 N dyz
55 0.594333 2 N dzz 53 -0.423861 2 N dyy
61 -0.255060 2 N dzz 59 0.215512 2 N dyy
50 -0.153929 2 N dxx 56 0.098527 2 N dxx
3 -0.086726 1 Cs s 42 -0.073300 2 N s
Vector 55 Occ=0.000000D+00 E= 4.466653D+00
MO Center= 2.9D+00, 1.1D-10, -5.8D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.026312 2 N dyz 53 0.833380 2 N dyy
55 -0.822699 2 N dzz 60 -0.476072 2 N dyz
59 -0.385738 2 N dyy 61 0.382849 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.499349D+00
MO Center= 2.9D+00, -1.2D-10, 6.9D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683822 2 N dxz 51 0.983326 2 N dxy
58 -0.784950 2 N dxz 57 -0.458394 2 N dxy
23 -0.073336 1 Cs dxz 22 -0.042826 1 Cs dxy
49 0.025107 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.523514D+00
MO Center= 2.9D+00, -2.1D-10, 1.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683825 2 N dxy 52 -0.983328 2 N dxz
57 -0.785198 2 N dxy 58 0.458548 2 N dxz
22 -0.073506 1 Cs dxy 23 0.042927 1 Cs dxz
Vector 58 Occ=0.000000D+00 E= 4.552317D+00
MO Center= 2.9D+00, 1.8D-10, -1.1D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.118075 2 N dxx 53 -0.623746 2 N dyy
3 0.615489 1 Cs s 56 -0.589291 2 N dxx
55 -0.493670 2 N dzz 4 0.393019 1 Cs s
5 -0.390591 1 Cs s 2 -0.293859 1 Cs s
42 0.247869 2 N s 59 0.249051 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.225163D+01
MO Center= 2.9D+00, 8.9D-13, -5.2D-13, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.329002 2 N s 42 4.785303 2 N s
50 -3.209195 2 N dxx 53 -3.211907 2 N dyy
55 -3.210296 2 N dzz 56 -2.267911 2 N dxx
59 -2.261779 2 N dyy 61 -2.262870 2 N dzz
34 -1.880967 2 N s 46 -0.893249 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043122D+01
MO Center= -5.8D-01, 3.3D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.682157 1 Cs s 3 5.431268 1 Cs s
4 -3.982494 1 Cs s 1 -1.721112 1 Cs s
15 -1.536592 1 Cs dxx 18 -1.537193 1 Cs dyy
20 -1.537193 1 Cs dzz 2 -1.446530 1 Cs s
27 -1.315441 1 Cs dxx 30 -1.316209 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833042D+01
MO Center= 2.9D+00, 1.5D-13, -8.6D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.314833 2 N s 42 5.045756 2 N s
34 -4.252582 2 N s 33 2.598846 2 N s
50 -2.375101 2 N dxx 53 -2.377508 2 N dyy
55 -2.377529 2 N dzz 56 -2.199927 2 N dxx
59 -2.193654 2 N dyy 61 -2.193686 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.503462D+01
MO Center= 2.9D+00, 5.9D-14, -4.1D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560509 2 N s 34 0.458144 2 N s
42 0.028457 2 N s 38 0.025633 2 N s
Vector 2 Occ=1.000000D+00 E=-1.319288D+00
MO Center= -5.8D-01, -1.2D-11, 7.0D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822832 1 Cs s 3 0.570779 1 Cs s
1 -0.514272 1 Cs s 5 0.253051 1 Cs s
4 -0.188855 1 Cs s 27 -0.058080 1 Cs dxx
30 -0.058090 1 Cs dyy 32 -0.058087 1 Cs dzz
15 -0.045946 1 Cs dxx 18 -0.043759 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.464331D-01
MO Center= 2.9D+00, -3.2D-10, 1.9D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.611110 2 N s 42 0.412626 2 N s
34 -0.199912 2 N s 33 -0.128671 2 N s
59 0.033386 2 N dyy 46 0.029163 2 N s
56 0.026780 2 N dxx 6 0.025095 1 Cs px
Vector 4 Occ=1.000000D+00 E=-7.718631D-01
MO Center= -5.8D-01, -1.9D-11, 1.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782748 1 Cs py 8 -0.459835 1 Cs pz
10 0.109632 1 Cs py 11 -0.064405 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.716414D-01
MO Center= -5.8D-01, -1.1D-11, 8.0D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782871 1 Cs pz 7 0.459908 1 Cs py
11 0.109468 1 Cs pz 10 0.064309 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.697045D-01
MO Center= -5.7D-01, -6.7D-11, 4.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.905182 1 Cs px 9 0.128533 1 Cs px
38 -0.037057 2 N s
Vector 7 Occ=1.000000D+00 E=-4.979047D-01
MO Center= 2.9D+00, -1.5D-10, 9.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.435149 2 N px 39 0.430471 2 N px
35 0.297936 2 N px 5 0.113915 1 Cs s
6 0.100331 1 Cs px 2 0.088666 1 Cs s
4 -0.063196 1 Cs s 47 0.061841 2 N px
3 -0.059668 1 Cs s 38 0.051794 2 N s
Vector 8 Occ=0.000000D+00 E=-2.828369D-01
MO Center= 2.9D+00, -1.8D-09, 1.0D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.372621 2 N py 40 0.342931 2 N py
36 0.224411 2 N py 45 -0.218934 2 N pz
41 -0.201488 2 N pz 48 0.149728 2 N py
37 -0.131856 2 N pz 49 -0.087977 2 N pz
22 0.056183 1 Cs dxy 23 -0.033011 1 Cs dxz
Vector 9 Occ=0.000000D+00 E=-2.393010D-01
MO Center= 2.9D+00, -6.8D-11, 5.5D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360115 2 N pz 41 0.304428 2 N pz
49 0.223715 2 N pz 44 0.211588 2 N py
37 0.206931 2 N pz 40 0.178872 2 N py
48 0.131440 2 N py 36 0.121581 2 N py
23 0.087936 1 Cs dxz 22 0.051665 1 Cs dxy
Vector 10 Occ=0.000000D+00 E=-1.731866D-01
MO Center= -7.4D-01, 3.5D-09, -2.1D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.132019 1 Cs s 5 -0.464069 1 Cs s
2 -0.383913 1 Cs s 3 -0.314696 1 Cs s
1 0.194015 1 Cs s 24 0.142036 1 Cs dyy
26 0.139278 1 Cs dzz 27 0.139869 1 Cs dxx
30 0.132175 1 Cs dyy 32 0.127167 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143178D-01
MO Center= -1.5D+00, -2.3D-08, 1.4D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.697940 1 Cs px 21 -0.532662 1 Cs dxx
25 -0.318347 1 Cs dyz 46 0.304940 2 N s
42 -0.258507 2 N s 24 0.254650 1 Cs dyy
47 -0.215857 2 N px 6 -0.195018 1 Cs px
15 -0.161015 1 Cs dxx 19 -0.155882 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.130109D-01
MO Center= -5.8D-01, 1.7D-08, -8.8D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.666370 1 Cs dyz 24 0.497788 1 Cs dyy
26 -0.484564 1 Cs dzz 19 0.325106 1 Cs dyz
18 0.242117 1 Cs dyy 31 0.240934 1 Cs dyz
20 -0.236966 1 Cs dzz 30 0.179747 1 Cs dyy
32 -0.176223 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.129164D-01
MO Center= -6.9D-01, 6.5D-09, -4.7D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.928781 1 Cs dyz 19 0.453071 1 Cs dyz
26 0.388983 1 Cs dzz 31 0.332438 1 Cs dyz
24 -0.254652 1 Cs dyy 12 0.220199 1 Cs px
20 0.183037 1 Cs dzz 21 -0.171459 1 Cs dxx
32 0.134912 1 Cs dzz 18 -0.130813 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.102524D-01
MO Center= -1.7D+00, 1.8D-09, -1.1D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.853745 1 Cs dxy 23 -0.503830 1 Cs dxz
13 -0.474562 1 Cs py 16 0.411556 1 Cs dxy
28 0.310493 1 Cs dxy 14 0.280454 1 Cs pz
17 -0.242872 1 Cs dxz 29 -0.183298 1 Cs dxz
7 0.131978 1 Cs py 8 -0.077992 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.095746D-01
MO Center= -1.8D+00, -1.6D-08, 9.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.802626 1 Cs dxz 14 -0.529147 1 Cs pz
22 0.474512 1 Cs dxy 17 0.384517 1 Cs dxz
13 -0.311753 1 Cs py 29 0.293942 1 Cs dxz
16 0.227338 1 Cs dxy 28 0.173743 1 Cs dxy
8 0.148871 1 Cs pz 7 0.087725 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.080921D-01
MO Center= 6.4D-01, 2.0D-08, -1.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.695567 1 Cs py 22 0.568215 1 Cs dxy
14 -0.408406 1 Cs pz 23 -0.334619 1 Cs dxz
16 0.282893 1 Cs dxy 28 0.258588 1 Cs dxy
7 -0.177237 1 Cs py 17 -0.166571 1 Cs dxz
29 -0.152113 1 Cs dxz 44 -0.111901 2 N py
Vector 17 Occ=0.000000D+00 E=-1.030724D-01
MO Center= 5.8D-01, 4.4D-09, -2.6D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.680770 1 Cs dxz 14 0.661183 1 Cs pz
22 0.399935 1 Cs dxy 13 0.388670 1 Cs py
17 0.331707 1 Cs dxz 29 0.233906 1 Cs dxz
16 0.194881 1 Cs dxy 8 -0.167196 1 Cs pz
28 0.137525 1 Cs dxy 45 -0.128564 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.574810D-02
MO Center= 1.3D+00, 1.2D-08, -7.2D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.563147 1 Cs s 4 -1.902028 1 Cs s
32 -0.689670 1 Cs dzz 30 -0.679006 1 Cs dyy
21 0.633623 1 Cs dxx 12 0.590062 1 Cs px
3 0.440604 1 Cs s 42 -0.412904 2 N s
15 0.205315 1 Cs dxx 18 -0.193570 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.268074D-02
MO Center= -1.3D+00, -1.5D-09, 9.1D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.296684 1 Cs s 4 -17.040813 1 Cs s
3 5.482228 1 Cs s 32 -3.810249 1 Cs dzz
27 -3.788652 1 Cs dxx 30 -3.771466 1 Cs dyy
2 -1.756283 1 Cs s 26 1.483153 1 Cs dzz
24 1.458898 1 Cs dyy 21 1.226605 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.289506D-02
MO Center= -5.3D-01, -2.5D-09, 1.4D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.529497 1 Cs dxy 29 -0.898428 1 Cs dxz
22 -0.776905 1 Cs dxy 23 0.456363 1 Cs dxz
16 -0.374120 1 Cs dxy 17 0.219761 1 Cs dxz
48 0.084454 2 N py 44 -0.058441 2 N py
49 -0.049627 2 N pz 13 -0.040100 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.961260D-02
MO Center= -1.0D+00, -1.3D-08, 6.9D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.787278 1 Cs s 4 -2.313506 1 Cs s
27 -1.615426 1 Cs dxx 21 0.767647 1 Cs dxx
3 0.672092 1 Cs s 31 -0.364671 1 Cs dyz
18 -0.251495 1 Cs dyy 2 -0.236277 1 Cs s
20 -0.202934 1 Cs dzz 32 -0.189427 1 Cs dzz
Vector 22 Occ=0.000000D+00 E=-3.953464D-02
MO Center= -4.8D-01, 5.8D-10, 5.2D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.561028 1 Cs dxz 28 0.916972 1 Cs dxy
23 -0.737040 1 Cs dxz 22 -0.432935 1 Cs dxy
17 -0.361638 1 Cs dxz 16 -0.212427 1 Cs dxy
45 -0.054345 2 N pz 49 0.043768 2 N pz
41 -0.036895 2 N pz 44 -0.031913 2 N py
Vector 23 Occ=0.000000D+00 E=-3.701016D-02
MO Center= -6.0D-01, -2.1D-09, -2.8D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.821778 1 Cs s 4 -2.503243 1 Cs s
31 1.764556 1 Cs dyz 3 0.861867 1 Cs s
25 -0.821790 1 Cs dyz 27 -0.822043 1 Cs dxx
30 -0.596666 1 Cs dyy 19 -0.434787 1 Cs dyz
32 -0.369906 1 Cs dzz 21 0.343634 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.694689D-02
MO Center= -5.8D-01, -2.5D-09, 3.0D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -1.084681 1 Cs dyy 5 1.078838 1 Cs s
4 -0.957847 1 Cs s 32 0.713136 1 Cs dzz
24 0.487106 1 Cs dyy 26 -0.349875 1 Cs dzz
3 0.330333 1 Cs s 27 -0.312168 1 Cs dxx
20 -0.277729 1 Cs dzz 31 -0.264815 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.474377D-03
MO Center= -4.6D-01, 5.5D-10, -3.2D-10, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.549460 1 Cs s 4 75.174505 1 Cs s
3 -29.828404 1 Cs s 27 18.009595 1 Cs dxx
30 18.043475 1 Cs dyy 32 18.054278 1 Cs dzz
2 12.011441 1 Cs s 21 -8.054682 1 Cs dxx
24 -7.834430 1 Cs dyy 26 -7.838192 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.197559D-02
MO Center= 9.1D-01, -4.8D-09, 2.8D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.490805 1 Cs s 4 -22.113043 1 Cs s
3 8.112649 1 Cs s 27 -5.426363 1 Cs dxx
30 -5.375324 1 Cs dyy 32 -5.387290 1 Cs dzz
2 -3.287261 1 Cs s 46 2.326721 2 N s
24 2.123905 1 Cs dyy 26 2.127091 1 Cs dzz
Vector 27 Occ=0.000000D+00 E= 3.857285D-02
MO Center= 2.5D+00, 4.7D-07, -2.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.327503 2 N py 28 -0.789386 1 Cs dxy
49 -0.780087 2 N pz 44 -0.483662 2 N py
29 0.463895 1 Cs dxz 13 -0.427259 1 Cs py
22 -0.319151 1 Cs dxy 45 0.284214 2 N pz
14 0.251077 1 Cs pz 23 0.187539 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 3.903002D-02
MO Center= 1.6D+00, -4.6D-07, 2.7D-07, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 70.606591 1 Cs s 4 -52.737319 1 Cs s
30 -16.542519 1 Cs dyy 32 -16.534466 1 Cs dzz
27 -15.534580 1 Cs dxx 3 13.259316 1 Cs s
2 -4.863545 1 Cs s 21 3.412823 1 Cs dxx
24 3.202785 1 Cs dyy 26 3.200643 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.464728D-02
MO Center= 2.6D+00, -8.1D-10, 5.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.313531 2 N pz 48 0.771890 2 N py
29 -0.740301 1 Cs dxz 45 -0.513974 2 N pz
28 -0.435014 1 Cs dxy 14 -0.415291 1 Cs pz
23 -0.315059 1 Cs dxz 44 -0.302037 2 N py
13 -0.244040 1 Cs py 22 -0.185147 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.139422D-02
MO Center= 6.1D-01, -2.9D-09, 1.7D-09, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 113.501339 1 Cs s 4 -89.630667 1 Cs s
27 -26.527600 1 Cs dxx 3 26.217410 1 Cs s
30 -25.868023 1 Cs dyy 32 -25.873735 1 Cs dzz
2 -9.870680 1 Cs s 24 6.559364 1 Cs dyy
26 6.560358 1 Cs dzz 21 6.501473 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.426803D-01
MO Center= -6.0D-01, -1.1D-09, 6.7D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.373209 1 Cs py 7 -0.931441 1 Cs py
11 -0.808227 1 Cs pz 8 0.548217 1 Cs pz
13 -0.506742 1 Cs py 14 0.298252 1 Cs pz
48 -0.120184 2 N py 28 0.091811 1 Cs dxy
49 0.070733 2 N pz 29 -0.054009 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.435958D-01
MO Center= -5.8D-01, -7.1D-10, 3.8D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.372945 1 Cs pz 8 -0.930446 1 Cs pz
10 0.808071 1 Cs py 7 -0.547630 1 Cs py
14 -0.510116 1 Cs pz 13 -0.300238 1 Cs py
49 -0.119949 2 N pz 29 0.082402 1 Cs dxz
48 -0.070602 2 N py 28 0.048527 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.038601D-01
MO Center= -3.2D-01, 3.7D-09, -2.2D-09, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.614258 1 Cs s 4 -3.772814 1 Cs s
3 1.534551 1 Cs s 30 -1.482613 1 Cs dyy
32 -1.458394 1 Cs dzz 42 1.142058 2 N s
27 -1.065633 1 Cs dxx 9 1.021389 1 Cs px
46 -0.891875 2 N s 18 -0.725732 1 Cs dyy
Vector 34 Occ=0.000000D+00 E= 2.077127D-01
MO Center= -5.8D-01, 5.8D-10, -2.2D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.886843 1 Cs dzz 18 0.849906 1 Cs dyy
26 0.801245 1 Cs dzz 24 -0.770176 1 Cs dyy
32 -0.373573 1 Cs dzz 19 0.357046 1 Cs dyz
25 -0.323070 1 Cs dyz 30 0.275311 1 Cs dyy
5 0.193350 1 Cs s 4 -0.133184 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.077438D-01
MO Center= -5.8D-01, 7.8D-10, -5.8D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.733006 1 Cs dyz 25 -1.568196 1 Cs dyz
31 0.647301 1 Cs dyz 5 -0.608977 1 Cs s
4 0.419532 1 Cs s 20 0.234483 1 Cs dzz
32 0.220592 1 Cs dzz 26 -0.208421 1 Cs dzz
3 -0.157690 1 Cs s 27 0.123542 1 Cs dxx
Vector 36 Occ=0.000000D+00 E= 2.112782D-01
MO Center= -5.7D-01, -2.6D-09, 1.5D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.534306 1 Cs dxy 22 -1.432197 1 Cs dxy
17 -0.904043 1 Cs dxz 23 0.843881 1 Cs dxz
28 0.464760 1 Cs dxy 29 -0.273851 1 Cs dxz
48 0.154405 2 N py 49 -0.090980 2 N pz
13 -0.044267 1 Cs py 57 0.040365 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.116095D-01
MO Center= -5.7D-01, -1.2D-10, 7.6D-11, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.534294 1 Cs dxz 23 -1.433989 1 Cs dxz
16 0.904035 1 Cs dxy 22 -0.844932 1 Cs dxy
29 0.468306 1 Cs dxz 28 0.275930 1 Cs dxy
49 0.153096 2 N pz 48 0.090206 2 N py
14 -0.042809 1 Cs pz 58 0.035869 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.732239D-01
MO Center= -9.2D-02, 1.6D-10, -8.9D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 27.108161 1 Cs s 4 -17.733278 1 Cs s
3 8.642717 1 Cs s 27 -6.557248 1 Cs dxx
30 -6.308819 1 Cs dyy 32 -6.308147 1 Cs dzz
2 -4.366512 1 Cs s 15 -2.064544 1 Cs dxx
46 -1.767504 2 N s 9 1.747198 1 Cs px
Vector 39 Occ=0.000000D+00 E= 3.012544D-01
MO Center= -7.1D-01, 2.2D-10, -1.3D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 44.076885 1 Cs s 4 -28.826278 1 Cs s
3 16.676414 1 Cs s 30 -10.398902 1 Cs dyy
32 -10.397489 1 Cs dzz 27 -10.212216 1 Cs dxx
2 -8.921268 1 Cs s 18 -3.207602 1 Cs dyy
20 -3.207128 1 Cs dzz 15 -2.901178 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.256970D-01
MO Center= 2.8D+00, 1.1D-09, -6.6D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.642800 2 N s 4 3.418316 1 Cs s
46 -3.432835 2 N s 38 -3.280769 2 N s
5 -2.659599 1 Cs s 59 -1.705921 2 N dyy
61 -1.703858 2 N dzz 56 -1.673849 2 N dxx
3 -1.114330 1 Cs s 27 0.995336 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.745808D-01
MO Center= 2.9D+00, -5.3D-09, 3.1D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.468247 2 N py 45 -0.863052 2 N pz
48 -0.831915 2 N py 40 -0.790144 2 N py
49 0.489016 2 N pz 41 0.464457 2 N pz
28 0.287675 1 Cs dxy 36 -0.224779 2 N py
29 -0.169099 1 Cs dxz 13 0.139015 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.900336D-01
MO Center= 2.9D+00, 5.6D-10, 9.6D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.468787 2 N pz 44 0.863366 2 N py
49 -0.840711 2 N pz 41 -0.813213 2 N pz
48 -0.494170 2 N py 40 -0.478012 2 N py
29 0.285172 1 Cs dxz 37 -0.217281 2 N pz
28 0.167626 1 Cs dxy 14 0.139219 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.902334D-01
MO Center= 3.0D+00, 5.3D-09, -3.5D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.440164 1 Cs s 4 -2.882022 1 Cs s
43 -1.709057 2 N px 3 1.322266 1 Cs s
27 -1.141330 1 Cs dxx 30 -1.055377 1 Cs dyy
32 -1.055394 1 Cs dzz 39 0.885936 2 N px
47 0.765111 2 N px 2 -0.474204 1 Cs s
Vector 44 Occ=0.000000D+00 E= 8.848685D-01
MO Center= 2.9D+00, -3.0D-09, 1.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.487606 2 N dyz 5 0.794232 1 Cs s
4 -0.573043 1 Cs s 3 0.527973 1 Cs s
59 -0.513585 2 N dyy 61 0.316827 2 N dzz
2 -0.197269 1 Cs s 32 -0.189450 1 Cs dzz
30 -0.185453 1 Cs dyy 56 0.183615 2 N dxx
Vector 45 Occ=0.000000D+00 E= 8.889727D-01
MO Center= 2.9D+00, -1.1D-09, 6.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.845813 2 N dyz 59 0.757559 2 N dyy
61 -0.757708 2 N dzz
Vector 46 Occ=0.000000D+00 E= 8.974934D-01
MO Center= 2.9D+00, 2.8D-09, -1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.498218 2 N dxy 58 -0.880213 2 N dxz
22 0.244798 1 Cs dxy 23 -0.143820 1 Cs dxz
48 -0.122784 2 N py 44 0.120031 2 N py
16 -0.091248 1 Cs dxy 10 0.071969 1 Cs py
49 0.072136 2 N pz 45 -0.070519 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.224822D-01
MO Center= 2.9D+00, 7.0D-10, -4.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.500633 2 N dxz 57 0.881630 2 N dxy
23 0.239159 1 Cs dxz 22 0.140508 1 Cs dxy
49 -0.119081 2 N pz 45 0.114027 2 N pz
17 -0.088188 1 Cs dxz 11 0.070307 1 Cs pz
48 -0.069960 2 N py 44 0.066992 2 N py
Vector 48 Occ=0.000000D+00 E= 9.616535D-01
MO Center= 2.7D+00, -9.6D-11, 5.7D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.734536 1 Cs s 3 4.129611 1 Cs s
4 -4.071558 1 Cs s 2 -1.622443 1 Cs s
30 -1.346960 1 Cs dyy 32 -1.346025 1 Cs dzz
27 -1.276013 1 Cs dxx 15 -1.105513 1 Cs dxx
18 -1.102966 1 Cs dyy 20 -1.105308 1 Cs dzz
Vector 49 Occ=0.000000D+00 E= 1.226309D+00
MO Center= -4.4D-01, 1.2D-11, 1.9D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.136081 1 Cs s 5 22.743306 1 Cs s
4 -14.880334 1 Cs s 2 -10.172294 1 Cs s
15 -6.396170 1 Cs dxx 18 -6.401864 1 Cs dyy
20 -6.401790 1 Cs dzz 27 -5.323870 1 Cs dxx
30 -5.317566 1 Cs dyy 32 -5.317489 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.927375D+00
MO Center= 2.9D+00, -1.1D-10, 6.5D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.408699 2 N s 56 -2.737212 2 N dxx
59 -2.713434 2 N dyy 61 -2.719587 2 N dzz
46 -1.977040 2 N s 4 1.893226 1 Cs s
5 -1.683975 1 Cs s 38 -1.645051 2 N s
3 -0.935766 1 Cs s 27 0.577239 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.640842D+00
MO Center= 2.9D+00, 5.0D-10, -2.9D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.348129 2 N py 36 -1.122638 2 N py
41 -0.792639 2 N pz 44 -0.784278 2 N py
37 0.660061 2 N pz 45 0.461116 2 N pz
48 0.333105 2 N py 49 -0.195850 2 N pz
28 -0.104978 1 Cs dxy 29 0.061722 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.673735D+00
MO Center= 2.9D+00, -4.0D-10, 2.4D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.581007 2 N px 35 -1.297552 2 N px
43 -0.925988 2 N px 5 0.812352 1 Cs s
4 -0.463826 1 Cs s 47 0.355757 2 N px
3 -0.276392 1 Cs s 27 -0.224261 1 Cs dxx
30 -0.200295 1 Cs dyy 32 -0.200292 1 Cs dzz
Vector 53 Occ=0.000000D+00 E= 3.698589D+00
MO Center= 2.9D+00, 6.3D-12, -1.8D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.339051 2 N pz 37 -1.125231 2 N pz
40 0.787304 2 N py 45 -0.768682 2 N pz
36 -0.661586 2 N py 44 -0.451956 2 N py
49 0.327970 2 N pz 48 0.192833 2 N py
29 -0.103023 1 Cs dxz 28 -0.060574 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.546909D+00
MO Center= 2.9D+00, 2.1D-10, -1.2D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.271396 2 N dyz 50 0.745409 2 N dxx
53 -0.735189 2 N dyy 60 -0.580653 2 N dyz
3 0.410927 1 Cs s 56 -0.391884 2 N dxx
59 0.310957 2 N dyy 4 0.259581 1 Cs s
5 -0.257856 1 Cs s 2 -0.196068 1 Cs s
Vector 55 Occ=0.000000D+00 E= 4.558598D+00
MO Center= 2.9D+00, -2.5D-11, -2.5D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.681753 2 N dxy 52 -0.986894 2 N dxz
57 -0.774423 2 N dxy 58 0.454451 2 N dxz
22 -0.072660 1 Cs dxy 23 0.042639 1 Cs dxz
Vector 56 Occ=0.000000D+00 E= 4.569744D+00
MO Center= 2.9D+00, -4.0D-11, 4.2D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.951558 2 N dyz 55 -0.854599 2 N dzz
53 0.845592 2 N dyy 60 -0.433133 2 N dyz
61 0.388858 2 N dzz 59 -0.385001 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.605774D+00
MO Center= 2.9D+00, -1.7D-10, 1.2D-10, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.128718 2 N dyz 50 -0.852515 2 N dxx
55 0.728423 2 N dzz 60 -0.510750 2 N dyz
3 -0.466513 1 Cs s 56 0.406868 2 N dxx
61 -0.338111 2 N dzz 5 0.286097 1 Cs s
4 -0.281890 1 Cs s 2 0.222286 1 Cs s
Vector 58 Occ=0.000000D+00 E= 4.615408D+00
MO Center= 2.9D+00, 4.6D-11, -5.0D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.681746 2 N dxz 51 0.986889 2 N dxy
58 -0.770848 2 N dxz 57 -0.452352 2 N dxy
23 -0.072023 1 Cs dxz 22 -0.042265 1 Cs dxy
Vector 59 Occ=0.000000D+00 E= 1.230517D+01
MO Center= 2.9D+00, -1.1D-12, 6.5D-13, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.321082 2 N s 42 4.788208 2 N s
50 -3.205457 2 N dxx 53 -3.208818 2 N dyy
55 -3.209829 2 N dzz 56 -2.268687 2 N dxx
59 -2.260645 2 N dyy 61 -2.260068 2 N dzz
34 -1.876515 2 N s 46 -0.897840 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043121D+01
MO Center= -5.8D-01, 3.4D-13, 3.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.682169 1 Cs s 3 5.431196 1 Cs s
4 -3.982478 1 Cs s 1 -1.721113 1 Cs s
15 -1.536584 1 Cs dxx 18 -1.537179 1 Cs dyy
20 -1.537179 1 Cs dzz 2 -1.446494 1 Cs s
27 -1.315438 1 Cs dxx 30 -1.316215 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.836339D+01
MO Center= 2.9D+00, -2.0D-13, 1.2D-13, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322289 2 N s 42 5.053789 2 N s
34 -4.254746 2 N s 33 2.598623 2 N s
50 -2.378669 2 N dxx 53 -2.380793 2 N dyy
55 -2.380689 2 N dzz 56 -2.203149 2 N dxx
59 -2.196774 2 N dyy 61 -2.196764 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.954 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 22
overlap 0.978 0.996 0.975 0.978 0.887 0.998 0.887 0.997 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 21 24 21 25 26 28 27 29 30
overlap 1.000 0.731 0.934 0.682 0.988 0.972 0.970 0.999 0.976 0.969
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.953 0.976 0.935 1.000 1.000 0.996 0.997 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.977 1.000 1.000 0.977 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.759 0.999 1.000 1.000 0.760 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.46531663 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 560.126896992948 0.000000000000
0.000000000000 0.000000000000 560.126896992948
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.848093 -17.682551 -12.125407 28.959865
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -14.897925 -136.256228 -105.154506 226.512808
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.789485 -8.239913 -7.549572 0.000000
2 0 1 1 -0.437095 -0.457226 0.020132 0.000000
2 0 0 2 -16.276391 -8.749262 -7.527128 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -1.099129 0.000000 0.000000 -0.000908 -0.000000 -0.000000
2 N 5.550290 0.000000 0.000000 0.000908 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.20 |
----------------------------------------
| WALL | 0.02 | 0.23 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -74.41886270 -5.4D-05 0.00091 0.00091 0.10985 0.19027 41.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 3.51872 0.00091
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=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 42.6
Time prior to 1st pass: 42.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4189434759 -8.41D+01 4.57D-04 2.96D-05 43.4
5.12D-04 4.61D-05
d= 0,ls=0.0,diis 2 -74.4189562659 -1.28D-05 3.26D-05 3.12D-07 44.1
3.98D-05 2.64D-07
d= 0,ls=0.0,diis 3 -74.4189565665 -3.01D-07 4.73D-06 2.79D-08 44.7
3.96D-06 2.51D-08
Total DFT energy = -74.418956566537
One electron energy = -123.405121458822
Coulomb energy = 48.958834545876
Exchange-Corr. energy = -9.658983668866
Nuclear repulsion energy = 9.686314015276
Numeric. integr. density = 15.000002183276
Total iterative time = 2.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505280D+01
MO Center= 2.9D+00, 4.2D-13, -2.5D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560293 2 N s 34 0.457553 2 N s
42 0.030773 2 N s 38 0.027419 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318624D+00
MO Center= -5.5D-01, -1.4D-11, 8.1D-12, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821998 1 Cs s 3 0.571939 1 Cs s
1 -0.514180 1 Cs s 5 0.253286 1 Cs s
4 -0.188925 1 Cs s 27 -0.058146 1 Cs dxx
30 -0.058147 1 Cs dyy 32 -0.058136 1 Cs dzz
15 -0.046170 1 Cs dxx 18 -0.043988 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.028876D+00
MO Center= 2.9D+00, 7.8D-10, -4.6D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.643108 2 N s 42 0.392831 2 N s
34 -0.206629 2 N s 33 -0.130369 2 N s
61 0.034940 2 N dzz 59 0.030835 2 N dyy
5 -0.025648 1 Cs s
Vector 4 Occ=1.000000D+00 E=-7.713251D-01
MO Center= -5.4D-01, 1.7D-11, -1.0D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782175 1 Cs py 8 -0.459966 1 Cs pz
10 0.110075 1 Cs py 11 -0.064731 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.710978D-01
MO Center= -5.4D-01, 1.6D-12, 2.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782397 1 Cs pz 7 0.460096 1 Cs py
11 0.109686 1 Cs pz 10 0.064502 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.693841D-01
MO Center= -5.3D-01, 1.5D-10, -9.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903874 1 Cs px 9 0.129747 1 Cs px
38 -0.032549 2 N s
Vector 7 Occ=1.000000D+00 E=-5.877648D-01
MO Center= 2.9D+00, 1.0D-10, -6.1D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406969 2 N pz 45 0.346867 2 N pz
37 0.275943 2 N pz 40 0.239454 2 N py
44 0.204054 2 N py 36 0.162396 2 N py
Vector 8 Occ=1.000000D+00 E=-5.344545D-01
MO Center= 2.9D+00, 8.7D-10, -5.1D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.452289 2 N px 43 0.417971 2 N px
35 0.308211 2 N px 5 0.125254 1 Cs s
6 0.107451 1 Cs px 4 -0.082480 1 Cs s
2 0.075650 1 Cs s 38 0.050249 2 N s
3 -0.040577 1 Cs s 42 -0.040352 2 N s
Vector 9 Occ=0.000000D+00 E=-3.076430D-01
MO Center= 2.9D+00, 2.2D-09, -1.3D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.368081 2 N py 44 0.363866 2 N py
36 0.238120 2 N py 41 -0.216559 2 N pz
45 -0.214117 2 N pz 37 -0.140066 2 N pz
48 0.109277 2 N py 49 -0.064313 2 N pz
22 0.050854 1 Cs dxy 23 -0.029927 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.735521D-01
MO Center= -6.8D-01, -5.9D-09, 3.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.422783 1 Cs s 5 -0.744768 1 Cs s
3 -0.417329 1 Cs s 2 -0.343397 1 Cs s
27 0.205165 1 Cs dxx 32 0.195110 1 Cs dzz
1 0.192461 1 Cs s 30 0.192985 1 Cs dyy
24 0.107076 1 Cs dyy 26 0.100402 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147679D-01
MO Center= -1.4D+00, 1.1D-07, -6.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.780237 1 Cs px 21 -0.599928 1 Cs dxx
4 0.289714 1 Cs s 42 -0.261969 2 N s
3 -0.242250 1 Cs s 46 0.233462 2 N s
47 -0.219708 2 N px 5 -0.218018 1 Cs s
6 -0.204254 1 Cs px 25 -0.140423 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.136330D-01
MO Center= -5.4D-01, 7.4D-08, -3.7D-08, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.609852 1 Cs dyz 24 0.500536 1 Cs dyy
26 -0.499685 1 Cs dzz 19 0.297044 1 Cs dyz
18 0.244065 1 Cs dyy 20 -0.242881 1 Cs dzz
31 0.241617 1 Cs dyz 30 0.198291 1 Cs dyy
32 -0.198330 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.135751D-01
MO Center= -5.6D-01, -3.5D-08, 1.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.991566 1 Cs dyz 19 0.483055 1 Cs dyz
31 0.391397 1 Cs dyz 26 0.312677 1 Cs dzz
24 -0.292781 1 Cs dyy 20 0.163335 1 Cs dzz
18 -0.131477 1 Cs dyy 32 0.121366 1 Cs dzz
30 -0.117827 1 Cs dyy 12 0.101064 1 Cs px
Vector 14 Occ=0.000000D+00 E=-1.127724D-01
MO Center= 7.8D-01, -1.2D-07, 6.9D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.692085 1 Cs pz 23 0.527712 1 Cs dxz
13 0.408972 1 Cs py 29 0.330850 1 Cs dxz
22 0.312099 1 Cs dxy 17 0.267160 1 Cs dxz
28 0.195447 1 Cs dxy 8 -0.171859 1 Cs pz
16 0.157965 1 Cs dxy 7 -0.101564 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.111132D-01
MO Center= 6.9D-01, -1.3D-07, 7.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.797236 1 Cs dxy 13 0.501518 1 Cs py
23 -0.470130 1 Cs dxz 16 0.387898 1 Cs dxy
28 0.370127 1 Cs dxy 14 -0.297024 1 Cs pz
17 -0.228782 1 Cs dxz 29 -0.218534 1 Cs dxz
7 -0.125167 1 Cs py 44 -0.115002 2 N py
Vector 16 Occ=0.000000D+00 E=-1.103420D-01
MO Center= -1.7D+00, 3.8D-08, -2.3D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.845958 1 Cs dxz 22 0.508852 1 Cs dxy
14 -0.474183 1 Cs pz 17 0.408157 1 Cs dxz
29 0.308469 1 Cs dxz 13 -0.291213 1 Cs py
16 0.245407 1 Cs dxy 28 0.184849 1 Cs dxy
8 0.128758 1 Cs pz 7 0.079005 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.102260D-01
MO Center= -1.6D+00, 4.5D-08, -2.6D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.669449 1 Cs py 22 -0.632542 1 Cs dxy
14 -0.402942 1 Cs pz 23 0.387042 1 Cs dxz
16 -0.299223 1 Cs dxy 28 -0.189377 1 Cs dxy
17 0.183212 1 Cs dxz 7 -0.178514 1 Cs py
29 0.116664 1 Cs dxz 8 0.107488 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.440021D-02
MO Center= 1.3D+00, -2.3D-08, 1.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.034478 1 Cs s 4 -1.313112 1 Cs s
12 0.652800 1 Cs px 21 0.616894 1 Cs dxx
30 -0.566763 1 Cs dyy 32 -0.556674 1 Cs dzz
42 -0.364080 2 N s 24 -0.244428 1 Cs dyy
26 -0.239133 1 Cs dzz 15 0.231343 1 Cs dxx
Vector 19 Occ=0.000000D+00 E=-6.439161D-02
MO Center= -1.3D+00, 1.3D-10, -6.6D-11, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.934154 1 Cs s 4 -15.866737 1 Cs s
3 5.087936 1 Cs s 27 -3.561851 1 Cs dxx
30 -3.465888 1 Cs dyy 32 -3.444765 1 Cs dzz
2 -1.601818 1 Cs s 24 1.359999 1 Cs dyy
26 1.341482 1 Cs dzz 21 1.145388 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.579291D-02
MO Center= -6.2D-01, 6.6D-10, -3.1D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.522543 1 Cs dxz 28 0.901433 1 Cs dxy
23 -0.805748 1 Cs dxz 22 -0.477012 1 Cs dxy
17 -0.384564 1 Cs dxz 16 -0.227648 1 Cs dxy
49 0.067294 2 N pz 14 -0.065302 1 Cs pz
48 0.039883 2 N py 13 -0.038598 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.456211D-02
MO Center= -5.5D-01, 1.1D-08, -6.8D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.523805 1 Cs dxy 29 -0.902161 1 Cs dxz
22 -0.790230 1 Cs dxy 23 0.467883 1 Cs dxz
16 -0.374621 1 Cs dxy 17 0.221826 1 Cs dxz
48 0.083362 2 N py 13 -0.056396 1 Cs py
49 -0.049310 2 N pz 44 -0.048985 2 N py
Vector 22 Occ=0.000000D+00 E=-4.053688D-02
MO Center= -5.4D-01, 3.7D-09, -2.2D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.827341 1 Cs dyz 32 -0.821321 1 Cs dzz
30 0.796733 1 Cs dyy 25 -0.399468 1 Cs dyz
26 0.398149 1 Cs dzz 24 -0.383312 1 Cs dyy
19 -0.206048 1 Cs dyz 20 0.202949 1 Cs dzz
18 -0.199876 1 Cs dyy
Vector 23 Occ=0.000000D+00 E=-4.052281D-02
MO Center= -7.7D-01, 1.0D-08, -6.0D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.237256 1 Cs dyz 32 0.663885 1 Cs dzz
27 -0.655358 1 Cs dxx 25 -0.596756 1 Cs dyz
21 0.368379 1 Cs dxx 26 -0.365476 1 Cs dzz
19 -0.307253 1 Cs dyz 4 0.223637 1 Cs s
15 0.208508 1 Cs dxx 5 -0.154046 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.970417D-02
MO Center= -8.5D-01, 1.8D-08, -1.0D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.951105 1 Cs s 4 -1.638791 1 Cs s
27 -1.220835 1 Cs dxx 31 -1.042943 1 Cs dyz
21 0.590925 1 Cs dxx 25 0.500007 1 Cs dyz
3 0.488602 1 Cs s 32 -0.307950 1 Cs dzz
19 0.259813 1 Cs dyz 30 0.254232 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 3.687227D-03
MO Center= -5.8D-01, 4.8D-10, -2.7D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.954720 1 Cs s 4 75.981048 1 Cs s
3 -30.305058 1 Cs s 27 18.150414 1 Cs dxx
30 18.085292 1 Cs dyy 32 18.078404 1 Cs dzz
2 12.206271 1 Cs s 21 -8.084888 1 Cs dxx
24 -7.993667 1 Cs dyy 26 -7.992123 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.435715D-02
MO Center= 9.7D-01, 1.8D-08, -1.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.929993 1 Cs s 4 -12.218083 1 Cs s
3 3.971447 1 Cs s 30 -3.124490 1 Cs dyy
32 -3.118258 1 Cs dzz 27 -2.924376 1 Cs dxx
46 1.942248 2 N s 47 -1.652741 2 N px
2 -1.631061 1 Cs s 42 -1.310072 2 N s
Vector 27 Occ=0.000000D+00 E= 3.980667D-02
MO Center= 2.5D+00, -1.6D-06, 9.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.349551 2 N py 49 -0.790646 2 N pz
28 -0.785812 1 Cs dxy 44 -0.472035 2 N py
29 0.460418 1 Cs dxz 13 -0.452386 1 Cs py
22 -0.356613 1 Cs dxy 45 0.276737 2 N pz
14 0.265011 1 Cs pz 23 0.208871 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.003759D-02
MO Center= 8.3D-01, 1.6D-06, -9.3D-07, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.248330 1 Cs s 4 -72.716723 1 Cs s
30 -22.099865 1 Cs dyy 32 -22.105029 1 Cs dzz
27 -21.288338 1 Cs dxx 3 19.613159 1 Cs s
2 -7.300221 1 Cs s 21 5.098870 1 Cs dxx
24 4.797455 1 Cs dyy 26 4.798279 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.316086D-02
MO Center= 2.5D+00, 1.4D-09, -9.8D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.336163 2 N pz 48 0.782699 2 N py
29 -0.762702 1 Cs dxz 14 -0.454332 1 Cs pz
28 -0.446737 1 Cs dxy 45 -0.407556 2 N pz
23 -0.367559 1 Cs dxz 13 -0.266163 1 Cs py
44 -0.238543 2 N py 22 -0.215361 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.487113D-02
MO Center= 1.5D+00, 2.2D-08, -1.3D-08, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 96.107906 1 Cs s 4 -76.231587 1 Cs s
27 -22.640292 1 Cs dxx 3 22.480877 1 Cs s
30 -21.847078 1 Cs dyy 32 -21.839989 1 Cs dzz
2 -8.473828 1 Cs s 24 5.632232 1 Cs dyy
26 5.630338 1 Cs dzz 21 5.418806 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.424986D-01
MO Center= -5.6D-01, 2.1D-09, -1.2D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.375463 1 Cs py 7 -0.932591 1 Cs py
11 -0.805336 1 Cs pz 8 0.546032 1 Cs pz
13 -0.493123 1 Cs py 14 0.288754 1 Cs pz
48 -0.158066 2 N py 28 0.118784 1 Cs dxy
49 0.092506 2 N pz 29 -0.069521 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.430600D-01
MO Center= -5.6D-01, 1.1D-09, -6.7D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374570 1 Cs pz 8 -0.932160 1 Cs pz
10 0.804810 1 Cs py 7 -0.545781 1 Cs py
14 -0.484678 1 Cs pz 13 -0.283750 1 Cs py
49 -0.173741 2 N pz 29 0.132466 1 Cs dxz
48 -0.101765 2 N py 28 0.077585 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.035487D-01
MO Center= -3.3D-01, -7.4D-09, 4.3D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.993803 1 Cs s 4 -2.453934 1 Cs s
42 1.431680 2 N s 3 1.185868 1 Cs s
32 -1.128050 1 Cs dzz 30 -1.097073 1 Cs dyy
46 -1.002501 2 N s 9 0.886282 1 Cs px
15 0.707120 1 Cs dxx 20 -0.698287 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.076254D-01
MO Center= -5.4D-01, -1.2D-09, 7.3D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.815022 1 Cs dyy 20 -0.806952 1 Cs dzz
24 -0.735552 1 Cs dyy 26 0.726792 1 Cs dzz
19 0.722056 1 Cs dyz 25 -0.651068 1 Cs dyz
30 0.303774 1 Cs dyy 32 -0.294698 1 Cs dzz
31 0.266433 1 Cs dyz
Vector 35 Occ=0.000000D+00 E= 2.076996D-01
MO Center= -5.4D-01, -1.1D-09, 6.7D-10, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.614744 1 Cs dyz 25 -1.456546 1 Cs dyz
31 0.596511 1 Cs dyz 18 -0.403750 1 Cs dyy
24 0.372619 1 Cs dyy 20 0.313504 1 Cs dzz
26 -0.274290 1 Cs dzz 30 -0.185135 1 Cs dyy
5 0.151667 1 Cs s 42 0.130189 2 N s
Vector 36 Occ=0.000000D+00 E= 2.113397D-01
MO Center= -5.5D-01, 3.0D-09, -1.7D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.538571 1 Cs dxy 22 -1.439881 1 Cs dxy
17 -0.903422 1 Cs dxz 23 0.845472 1 Cs dxz
28 0.457126 1 Cs dxy 29 -0.268433 1 Cs dxz
48 0.166008 2 N py 49 -0.097460 2 N pz
13 -0.049724 1 Cs py 57 0.035532 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.126083D-01
MO Center= -5.4D-01, 2.2D-10, -1.4D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.536491 1 Cs dxz 23 -1.443280 1 Cs dxz
16 0.902201 1 Cs dxy 22 -0.847470 1 Cs dxy
29 0.454027 1 Cs dxz 28 0.266581 1 Cs dxy
49 0.170246 2 N pz 48 0.099983 2 N py
14 -0.048093 1 Cs pz 58 0.037446 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.818580D-01
MO Center= -5.0D-02, -8.2D-10, 4.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.668416 1 Cs s 4 -23.926131 1 Cs s
3 12.574470 1 Cs s 27 -8.734093 1 Cs dxx
30 -8.580402 1 Cs dyy 32 -8.580397 1 Cs dzz
2 -6.488336 1 Cs s 15 -2.682853 1 Cs dxx
18 -2.082668 1 Cs dyy 20 -2.078912 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.037849D-01
MO Center= -6.0D-01, -5.0D-10, 3.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.275750 1 Cs s 4 -23.824071 1 Cs s
3 13.953411 1 Cs s 30 -8.565437 1 Cs dyy
32 -8.564565 1 Cs dzz 27 -8.360712 1 Cs dxx
2 -7.517301 1 Cs s 18 -2.753647 1 Cs dyy
20 -2.750323 1 Cs dzz 15 -2.331151 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.261976D-01
MO Center= 2.7D+00, -1.4D-09, 8.1D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.443456 2 N s 4 3.327670 1 Cs s
46 -3.313489 2 N s 38 -3.230724 2 N s
5 -2.549911 1 Cs s 59 -1.647722 2 N dyy
61 -1.647180 2 N dzz 56 -1.632117 2 N dxx
3 -1.258753 1 Cs s 27 0.958265 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.516995D-01
MO Center= 2.8D+00, -5.2D-10, 3.3D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.491153 2 N pz 44 0.880870 2 N py
49 -0.852079 2 N pz 41 -0.733142 2 N pz
48 -0.503340 2 N py 40 -0.433145 2 N py
29 0.301619 1 Cs dxz 37 -0.224086 2 N pz
28 0.178163 1 Cs dxy 14 0.147599 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.698429D-01
MO Center= 2.8D+00, 1.1D-08, -6.8D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469988 2 N py 45 -0.868449 2 N pz
48 -0.827462 2 N py 40 -0.770528 2 N py
49 0.488861 2 N pz 41 0.455160 2 N pz
28 0.290004 1 Cs dxy 36 -0.227886 2 N py
29 -0.171342 1 Cs dxz 13 0.142443 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.871088D-01
MO Center= 2.9D+00, -1.3D-08, 7.6D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.622510 1 Cs s 4 -2.388141 1 Cs s
43 -1.718195 2 N px 27 -0.959614 1 Cs dxx
39 0.869511 2 N px 3 0.862259 1 Cs s
30 -0.857581 1 Cs dyy 32 -0.857461 1 Cs dzz
47 0.749497 2 N px 42 -0.473132 2 N s
Vector 44 Occ=0.000000D+00 E= 8.565838D-01
MO Center= 2.9D+00, 2.4D-09, -1.4D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.837782 2 N dyz 59 0.754718 2 N dyy
61 -0.754840 2 N dzz 25 -0.028705 1 Cs dyz
24 -0.025862 1 Cs dyy 26 0.025857 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.636034D-01
MO Center= 2.9D+00, 4.7D-09, -2.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.511149 2 N dyz 59 -0.422578 2 N dyy
61 0.416060 2 N dzz 5 -0.120926 1 Cs s
4 0.098239 1 Cs s 3 -0.071520 1 Cs s
42 0.054565 2 N s 25 -0.051329 1 Cs dyz
46 -0.045538 2 N s 56 -0.033494 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.950828D-01
MO Center= 2.9D+00, -4.4D-09, 2.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.492850 2 N dxy 58 -0.879732 2 N dxz
22 0.253095 1 Cs dxy 23 -0.149152 1 Cs dxz
48 -0.131349 2 N py 44 0.124295 2 N py
16 -0.087473 1 Cs dxy 10 0.081025 1 Cs py
49 0.077410 2 N pz 45 -0.073254 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.980935D-01
MO Center= 2.9D+00, -1.9D-09, 1.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.493333 2 N dxz 57 0.880021 2 N dxy
23 0.255898 1 Cs dxz 22 0.150797 1 Cs dxy
49 -0.129628 2 N pz 45 0.118155 2 N pz
17 -0.088422 1 Cs dxz 11 0.081968 1 Cs pz
48 -0.076384 2 N py 44 0.069622 2 N py
Vector 48 Occ=0.000000D+00 E= 9.524503D-01
MO Center= 2.6D+00, 9.1D-11, -5.5D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.277458 1 Cs s 3 3.869535 1 Cs s
4 -3.791129 1 Cs s 2 -1.471420 1 Cs s
30 -1.237100 1 Cs dyy 32 -1.237138 1 Cs dzz
27 -1.168447 1 Cs dxx 56 1.090701 2 N dxx
15 -1.084083 1 Cs dxx 18 -1.054246 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.228500D+00
MO Center= -4.1D-01, -4.2D-11, 3.2D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.224480 1 Cs s 5 22.806682 1 Cs s
4 -14.910843 1 Cs s 2 -10.221037 1 Cs s
15 -6.409407 1 Cs dxx 18 -6.423400 1 Cs dyy
20 -6.423418 1 Cs dzz 27 -5.339986 1 Cs dxx
30 -5.332653 1 Cs dyy 32 -5.332838 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.917240D+00
MO Center= 2.9D+00, 3.4D-10, -2.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.494040 2 N s 56 -2.756845 2 N dxx
59 -2.736726 2 N dyy 61 -2.740618 2 N dzz
46 -1.966365 2 N s 4 1.705645 1 Cs s
38 -1.694043 2 N s 5 -1.395572 1 Cs s
3 -0.780171 1 Cs s 27 0.508336 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.598578D+00
MO Center= 2.9D+00, -2.8D-11, 1.1D-11, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.364413 2 N pz 37 -1.110870 2 N pz
40 0.811905 2 N py 45 -0.802734 2 N pz
36 -0.661108 2 N py 44 -0.477665 2 N py
49 0.340885 2 N pz 48 0.202848 2 N py
29 -0.108557 1 Cs dxz 28 -0.064597 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.619022D+00
MO Center= 2.9D+00, -7.5D-10, 4.4D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.351323 2 N py 36 -1.116758 2 N py
41 -0.804234 2 N pz 44 -0.792597 2 N py
37 0.664557 2 N pz 45 0.471718 2 N pz
48 0.337212 2 N py 49 -0.200689 2 N pz
28 -0.107198 1 Cs dxy 29 0.063799 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.664172D+00
MO Center= 2.9D+00, 4.7D-10, -2.8D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.586413 2 N px 35 -1.296413 2 N px
43 -0.935145 2 N px 5 0.683639 1 Cs s
4 -0.389097 1 Cs s 47 0.350417 2 N px
3 -0.309707 1 Cs s 27 -0.197762 1 Cs dxx
2 0.169160 1 Cs s 30 -0.168649 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.454850D+00
MO Center= 2.9D+00, 8.1D-12, -2.4D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.640213 2 N dyz 60 -0.757700 2 N dyz
55 0.591267 2 N dzz 53 -0.426359 2 N dyy
61 -0.254197 2 N dzz 59 0.216151 2 N dyy
50 -0.148324 2 N dxx 3 -0.106967 1 Cs s
56 0.095883 2 N dxx 42 -0.072266 2 N s
Vector 55 Occ=0.000000D+00 E= 4.463556D+00
MO Center= 2.9D+00, 3.2D-10, -1.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.025165 2 N dyz 53 0.833562 2 N dyy
55 -0.823251 2 N dzz 60 -0.475583 2 N dyz
59 -0.385892 2 N dyy 61 0.383110 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.496929D+00
MO Center= 2.9D+00, -3.3D-10, 1.9D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683522 2 N dxz 51 0.984246 2 N dxy
58 -0.785774 2 N dxz 57 -0.459386 2 N dxy
23 -0.077551 1 Cs dxz 22 -0.045338 1 Cs dxy
49 0.027695 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.521083D+00
MO Center= 2.9D+00, -6.5D-10, 3.8D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683526 2 N dxy 52 -0.984248 2 N dxz
57 -0.786013 2 N dxy 58 0.459534 2 N dxz
22 -0.077732 1 Cs dxy 23 0.045446 1 Cs dxz
48 0.027380 2 N py
Vector 58 Occ=0.000000D+00 E= 4.552730D+00
MO Center= 2.9D+00, 5.6D-10, -3.3D-10, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.119242 2 N dxx 3 0.779713 1 Cs s
53 -0.622174 2 N dyy 56 -0.592251 2 N dxx
55 -0.496867 2 N dzz 2 -0.373879 1 Cs s
4 0.264709 1 Cs s 46 -0.253893 2 N s
42 0.249862 2 N s 59 0.250594 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.224963D+01
MO Center= 2.9D+00, 2.8D-12, -1.7D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.327978 2 N s 42 4.789883 2 N s
50 -3.209402 2 N dxx 53 -3.211975 2 N dyy
55 -3.210368 2 N dzz 56 -2.268965 2 N dxx
59 -2.263023 2 N dyy 61 -2.264111 2 N dzz
34 -1.880991 2 N s 46 -0.896311 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043262D+01
MO Center= -5.4D-01, 3.2D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.673846 1 Cs s 3 5.435643 1 Cs s
4 -3.974273 1 Cs s 1 -1.721331 1 Cs s
15 -1.538065 1 Cs dxx 18 -1.538756 1 Cs dyy
20 -1.538756 1 Cs dzz 2 -1.448924 1 Cs s
27 -1.313441 1 Cs dxx 30 -1.314366 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833353D+01
MO Center= 2.9D+00, 5.1D-13, -2.9D-13, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315101 2 N s 42 5.051287 2 N s
34 -4.253225 2 N s 33 2.598983 2 N s
50 -2.375853 2 N dxx 53 -2.378157 2 N dyy
55 -2.378178 2 N dzz 56 -2.201431 2 N dxx
59 -2.195336 2 N dyy 61 -2.195368 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.503772D+01
MO Center= 2.9D+00, 1.7D-13, -1.1D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560508 2 N s 34 0.458142 2 N s
42 0.028482 2 N s 38 0.025632 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318653D+00
MO Center= -5.5D-01, -3.8D-11, 2.2D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822719 1 Cs s 3 0.570672 1 Cs s
1 -0.514222 1 Cs s 5 0.251054 1 Cs s
4 -0.187412 1 Cs s 27 -0.057631 1 Cs dxx
30 -0.057622 1 Cs dyy 32 -0.057619 1 Cs dzz
15 -0.046029 1 Cs dxx 18 -0.043700 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.498607D-01
MO Center= 2.9D+00, -8.9D-10, 5.2D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.610342 2 N s 42 0.413796 2 N s
34 -0.199813 2 N s 33 -0.128609 2 N s
59 0.033033 2 N dyy 6 0.028893 1 Cs px
46 0.028075 2 N s 2 -0.026974 1 Cs s
56 0.026736 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.713392D-01
MO Center= -5.4D-01, -5.7D-11, 3.3D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.782271 1 Cs py 8 -0.460105 1 Cs pz
10 0.109902 1 Cs py 11 -0.064640 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.710908D-01
MO Center= -5.4D-01, -3.6D-11, 2.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782404 1 Cs pz 7 0.460184 1 Cs py
11 0.109724 1 Cs pz 10 0.064536 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.691024D-01
MO Center= -5.2D-01, -2.2D-10, 1.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.904232 1 Cs px 9 0.128951 1 Cs px
38 -0.041742 2 N s
Vector 7 Occ=1.000000D+00 E=-5.011621D-01
MO Center= 2.8D+00, -5.7D-10, 3.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.436349 2 N px 39 0.430262 2 N px
35 0.297982 2 N px 5 0.135849 1 Cs s
6 0.110054 1 Cs px 2 0.091425 1 Cs s
4 -0.082097 1 Cs s 47 0.059206 2 N px
38 0.054414 2 N s 3 -0.053924 1 Cs s
Vector 8 Occ=0.000000D+00 E=-2.860688D-01
MO Center= 2.9D+00, -4.6D-09, 2.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.373048 2 N py 40 0.342630 2 N py
36 0.224327 2 N py 45 -0.219431 2 N pz
41 -0.201537 2 N pz 48 0.147822 2 N py
37 -0.131955 2 N pz 49 -0.086956 2 N pz
22 0.059117 1 Cs dxy 23 -0.034774 1 Cs dxz
Vector 9 Occ=0.000000D+00 E=-2.425329D-01
MO Center= 2.8D+00, -2.2D-10, 1.4D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360756 2 N pz 41 0.304146 2 N pz
49 0.221131 2 N pz 44 0.212204 2 N py
37 0.206891 2 N pz 40 0.178907 2 N py
48 0.130066 2 N py 36 0.121695 2 N py
23 0.091445 1 Cs dxz 17 0.054205 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.729235D-01
MO Center= -7.0D-01, 9.6D-09, -5.7D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.108964 1 Cs s 5 -0.441451 1 Cs s
2 -0.380348 1 Cs s 3 -0.314999 1 Cs s
1 0.193184 1 Cs s 24 0.146948 1 Cs dyy
26 0.144052 1 Cs dzz 27 0.134974 1 Cs dxx
30 0.127840 1 Cs dyy 32 0.122620 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143268D-01
MO Center= -1.5D+00, -7.8D-08, 4.6D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.703491 1 Cs px 21 -0.536099 1 Cs dxx
46 0.343678 2 N s 25 -0.293256 1 Cs dyz
42 -0.278870 2 N s 24 0.246647 1 Cs dyy
47 -0.234345 2 N px 5 0.216252 1 Cs s
4 -0.201031 1 Cs s 6 -0.197968 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.128988D-01
MO Center= -5.4D-01, 4.5D-08, -2.6D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.606871 1 Cs dyz 24 0.512827 1 Cs dyy
26 -0.508908 1 Cs dzz 19 0.295208 1 Cs dyz
18 0.249159 1 Cs dyy 20 -0.247607 1 Cs dzz
31 0.219561 1 Cs dyz 30 0.185351 1 Cs dyy
32 -0.184546 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.128092D-01
MO Center= -6.3D-01, 2.1D-08, -1.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.977538 1 Cs dyz 19 0.475456 1 Cs dyz
26 0.354587 1 Cs dzz 31 0.350380 1 Cs dyz
24 -0.229761 1 Cs dyy 12 0.204149 1 Cs px
20 0.166181 1 Cs dzz 21 -0.158210 1 Cs dxx
46 0.122556 2 N s 18 -0.117893 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.100134D-01
MO Center= -1.7D+00, -7.3D-10, 4.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.811388 1 Cs dxy 13 -0.526386 1 Cs py
23 -0.477188 1 Cs dxz 16 0.387767 1 Cs dxy
14 0.309489 1 Cs pz 28 0.291438 1 Cs dxy
17 -0.228050 1 Cs dxz 29 -0.171388 1 Cs dxz
7 0.145126 1 Cs py 8 -0.085328 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.093067D-01
MO Center= -1.8D+00, -4.5D-08, 2.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.784975 1 Cs dxz 14 -0.549151 1 Cs pz
22 0.461382 1 Cs dxy 17 0.372963 1 Cs dxz
13 -0.323142 1 Cs py 29 0.288209 1 Cs dxz
16 0.219213 1 Cs dxy 28 0.169394 1 Cs dxy
8 0.154119 1 Cs pz 7 0.090684 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.077006D-01
MO Center= 7.2D-01, 7.1D-08, -4.2D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.655983 1 Cs py 22 0.634599 1 Cs dxy
14 -0.386019 1 Cs pz 23 -0.373008 1 Cs dxz
16 0.312958 1 Cs dxy 28 0.281666 1 Cs dxy
17 -0.183955 1 Cs dxz 7 -0.166256 1 Cs py
29 -0.165571 1 Cs dxz 44 -0.119574 2 N py
Vector 17 Occ=0.000000D+00 E=-1.024189D-01
MO Center= 6.3D-01, 1.3D-08, -7.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.709461 1 Cs dxz 14 0.643967 1 Cs pz
22 0.417353 1 Cs dxy 13 0.378741 1 Cs py
17 0.342754 1 Cs dxz 29 0.243632 1 Cs dxz
16 0.201633 1 Cs dxy 8 -0.161900 1 Cs pz
28 0.143330 1 Cs dxy 45 -0.134952 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.487423D-02
MO Center= 1.4D+00, 3.1D-08, -1.8D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.852592 1 Cs s 4 -2.142772 1 Cs s
32 -0.755112 1 Cs dzz 30 -0.744005 1 Cs dyy
21 0.658636 1 Cs dxx 12 0.575866 1 Cs px
3 0.490862 1 Cs s 42 -0.424962 2 N s
15 0.196036 1 Cs dxx 18 -0.196724 1 Cs dyy
Vector 19 Occ=0.000000D+00 E=-6.219971D-02
MO Center= -1.3D+00, -2.6D-09, 1.5D-09, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.498739 1 Cs s 4 -17.249128 1 Cs s
3 5.580001 1 Cs s 27 -3.858509 1 Cs dxx
32 -3.840972 1 Cs dzz 30 -3.801565 1 Cs dyy
2 -1.796880 1 Cs s 26 1.508624 1 Cs dzz
24 1.483958 1 Cs dyy 21 1.244481 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.290122D-02
MO Center= -4.8D-01, -5.6D-09, 3.2D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.525956 1 Cs dxy 29 -0.897335 1 Cs dxz
22 -0.781360 1 Cs dxy 23 0.459478 1 Cs dxz
16 -0.373305 1 Cs dxy 17 0.219521 1 Cs dxz
48 0.091055 2 N py 44 -0.056348 2 N py
49 -0.053548 2 N pz 13 -0.042615 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.956829D-02
MO Center= -4.4D-01, 3.7D-10, 1.6D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.556774 1 Cs dxz 28 0.915461 1 Cs dxy
23 -0.741065 1 Cs dxz 22 -0.435782 1 Cs dxy
17 -0.360527 1 Cs dxz 16 -0.212008 1 Cs dxy
45 -0.052574 2 N pz 49 0.051990 2 N pz
41 -0.034742 2 N pz 44 -0.030917 2 N py
Vector 22 Occ=0.000000D+00 E=-3.897992D-02
MO Center= -1.0D+00, -3.9D-08, 2.3D-08, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.143965 1 Cs s 4 -1.688628 1 Cs s
27 -1.465431 1 Cs dxx 21 0.719377 1 Cs dxx
31 -0.446550 1 Cs dyz 3 0.424010 1 Cs s
18 -0.223015 1 Cs dyy 15 0.220896 1 Cs dxx
25 0.211525 1 Cs dyz 24 -0.208160 1 Cs dyy
Vector 23 Occ=0.000000D+00 E=-3.677003D-02
MO Center= -5.5D-01, -1.0D-08, -8.8D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.714713 1 Cs s 31 1.585201 1 Cs dyz
4 -1.508220 1 Cs s 25 -0.738806 1 Cs dyz
32 -0.707867 1 Cs dzz 27 -0.528531 1 Cs dxx
3 0.510425 1 Cs s 19 -0.390107 1 Cs dyz
26 0.294975 1 Cs dzz 21 0.225868 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.675268D-02
MO Center= -5.7D-01, -1.7D-09, 8.2D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.566780 1 Cs s 4 -2.258405 1 Cs s
30 -1.218105 1 Cs dyy 27 -0.789153 1 Cs dxx
31 0.777610 1 Cs dyz 3 0.764939 1 Cs s
24 0.515879 1 Cs dyy 32 0.373827 1 Cs dzz
25 -0.362598 1 Cs dyz 21 0.337162 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 4.633929D-03
MO Center= -4.0D-01, 1.5D-09, -8.9D-10, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -81.965312 1 Cs s 4 74.602411 1 Cs s
3 -29.638471 1 Cs s 27 17.891267 1 Cs dxx
30 17.918159 1 Cs dyy 32 17.929028 1 Cs dzz
2 11.935333 1 Cs s 21 -8.039585 1 Cs dxx
24 -7.775850 1 Cs dyy 26 -7.779690 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.070922D-02
MO Center= 9.6D-01, -1.1D-08, 6.7D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.046551 1 Cs s 4 -27.567047 1 Cs s
3 9.781335 1 Cs s 27 -6.904807 1 Cs dxx
30 -6.848311 1 Cs dyy 32 -6.860672 1 Cs dzz
2 -3.934709 1 Cs s 24 2.566016 1 Cs dyy
26 2.569289 1 Cs dzz 46 2.413016 2 N s
Vector 27 Occ=0.000000D+00 E= 3.820660D-02
MO Center= 2.5D+00, 3.9D-07, -2.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.340402 2 N py 28 -0.790077 1 Cs dxy
49 -0.789080 2 N pz 44 -0.481698 2 N py
29 0.465093 1 Cs dxz 13 -0.443928 1 Cs py
22 -0.348535 1 Cs dxy 45 0.283586 2 N pz
14 0.261335 1 Cs pz 23 0.205179 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 3.982263D-02
MO Center= 1.5D+00, -3.7D-07, 2.2D-07, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.372693 1 Cs s 4 -54.037414 1 Cs s
30 -16.951763 1 Cs dyy 32 -16.943626 1 Cs dzz
27 -15.959568 1 Cs dxx 3 13.552570 1 Cs s
2 -4.963877 1 Cs s 21 3.502835 1 Cs dxx
24 3.278941 1 Cs dyy 26 3.276753 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.410553D-02
MO Center= 2.5D+00, -2.5D-09, 1.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.326678 2 N pz 48 0.781021 2 N py
29 -0.742925 1 Cs dxz 45 -0.511623 2 N pz
28 -0.437379 1 Cs dxy 14 -0.431735 1 Cs pz
23 -0.342575 1 Cs dxz 44 -0.301180 2 N py
13 -0.254165 1 Cs py 22 -0.201675 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.160662D-02
MO Center= 7.2D-01, -1.3D-08, 7.5D-09, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 111.154441 1 Cs s 4 -87.773345 1 Cs s
27 -25.999378 1 Cs dxx 3 25.695096 1 Cs s
30 -25.330867 1 Cs dyy 32 -25.336407 1 Cs dzz
2 -9.669456 1 Cs s 24 6.428341 1 Cs dyy
26 6.429278 1 Cs dzz 21 6.377331 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.429986D-01
MO Center= -5.6D-01, -2.9D-09, 1.7D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.374306 1 Cs py 7 -0.931649 1 Cs py
11 -0.808243 1 Cs pz 8 0.547912 1 Cs pz
13 -0.499693 1 Cs py 14 0.293876 1 Cs pz
48 -0.139907 2 N py 28 0.105148 1 Cs dxy
49 0.082280 2 N pz 29 -0.061837 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.439480D-01
MO Center= -5.4D-01, -1.9D-09, 1.1D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374067 1 Cs pz 8 -0.930654 1 Cs pz
10 0.808102 1 Cs py 7 -0.547327 1 Cs py
14 -0.503207 1 Cs pz 13 -0.295939 1 Cs py
49 -0.139339 2 N pz 29 0.095369 1 Cs dxz
48 -0.081948 2 N py 28 0.056089 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.016422D-01
MO Center= -3.4D-01, 7.4D-09, -4.4D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.441075 1 Cs s 4 -4.322501 1 Cs s
3 1.902949 1 Cs s 30 -1.676726 1 Cs dyy
32 -1.661564 1 Cs dzz 42 1.276157 2 N s
27 -1.244911 1 Cs dxx 9 0.959545 1 Cs px
46 -0.921830 2 N s 2 -0.853475 1 Cs s
Vector 34 Occ=0.000000D+00 E= 2.079994D-01
MO Center= -5.4D-01, 1.6D-09, -7.4D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.879849 1 Cs dzz 18 0.853597 1 Cs dyy
26 0.794006 1 Cs dzz 24 -0.772668 1 Cs dyy
19 0.376883 1 Cs dyz 32 -0.361802 1 Cs dzz
25 -0.340681 1 Cs dyz 30 0.285151 1 Cs dyy
5 0.152868 1 Cs s 31 0.140748 1 Cs dyz
Vector 35 Occ=0.000000D+00 E= 2.080171D-01
MO Center= -5.4D-01, 1.9D-09, -1.3D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.731785 1 Cs dyz 25 -1.565435 1 Cs dyz
31 0.646248 1 Cs dyz 5 -0.501302 1 Cs s
4 0.345950 1 Cs s 20 0.230703 1 Cs dzz
26 -0.204573 1 Cs dzz 32 0.195704 1 Cs dzz
18 -0.144568 1 Cs dyy 24 0.134594 1 Cs dyy
Vector 36 Occ=0.000000D+00 E= 2.119932D-01
MO Center= -5.4D-01, -3.3D-09, 2.0D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.535173 1 Cs dxy 22 -1.439214 1 Cs dxy
17 -0.905835 1 Cs dxz 23 0.849217 1 Cs dxz
28 0.461963 1 Cs dxy 29 -0.272588 1 Cs dxz
48 0.159767 2 N py 49 -0.094273 2 N pz
13 -0.045268 1 Cs py 57 0.037641 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.122987D-01
MO Center= -5.4D-01, -3.2D-10, 1.8D-10, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535215 1 Cs dxz 23 -1.440985 1 Cs dxz
16 0.905858 1 Cs dxy 22 -0.850255 1 Cs dxy
29 0.465165 1 Cs dxz 28 0.274467 1 Cs dxy
49 0.158792 2 N pz 48 0.093694 2 N py
14 -0.044072 1 Cs pz 58 0.033051 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.781494D-01
MO Center= -7.8D-02, 4.2D-10, -2.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.352126 1 Cs s 4 -21.893797 1 Cs s
3 11.199504 1 Cs s 27 -7.995725 1 Cs dxx
30 -7.780035 1 Cs dyy 32 -7.779181 1 Cs dzz
2 -5.717876 1 Cs s 15 -2.477810 1 Cs dxx
18 -1.789193 1 Cs dyy 20 -1.788573 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.031602D-01
MO Center= -6.5D-01, 5.8D-10, -3.4D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.432888 1 Cs s 4 -25.714940 1 Cs s
3 15.003603 1 Cs s 30 -9.317779 1 Cs dyy
32 -9.316439 1 Cs dzz 27 -9.099014 1 Cs dxx
2 -8.081784 1 Cs s 18 -2.929640 1 Cs dyy
20 -2.929254 1 Cs dzz 15 -2.566408 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.230836D-01
MO Center= 2.7D+00, 3.5D-09, -2.0D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.626872 2 N s 4 3.668004 1 Cs s
46 -3.427671 2 N s 38 -3.277175 2 N s
5 -3.026472 1 Cs s 59 -1.700654 2 N dyy
61 -1.698768 2 N dzz 56 -1.675279 2 N dxx
3 -1.393684 1 Cs s 27 1.071615 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.722501D-01
MO Center= 2.8D+00, -1.4D-08, 8.0D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.470084 2 N py 45 -0.865151 2 N pz
48 -0.838360 2 N py 40 -0.789859 2 N py
49 0.493385 2 N pz 41 0.464838 2 N pz
28 0.292613 1 Cs dxy 36 -0.224628 2 N py
29 -0.172203 1 Cs dxz 13 0.144051 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.877389D-01
MO Center= 2.8D+00, 1.1D-09, -5.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.470699 2 N pz 44 0.865511 2 N py
49 -0.847452 2 N pz 41 -0.812907 2 N pz
48 -0.498722 2 N py 40 -0.478395 2 N py
29 0.290166 1 Cs dxz 37 -0.217132 2 N pz
28 0.170765 1 Cs dxy 14 0.144181 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.908346D-01
MO Center= 2.9D+00, 1.3D-08, -8.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.686585 1 Cs s 4 -2.431080 1 Cs s
43 -1.710766 2 N px 27 -0.977165 1 Cs dxx
3 0.893127 1 Cs s 39 0.884885 2 N px
30 -0.872207 1 Cs dyy 32 -0.872235 1 Cs dzz
47 0.743177 2 N px 42 -0.516098 2 N s
Vector 44 Occ=0.000000D+00 E= 8.820183D-01
MO Center= 2.9D+00, -8.4D-09, 5.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.491788 2 N dyz 5 0.640565 1 Cs s
59 -0.509330 2 N dyy 4 -0.467323 1 Cs s
3 0.438938 1 Cs s 61 0.321847 2 N dzz
56 0.169964 2 N dxx 2 -0.154476 1 Cs s
32 -0.152713 1 Cs dzz 30 -0.149750 1 Cs dyy
Vector 45 Occ=0.000000D+00 E= 8.859348D-01
MO Center= 2.9D+00, -3.0D-09, 1.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.844625 2 N dyz 59 0.757915 2 N dyy
61 -0.758089 2 N dzz 25 -0.027979 1 Cs dyz
24 -0.025093 1 Cs dyy 26 0.025122 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.956114D-01
MO Center= 2.9D+00, 8.1D-09, -4.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.498498 2 N dxy 58 -0.881363 2 N dxz
22 0.256816 1 Cs dxy 23 -0.151050 1 Cs dxz
48 -0.133626 2 N py 44 0.126084 2 N py
16 -0.088852 1 Cs dxy 10 0.082271 1 Cs py
49 0.078593 2 N pz 45 -0.074157 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.205727D-01
MO Center= 2.9D+00, 2.0D-09, -1.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.500952 2 N dxz 57 0.882805 2 N dxy
23 0.250930 1 Cs dxz 22 0.147588 1 Cs dxy
49 -0.129710 2 N pz 45 0.119954 2 N pz
17 -0.085780 1 Cs dxz 11 0.080373 1 Cs pz
48 -0.076291 2 N py 44 0.070554 2 N py
Vector 48 Occ=0.000000D+00 E= 9.636513D-01
MO Center= 2.6D+00, -3.5D-10, 2.0D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.456636 1 Cs s 3 4.058593 1 Cs s
4 -3.894900 1 Cs s 2 -1.557575 1 Cs s
30 -1.280110 1 Cs dyy 32 -1.279401 1 Cs dzz
27 -1.210842 1 Cs dxx 15 -1.130990 1 Cs dxx
18 -1.102264 1 Cs dyy 20 -1.104678 1 Cs dzz
Vector 49 Occ=0.000000D+00 E= 1.228721D+00
MO Center= -4.0D-01, 3.1D-11, -1.1D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.187155 1 Cs s 5 22.774021 1 Cs s
4 -14.889708 1 Cs s 2 -10.205551 1 Cs s
15 -6.399710 1 Cs dxx 18 -6.413470 1 Cs dyy
20 -6.413384 1 Cs dzz 27 -5.332958 1 Cs dxx
30 -5.324869 1 Cs dyy 32 -5.324788 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.924834D+00
MO Center= 2.9D+00, -3.2D-10, 1.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.415811 2 N s 56 -2.738432 2 N dxx
59 -2.714954 2 N dyy 61 -2.721100 2 N dzz
46 -1.983691 2 N s 4 1.737578 1 Cs s
38 -1.647616 2 N s 5 -1.438786 1 Cs s
3 -0.713070 1 Cs s 27 0.516338 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.638275D+00
MO Center= 2.9D+00, 1.3D-09, -7.7D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.348242 2 N py 36 -1.122364 2 N py
41 -0.793596 2 N pz 44 -0.785494 2 N py
37 0.660642 2 N pz 45 0.462349 2 N pz
48 0.335718 2 N py 49 -0.197608 2 N pz
28 -0.106591 1 Cs dxy 29 0.062741 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.672453D+00
MO Center= 2.9D+00, -1.0D-09, 6.1D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.582649 2 N px 35 -1.297724 2 N px
43 -0.929300 2 N px 5 0.684279 1 Cs s
4 -0.387854 1 Cs s 47 0.348896 2 N px
3 -0.302601 1 Cs s 27 -0.197818 1 Cs dxx
30 -0.168878 1 Cs dyy 32 -0.168873 1 Cs dzz
Vector 53 Occ=0.000000D+00 E= 3.696000D+00
MO Center= 2.9D+00, 1.7D-11, -6.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.339166 2 N pz 37 -1.124957 2 N pz
40 0.788256 2 N py 45 -0.769888 2 N pz
36 -0.662168 2 N py 44 -0.453174 2 N py
49 0.330565 2 N pz 48 0.194577 2 N py
29 -0.104618 1 Cs dxz 28 -0.061581 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.545288D+00
MO Center= 2.9D+00, 5.8D-10, -3.4D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.304522 2 N dyz 53 -0.731895 2 N dyy
50 0.719824 2 N dxx 60 -0.595682 2 N dyz
3 0.502212 1 Cs s 56 -0.381229 2 N dxx
59 0.310653 2 N dyy 2 -0.240680 1 Cs s
4 0.167893 1 Cs s 46 -0.162573 2 N s
Vector 55 Occ=0.000000D+00 E= 4.556178D+00
MO Center= 2.9D+00, 1.1D-10, -1.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.681448 2 N dxy 52 -0.987820 2 N dxz
57 -0.775225 2 N dxy 58 0.455431 2 N dxz
22 -0.076830 1 Cs dxy 23 0.045136 1 Cs dxz
48 0.027556 2 N py
Vector 56 Occ=0.000000D+00 E= 4.566612D+00
MO Center= 2.9D+00, -1.1D-10, 1.2D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.951670 2 N dyz 55 -0.854645 2 N dzz
53 0.845498 2 N dyy 60 -0.433222 2 N dyz
61 0.388906 2 N dzz 59 -0.384999 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.604719D+00
MO Center= 2.9D+00, -6.3D-10, 4.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.090192 2 N dyz 50 -0.874797 2 N dxx
55 0.728687 2 N dzz 3 -0.603667 1 Cs s
60 -0.493213 2 N dyz 56 0.420441 2 N dxx
61 -0.339225 2 N dzz 2 0.289119 1 Cs s
4 -0.192085 1 Cs s 46 0.173713 2 N s
Vector 58 Occ=0.000000D+00 E= 4.612978D+00
MO Center= 2.9D+00, 1.2D-10, -1.6D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.681442 2 N dxz 51 0.987816 2 N dxy
58 -0.771645 2 N dxz 57 -0.453327 2 N dxy
23 -0.076159 1 Cs dxz 22 -0.044741 1 Cs dxy
49 0.027220 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.230307D+01
MO Center= 2.9D+00, -3.6D-12, 2.1D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.320049 2 N s 42 4.792871 2 N s
50 -3.205653 2 N dxx 53 -3.208897 2 N dyy
55 -3.209906 2 N dzz 56 -2.269783 2 N dxx
59 -2.261894 2 N dyy 61 -2.261318 2 N dzz
34 -1.876545 2 N s 46 -0.901056 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043261D+01
MO Center= -5.4D-01, 3.5D-13, 3.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.673876 1 Cs s 3 5.435553 1 Cs s
4 -3.974271 1 Cs s 1 -1.721332 1 Cs s
15 -1.538053 1 Cs dxx 18 -1.538737 1 Cs dyy
20 -1.538737 1 Cs dzz 2 -1.448879 1 Cs s
27 -1.313441 1 Cs dxx 30 -1.314377 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.836651D+01
MO Center= 2.9D+00, -7.1D-13, 4.2D-13, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322548 2 N s 42 5.059333 2 N s
34 -4.255388 2 N s 33 2.598760 2 N s
50 -2.379416 2 N dxx 53 -2.381440 2 N dyy
55 -2.381337 2 N dzz 56 -2.204659 2 N dxx
59 -2.198456 2 N dyy 61 -2.198447 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.954 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.985 1.000 0.986 0.971 0.968 0.991 0.969 0.997 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.809 0.731 0.910 0.985 0.971 0.999 0.974 0.977 0.971
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.988 0.979 0.969 1.000 1.000 0.993 0.994 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.980 1.000 1.000 0.980 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.736 0.999 1.000 1.000 0.737 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.40647696 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 535.899026626083 0.000000000000
0.000000000000 0.000000000000 535.899026626083
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.765918 -17.677062 -12.194119 29.105262
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.044374 -132.419670 -102.134791 219.510087
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.787564 -8.239645 -7.547919 0.000000
2 0 1 1 -0.437133 -0.457313 0.020180 0.000000
2 0 0 2 -16.273395 -8.747921 -7.525474 0.000000
Line search:
step= 1.00 grad=-1.3D-04 hess= 3.8D-05 energy= -74.418957 mode=downhill
new step= 1.73 predicted energy= -74.418977
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cs 55.0000 -0.51505502 0.00000000 0.00000000
2 N 7.0000 2.87050792 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 60.1770650122
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-15.5608928096 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 46.6
Time prior to 1st pass: 46.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4189527952 -8.43D+01 3.25D-04 1.87D-05 47.3
4.03D-04 2.86D-05
d= 0,ls=0.0,diis 2 -74.4189607541 -7.96D-06 2.58D-05 1.92D-07 47.9
3.03D-05 1.53D-07
d= 0,ls=0.0,diis 3 -74.4189609552 -2.01D-07 4.38D-06 1.37D-08 48.5
3.30D-06 1.32D-08
Total DFT energy = -74.418960955219
One electron energy = -123.713015789420
Coulomb energy = 49.107063423746
Exchange-Corr. energy = -9.660164682454
Nuclear repulsion energy = 9.847156092908
Numeric. integr. density = 15.000002908799
Total iterative time = 2.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505503D+01
MO Center= 2.9D+00, 1.2D-12, -7.2D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560293 2 N s 34 0.457551 2 N s
42 0.030797 2 N s 38 0.027418 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318141D+00
MO Center= -5.2D-01, -4.1D-11, 2.4D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821798 1 Cs s 3 0.572093 1 Cs s
1 -0.514139 1 Cs s 5 0.252444 1 Cs s
4 -0.188316 1 Cs s 27 -0.057955 1 Cs dxx
30 -0.057949 1 Cs dyy 32 -0.057937 1 Cs dzz
15 -0.046282 1 Cs dxx 18 -0.043984 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.031392D+00
MO Center= 2.8D+00, 2.2D-09, -1.3D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.642541 2 N s 42 0.393794 2 N s
34 -0.206567 2 N s 33 -0.130333 2 N s
61 0.034678 2 N dzz 59 0.030584 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.709290D-01
MO Center= -5.2D-01, 4.0D-11, -2.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781761 1 Cs py 8 -0.460235 1 Cs pz
10 0.110287 1 Cs py 11 -0.064928 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.706868D-01
MO Center= -5.2D-01, 4.3D-12, -1.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781983 1 Cs pz 7 0.460365 1 Cs py
11 0.109866 1 Cs pz 10 0.064680 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.689646D-01
MO Center= -4.9D-01, 4.9D-10, -2.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903050 1 Cs px 9 0.130040 1 Cs px
38 -0.035806 2 N s
Vector 7 Occ=1.000000D+00 E=-5.901313D-01
MO Center= 2.9D+00, 3.0D-10, -1.8D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406754 2 N pz 45 0.346995 2 N pz
37 0.275827 2 N pz 40 0.239598 2 N py
44 0.204360 2 N py 36 0.162510 2 N py
Vector 8 Occ=1.000000D+00 E=-5.368049D-01
MO Center= 2.8D+00, 2.8D-09, -1.6D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.451940 2 N px 43 0.418927 2 N px
35 0.308150 2 N px 5 0.139140 1 Cs s
6 0.116040 1 Cs px 4 -0.094758 1 Cs s
2 0.078371 1 Cs s 38 0.052256 2 N s
42 -0.044506 2 N s 3 -0.037916 1 Cs s
Vector 9 Occ=0.000000D+00 E=-3.100581D-01
MO Center= 2.8D+00, 5.5D-09, -3.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.367814 2 N py 44 0.364162 2 N py
36 0.238019 2 N py 41 -0.216646 2 N pz
45 -0.214532 2 N pz 37 -0.140165 2 N pz
48 0.107946 2 N py 49 -0.063601 2 N pz
22 0.052600 1 Cs dxy 23 -0.030991 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.733037D-01
MO Center= -6.6D-01, -1.6D-08, 9.4D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.407362 1 Cs s 5 -0.720044 1 Cs s
3 -0.415487 1 Cs s 2 -0.342184 1 Cs s
27 0.199230 1 Cs dxx 1 0.191733 1 Cs s
32 0.189872 1 Cs dzz 30 0.187690 1 Cs dyy
24 0.109038 1 Cs dyy 26 0.101959 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147674D-01
MO Center= -1.4D+00, 3.3D-07, -1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.779144 1 Cs px 21 -0.603124 1 Cs dxx
42 -0.271636 2 N s 4 0.268635 1 Cs s
3 -0.257916 1 Cs s 46 0.255636 2 N s
47 -0.230598 2 N px 6 -0.204686 1 Cs px
5 -0.179640 1 Cs s 25 -0.152308 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.135556D-01
MO Center= -5.1D-01, 1.7D-07, -1.2D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.525525 1 Cs dyy 26 -0.526598 1 Cs dzz
25 0.514251 1 Cs dyz 20 -0.256589 1 Cs dzz
18 0.254716 1 Cs dyy 19 0.250034 1 Cs dyz
30 0.209448 1 Cs dyy 32 -0.209379 1 Cs dzz
31 0.204795 1 Cs dyz
Vector 13 Occ=0.000000D+00 E=-1.134867D-01
MO Center= -5.3D-01, -8.1D-08, 7.0D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.042228 1 Cs dyz 19 0.506868 1 Cs dyz
31 0.413410 1 Cs dyz 26 0.264297 1 Cs dzz
24 -0.243808 1 Cs dyy 20 0.140376 1 Cs dzz
12 0.110648 1 Cs px 18 -0.106611 1 Cs dyy
30 -0.101055 1 Cs dyy 32 0.100400 1 Cs dzz
Vector 14 Occ=0.000000D+00 E=-1.125914D-01
MO Center= 7.5D-01, -3.0D-07, 1.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.725799 1 Cs pz 23 0.462725 1 Cs dxz
13 0.429026 1 Cs py 29 0.309066 1 Cs dxz
22 0.273319 1 Cs dxy 17 0.235717 1 Cs dxz
28 0.182434 1 Cs dxy 8 -0.180572 1 Cs pz
16 0.139214 1 Cs dxy 7 -0.106747 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.107803D-01
MO Center= 8.1D-01, -3.2D-07, 1.9D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.642577 1 Cs py 22 0.629489 1 Cs dxy
14 -0.379576 1 Cs pz 23 -0.372241 1 Cs dxz
28 0.318952 1 Cs dxy 16 0.307519 1 Cs dxy
29 -0.188742 1 Cs dxz 17 -0.181870 1 Cs dxz
7 -0.162544 1 Cs py 44 -0.114703 2 N py
Vector 16 Occ=0.000000D+00 E=-1.101429D-01
MO Center= -1.6D+00, 9.5D-08, -6.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.866032 1 Cs dxz 22 0.560711 1 Cs dxy
17 0.417547 1 Cs dxz 14 -0.410806 1 Cs pz
29 0.328523 1 Cs dxz 13 -0.275134 1 Cs py
16 0.269952 1 Cs dxy 28 0.210786 1 Cs dxy
8 0.112730 1 Cs pz 7 0.075363 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.101005D-01
MO Center= -1.7D+00, 5.9D-08, -2.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.781601 1 Cs dxy 13 -0.527254 1 Cs py
23 -0.515511 1 Cs dxz 16 0.370493 1 Cs dxy
14 0.337465 1 Cs pz 28 0.263764 1 Cs dxy
17 -0.244785 1 Cs dxz 29 -0.176062 1 Cs dxz
7 0.142483 1 Cs py 8 -0.091303 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.362753D-02
MO Center= 1.4D+00, -5.8D-08, 3.4D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.230219 1 Cs s 4 -1.461766 1 Cs s
12 0.646183 1 Cs px 21 0.629559 1 Cs dxx
30 -0.609853 1 Cs dyy 32 -0.599668 1 Cs dzz
42 -0.369627 2 N s 3 0.259395 1 Cs s
24 -0.234158 1 Cs dyy 26 -0.229308 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.402795D-02
MO Center= -1.3D+00, -2.5D-09, 1.5D-09, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.017563 1 Cs s 4 -15.970246 1 Cs s
3 5.141823 1 Cs s 27 -3.606779 1 Cs dxx
30 -3.471143 1 Cs dyy 32 -3.449707 1 Cs dzz
2 -1.624236 1 Cs s 24 1.374713 1 Cs dyy
26 1.355687 1 Cs dzz 21 1.154243 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.578370D-02
MO Center= -5.9D-01, 1.2D-09, -5.6D-10, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.520266 1 Cs dxz 28 0.900341 1 Cs dxy
23 -0.809590 1 Cs dxz 22 -0.479439 1 Cs dxy
17 -0.384997 1 Cs dxz 16 -0.227976 1 Cs dxy
49 0.070340 2 N pz 14 -0.067054 1 Cs pz
48 0.041715 2 N py 13 -0.039647 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.458159D-02
MO Center= -5.2D-01, 2.4D-08, -1.4D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.521218 1 Cs dxy 29 -0.900907 1 Cs dxz
22 -0.794314 1 Cs dxy 23 0.470431 1 Cs dxz
16 -0.374933 1 Cs dxy 17 0.222073 1 Cs dxz
48 0.087413 2 N py 13 -0.058758 1 Cs py
49 -0.051707 2 N pz 44 -0.047085 2 N py
Vector 22 Occ=0.000000D+00 E=-4.051211D-02
MO Center= -5.2D-01, 1.1D-08, -6.1D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.842645 1 Cs dyz 32 -0.811073 1 Cs dzz
30 0.799073 1 Cs dyy 25 -0.407833 1 Cs dyz
26 0.392961 1 Cs dzz 24 -0.386438 1 Cs dyy
19 -0.209929 1 Cs dyz 18 -0.200989 1 Cs dyy
20 0.199950 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-4.033851D-02
MO Center= -6.4D-01, 2.0D-08, -1.2D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.446487 1 Cs dyz 5 -0.890168 1 Cs s
4 0.870745 1 Cs s 32 0.780697 1 Cs dzz
25 -0.698460 1 Cs dyz 26 -0.402431 1 Cs dzz
19 -0.359476 1 Cs dyz 3 -0.355460 1 Cs s
27 -0.273621 1 Cs dxx 21 0.194521 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.929023D-02
MO Center= -1.0D+00, 6.9D-08, -4.1D-08, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.416972 1 Cs s 27 -1.253016 1 Cs dxx
4 -1.102243 1 Cs s 31 -0.706705 1 Cs dyz
21 0.642176 1 Cs dxx 25 0.338694 1 Cs dyz
30 0.335526 1 Cs dyy 3 0.266798 1 Cs s
24 -0.265010 1 Cs dyy 15 0.227240 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 3.806189D-03
MO Center= -5.6D-01, 1.4D-09, -8.2D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -83.010767 1 Cs s 4 75.999725 1 Cs s
3 -30.311656 1 Cs s 27 18.170047 1 Cs dxx
30 18.099483 1 Cs dyy 32 18.092631 1 Cs dzz
2 12.207685 1 Cs s 21 -8.106359 1 Cs dxx
24 -7.992527 1 Cs dyy 26 -7.991009 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.401964D-02
MO Center= 1.0D+00, 5.0D-08, -2.9D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.611314 1 Cs s 4 -15.215489 1 Cs s
3 4.825883 1 Cs s 30 -3.954206 1 Cs dyy
32 -3.947905 1 Cs dzz 27 -3.769753 1 Cs dxx
46 2.041826 2 N s 2 -1.963412 1 Cs s
47 -1.669116 2 N px 42 -1.372112 2 N s
Vector 27 Occ=0.000000D+00 E= 3.959338D-02
MO Center= 2.4D+00, -1.5D-06, 8.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.359358 2 N py 49 -0.797299 2 N pz
28 -0.784355 1 Cs dxy 44 -0.470734 2 N py
13 -0.464348 1 Cs py 29 0.460066 1 Cs dxz
22 -0.379092 1 Cs dxy 45 0.276287 2 N pz
14 0.272327 1 Cs pz 23 0.222294 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.034631D-02
MO Center= 8.2D-01, 1.4D-06, -8.1D-07, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.112811 1 Cs s 4 -72.544418 1 Cs s
30 -22.074379 1 Cs dyy 32 -22.079497 1 Cs dzz
27 -21.265105 1 Cs dxx 3 19.509299 1 Cs s
2 -7.252629 1 Cs s 21 5.079550 1 Cs dxx
24 4.774161 1 Cs dyy 26 4.774927 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.296963D-02
MO Center= 2.5D+00, 4.1D-09, -2.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.345650 2 N pz 48 0.789155 2 N py
29 -0.759771 1 Cs dxz 14 -0.466331 1 Cs pz
28 -0.445548 1 Cs dxy 45 -0.406558 2 N pz
23 -0.391552 1 Cs dxz 13 -0.273505 1 Cs py
44 -0.238232 2 N py 22 -0.229677 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.487073D-02
MO Center= 1.5D+00, 7.1D-08, -4.2D-08, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.584167 1 Cs s 4 -75.826196 1 Cs s
27 -22.519872 1 Cs dxx 3 22.389134 1 Cs s
30 -21.726336 1 Cs dyy 32 -21.719371 1 Cs dzz
2 -8.440068 1 Cs s 24 5.606855 1 Cs dyy
26 5.604957 1 Cs dzz 21 5.401091 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.427953D-01
MO Center= -5.3D-01, 5.3D-09, -3.1D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.376114 1 Cs py 7 -0.932469 1 Cs py
11 -0.806080 1 Cs pz 8 0.546206 1 Cs pz
13 -0.487068 1 Cs py 14 0.285343 1 Cs pz
48 -0.173382 2 N py 28 0.129623 1 Cs dxy
49 0.101511 2 N pz 29 -0.075901 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.434239D-01
MO Center= -5.2D-01, 2.9D-09, -1.8D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.375102 1 Cs pz 8 -0.931871 1 Cs pz
10 0.805483 1 Cs py 7 -0.545857 1 Cs py
14 -0.478131 1 Cs pz 13 -0.280037 1 Cs py
49 -0.190026 2 N pz 29 0.143508 1 Cs dxz
48 -0.111358 2 N py 28 0.084088 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.015931D-01
MO Center= -3.4D-01, -1.4D-08, 8.5D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.406555 1 Cs s 4 -2.721000 1 Cs s
42 1.525624 2 N s 3 1.367967 1 Cs s
32 -1.223526 1 Cs dzz 30 -1.201969 1 Cs dyy
46 -1.021063 2 N s 9 0.842482 1 Cs px
27 -0.741012 1 Cs dxx 20 -0.721323 1 Cs dzz
Vector 34 Occ=0.000000D+00 E= 2.078717D-01
MO Center= -5.1D-01, -3.4D-09, 2.0D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.867737 1 Cs dyz 25 -0.781928 1 Cs dyz
18 0.774520 1 Cs dyy 20 -0.774883 1 Cs dzz
24 -0.697718 1 Cs dyy 26 0.698154 1 Cs dzz
31 0.319982 1 Cs dyz 30 0.285234 1 Cs dyy
32 -0.285922 1 Cs dzz
Vector 35 Occ=0.000000D+00 E= 2.079246D-01
MO Center= -5.1D-01, -3.9D-09, 2.3D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.545502 1 Cs dyz 25 -1.393073 1 Cs dyz
31 0.570492 1 Cs dyz 18 -0.460397 1 Cs dyy
24 0.426494 1 Cs dyy 20 0.405331 1 Cs dzz
26 -0.353674 1 Cs dzz 30 -0.183739 1 Cs dyy
32 0.135719 1 Cs dzz 42 0.095111 2 N s
Vector 36 Occ=0.000000D+00 E= 2.120083D-01
MO Center= -5.2D-01, 1.9D-09, -1.1D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.538725 1 Cs dxy 22 -1.445889 1 Cs dxy
17 -0.905128 1 Cs dxz 23 0.850518 1 Cs dxz
28 0.455733 1 Cs dxy 29 -0.268090 1 Cs dxz
48 0.169307 2 N py 49 -0.099580 2 N pz
13 -0.049542 1 Cs py 57 0.032903 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.133582D-01
MO Center= -5.2D-01, 4.1D-10, -2.5D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.536557 1 Cs dxz 23 -1.449207 1 Cs dxz
16 0.903853 1 Cs dxy 22 -0.852471 1 Cs dxy
29 0.452898 1 Cs dxz 28 0.266396 1 Cs dxy
49 0.172979 2 N pz 48 0.101764 2 N py
14 -0.047682 1 Cs pz 11 -0.036252 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.843943D-01
MO Center= -9.4D-02, -2.6D-09, 1.5D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 41.469274 1 Cs s 4 -27.121689 1 Cs s
3 14.549748 1 Cs s 27 -9.835124 1 Cs dxx
30 -9.712885 1 Cs dyy 32 -9.712669 1 Cs dzz
2 -7.545455 1 Cs s 15 -2.997099 1 Cs dxx
18 -2.474839 1 Cs dyy 20 -2.470380 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.069842D-01
MO Center= -5.2D-01, -1.1D-09, 6.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 30.532037 1 Cs s 4 -20.017840 1 Cs s
3 11.805724 1 Cs s 30 -7.221958 1 Cs dyy
32 -7.221056 1 Cs dzz 27 -6.998885 1 Cs dxx
2 -6.416981 1 Cs s 18 -2.381629 1 Cs dyy
20 -2.378723 1 Cs dzz 15 -1.916303 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.246276D-01
MO Center= 2.7D+00, -4.0D-09, 2.4D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.427964 2 N s 4 3.442796 1 Cs s
46 -3.301451 2 N s 38 -3.227398 2 N s
5 -2.729242 1 Cs s 59 -1.642743 2 N dyy
61 -1.642115 2 N dzz 56 -1.633687 2 N dxx
3 -1.443788 1 Cs s 27 0.993559 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.499440D-01
MO Center= 2.8D+00, -1.5D-09, 9.9D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.492338 2 N pz 44 0.882591 2 N py
49 -0.856762 2 N pz 41 -0.732957 2 N pz
48 -0.506691 2 N py 40 -0.433540 2 N py
29 0.304963 1 Cs dxz 37 -0.223963 2 N pz
28 0.180348 1 Cs dxy 14 0.151514 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.680587D-01
MO Center= 2.8D+00, 2.7D-08, -1.6D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.471130 2 N py 45 -0.870133 2 N pz
48 -0.831949 2 N py 40 -0.770291 2 N py
49 0.492085 2 N pz 41 0.455547 2 N pz
28 0.293238 1 Cs dxy 36 -0.227760 2 N py
29 -0.173453 1 Cs dxz 13 0.146215 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.880799D-01
MO Center= 2.9D+00, -3.1D-08, 1.8D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.093332 1 Cs s 4 -2.069324 1 Cs s
43 -1.721435 2 N px 39 0.868942 2 N px
27 -0.843515 1 Cs dxx 47 0.736413 2 N px
30 -0.729134 1 Cs dyy 32 -0.729004 1 Cs dzz
3 0.536109 1 Cs s 42 -0.520555 2 N s
Vector 44 Occ=0.000000D+00 E= 8.543122D-01
MO Center= 2.9D+00, 6.8D-09, -4.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.836329 2 N dyz 59 0.755158 2 N dyy
61 -0.755271 2 N dzz 25 -0.031297 1 Cs dyz
24 -0.028263 1 Cs dyy 26 0.028257 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.613365D-01
MO Center= 2.9D+00, 1.4D-08, -8.0D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.512064 2 N dyz 59 -0.422390 2 N dyy
61 0.414818 2 N dzz 5 -0.103893 1 Cs s
4 0.086578 1 Cs s 3 -0.061062 1 Cs s
25 -0.056098 1 Cs dyz 42 0.053355 2 N s
46 -0.045762 2 N s 56 -0.031873 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.936496D-01
MO Center= 2.9D+00, -1.3D-08, 7.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.492974 2 N dxy 58 -0.880817 2 N dxz
22 0.261337 1 Cs dxy 23 -0.154186 1 Cs dxz
48 -0.139679 2 N py 44 0.128798 2 N py
10 0.088997 1 Cs py 16 -0.084432 1 Cs dxy
49 0.082412 2 N pz 45 -0.075992 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.967100D-01
MO Center= 2.9D+00, -5.5D-09, 3.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.493483 2 N dxz 57 0.881122 2 N dxy
23 0.264249 1 Cs dxz 22 0.155897 1 Cs dxy
49 -0.137895 2 N pz 45 0.122394 2 N pz
11 0.090022 1 Cs pz 17 -0.085363 1 Cs dxz
48 -0.081351 2 N py 44 0.072206 2 N py
Vector 48 Occ=0.000000D+00 E= 9.549032D-01
MO Center= 2.6D+00, 1.9D-10, -1.2D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.940921 1 Cs s 3 3.691532 1 Cs s
4 -3.568012 1 Cs s 2 -1.369640 1 Cs s
30 -1.157334 1 Cs dyy 32 -1.157365 1 Cs dzz
27 -1.090187 1 Cs dxx 56 1.090007 2 N dxx
15 -1.074339 1 Cs dxx 18 -1.021594 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.229712D+00
MO Center= -3.8D-01, -1.4D-10, 9.1D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.292147 1 Cs s 5 22.875683 1 Cs s
4 -14.948955 1 Cs s 2 -10.258526 1 Cs s
15 -6.418030 1 Cs dxx 18 -6.439323 1 Cs dyy
20 -6.439340 1 Cs dzz 27 -5.357147 1 Cs dxx
30 -5.349047 1 Cs dyy 32 -5.349239 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.915598D+00
MO Center= 2.9D+00, 1.0D-09, -5.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.500282 2 N s 56 -2.757648 2 N dxx
59 -2.738388 2 N dyy 61 -2.742281 2 N dzz
46 -1.969248 2 N s 38 -1.696460 2 N s
4 1.568561 1 Cs s 5 -1.186106 1 Cs s
3 -0.607459 1 Cs s 27 0.456707 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.596712D+00
MO Center= 2.9D+00, -8.4D-11, 3.2D-11, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.364382 2 N pz 37 -1.110607 2 N pz
40 0.812738 2 N py 45 -0.803539 2 N pz
36 -0.661645 2 N py 44 -0.478646 2 N py
49 0.342766 2 N pz 48 0.204181 2 N py
29 -0.109653 1 Cs dxz 28 -0.065318 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.617127D+00
MO Center= 2.9D+00, -2.1D-09, 1.3D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.351300 2 N py 36 -1.116491 2 N py
41 -0.805063 2 N pz 44 -0.793404 2 N py
37 0.665096 2 N pz 45 0.472693 2 N pz
48 0.339084 2 N py 49 -0.202015 2 N pz
28 -0.108288 1 Cs dxy 29 0.064515 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.663623D+00
MO Center= 2.9D+00, 1.3D-09, -7.8D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.587952 2 N px 35 -1.296559 2 N px
43 -0.938478 2 N px 5 0.615728 1 Cs s
4 -0.351086 1 Cs s 47 0.345675 2 N px
3 -0.308453 1 Cs s 27 -0.184325 1 Cs dxx
2 0.175504 1 Cs s 30 -0.151627 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.452623D+00
MO Center= 2.9D+00, 7.1D-12, -6.1D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.642006 2 N dyz 60 -0.758574 2 N dyz
55 0.588737 2 N dzz 53 -0.427833 2 N dyy
61 -0.253473 2 N dzz 59 0.216416 2 N dyy
50 -0.144280 2 N dxx 3 -0.120210 1 Cs s
56 0.093942 2 N dxx 42 -0.071297 2 N s
Vector 55 Occ=0.000000D+00 E= 4.461268D+00
MO Center= 2.9D+00, 9.3D-10, -4.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.023705 2 N dyz 53 0.833881 2 N dyy
55 -0.823855 2 N dzz 60 -0.474938 2 N dyz
59 -0.386096 2 N dyy 61 0.383390 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.495162D+00
MO Center= 2.9D+00, -9.4D-10, 5.6D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.683172 2 N dxz 51 0.985160 2 N dxy
58 -0.786344 2 N dxz 57 -0.460242 2 N dxy
23 -0.080543 1 Cs dxz 22 -0.047141 1 Cs dxy
49 0.029746 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.519307D+00
MO Center= 2.9D+00, -1.9D-09, 1.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.683176 2 N dxy 52 -0.985163 2 N dxz
57 -0.786575 2 N dxy 58 0.460386 2 N dxz
22 -0.080732 1 Cs dxy 23 0.047253 1 Cs dxz
48 0.029422 2 N py
Vector 58 Occ=0.000000D+00 E= 4.553162D+00
MO Center= 2.9D+00, 1.7D-09, -1.0D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.120067 2 N dxx 3 0.895495 1 Cs s
53 -0.621058 2 N dyy 56 -0.594235 2 N dxx
55 -0.499241 2 N dzz 2 -0.430724 1 Cs s
46 -0.269180 2 N s 59 0.252168 2 N dyy
42 0.249717 2 N s 18 -0.239930 1 Cs dyy
Vector 59 Occ=0.000000D+00 E= 1.224832D+01
MO Center= 2.9D+00, 8.7D-12, -5.1D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.327100 2 N s 42 4.793773 2 N s
50 -3.209596 2 N dxx 53 -3.212028 2 N dyy
55 -3.210425 2 N dzz 56 -2.269876 2 N dxx
59 -2.264130 2 N dyy 61 -2.265214 2 N dzz
34 -1.881015 2 N s 46 -0.898413 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043367D+01
MO Center= -5.2D-01, 3.3D-13, 3.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.670872 1 Cs s 3 5.440103 1 Cs s
4 -3.970111 1 Cs s 1 -1.721494 1 Cs s
15 -1.539335 1 Cs dxx 18 -1.540161 1 Cs dyy
20 -1.540161 1 Cs dzz 2 -1.451285 1 Cs s
27 -1.312687 1 Cs dxx 30 -1.313773 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833680D+01
MO Center= 2.9D+00, 1.6D-12, -9.3D-13, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315379 2 N s 42 5.055942 2 N s
34 -4.253794 2 N s 33 2.599104 2 N s
50 -2.376523 2 N dxx 53 -2.378723 2 N dyy
55 -2.378745 2 N dzz 56 -2.202730 2 N dxx
59 -2.196817 2 N dyy 61 -2.196849 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.503997D+01
MO Center= 2.9D+00, 4.8D-13, -3.0D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560508 2 N s 34 0.458141 2 N s
42 0.028505 2 N s 38 0.025631 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318171D+00
MO Center= -5.2D-01, -1.1D-10, 6.7D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822544 1 Cs s 3 0.570758 1 Cs s
1 -0.514179 1 Cs s 5 0.249904 1 Cs s
4 -0.186600 1 Cs s 27 -0.057372 1 Cs dxx
30 -0.057350 1 Cs dyy 32 -0.057347 1 Cs dzz
15 -0.046120 1 Cs dxx 18 -0.043686 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.524464D-01
MO Center= 2.8D+00, -2.5D-09, 1.5D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.609709 2 N s 42 0.414646 2 N s
34 -0.199723 2 N s 33 -0.128553 2 N s
59 0.032763 2 N dyy 6 0.031993 1 Cs px
2 -0.029724 1 Cs s 46 0.027261 2 N s
56 0.026727 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.709432D-01
MO Center= -5.2D-01, -1.7D-10, 9.8D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781870 1 Cs py 8 -0.460327 1 Cs pz
10 0.110130 1 Cs py 11 -0.064839 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.706726D-01
MO Center= -5.2D-01, -1.1D-10, 6.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.782012 1 Cs pz 7 0.460410 1 Cs py
11 0.109941 1 Cs pz 10 0.064728 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.686520D-01
MO Center= -4.9D-01, -7.2D-10, 4.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903429 1 Cs px 9 0.129231 1 Cs px
38 -0.045481 2 N s 42 -0.026342 2 N s
Vector 7 Occ=1.000000D+00 E=-5.035861D-01
MO Center= 2.8D+00, -2.0D-09, 1.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.437298 2 N px 39 0.430161 2 N px
35 0.298040 2 N px 5 0.152534 1 Cs s
6 0.117749 1 Cs px 4 -0.096588 1 Cs s
2 0.093193 1 Cs s 47 0.057217 2 N px
38 0.056273 2 N s 3 -0.048883 1 Cs s
Vector 8 Occ=0.000000D+00 E=-2.884912D-01
MO Center= 2.8D+00, -1.2D-08, 7.2D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.373373 2 N py 40 0.342339 2 N py
36 0.224229 2 N py 45 -0.219871 2 N pz
41 -0.201593 2 N pz 48 0.146339 2 N py
37 -0.132046 2 N pz 49 -0.086181 2 N pz
22 0.061323 1 Cs dxy 16 0.036322 1 Cs dxy
Vector 9 Occ=0.000000D+00 E=-2.449583D-01
MO Center= 2.8D+00, -6.7D-10, 4.1D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.361248 2 N pz 41 0.303866 2 N pz
49 0.219119 2 N pz 44 0.212734 2 N py
37 0.206829 2 N pz 40 0.178945 2 N py
48 0.129029 2 N py 36 0.121796 2 N py
23 0.094090 1 Cs dxz 17 0.056936 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.727382D-01
MO Center= -6.7D-01, 2.7D-08, -1.6D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.094871 1 Cs s 5 -0.429580 1 Cs s
2 -0.377196 1 Cs s 3 -0.316273 1 Cs s
1 0.192538 1 Cs s 24 0.150567 1 Cs dyy
26 0.147569 1 Cs dzz 27 0.132481 1 Cs dxx
30 0.125785 1 Cs dyy 32 0.120384 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143283D-01
MO Center= -1.5D+00, -2.5D-07, 1.5D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.706325 1 Cs px 21 -0.537218 1 Cs dxx
46 0.373001 2 N s 42 -0.293131 2 N s
25 -0.280209 1 Cs dyz 5 0.278483 1 Cs s
4 -0.253203 1 Cs s 47 -0.247990 2 N px
24 0.241100 1 Cs dyy 6 -0.199883 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.128253D-01
MO Center= -5.1D-01, 1.2D-07, -7.3D-08, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.553884 1 Cs dyz 26 -0.527572 1 Cs dzz
24 0.524752 1 Cs dyy 19 0.268819 1 Cs dyz
18 0.254686 1 Cs dyy 20 -0.255745 1 Cs dzz
31 0.200469 1 Cs dyz 30 0.189988 1 Cs dyy
32 -0.190332 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.127357D-01
MO Center= -5.9D-01, 6.5D-08, -3.8D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.012984 1 Cs dyz 19 0.491553 1 Cs dyz
31 0.363148 1 Cs dyz 26 0.325048 1 Cs dzz
24 -0.206047 1 Cs dyy 12 0.195376 1 Cs px
20 0.152006 1 Cs dzz 21 -0.150803 1 Cs dxx
46 0.127237 2 N s 18 -0.105559 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.098397D-01
MO Center= -1.7D+00, -1.3D-08, 7.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.777860 1 Cs dxy 13 -0.560332 1 Cs py
23 -0.458131 1 Cs dxz 16 0.369220 1 Cs dxy
14 0.330018 1 Cs pz 28 0.276578 1 Cs dxy
17 -0.217455 1 Cs dxz 29 -0.162878 1 Cs dxz
7 0.153671 1 Cs py 8 -0.090507 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.090948D-01
MO Center= -1.7D+00, -1.3D-07, 7.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.771342 1 Cs dxz 14 -0.562277 1 Cs pz
22 0.454306 1 Cs dxy 17 0.364114 1 Cs dxz
13 -0.331136 1 Cs py 29 0.283689 1 Cs dxz
16 0.214459 1 Cs dxy 28 0.167107 1 Cs dxy
8 0.157575 1 Cs pz 7 0.092800 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.073865D-01
MO Center= 7.6D-01, 2.4D-07, -1.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.679048 1 Cs dxy 13 0.625800 1 Cs py
23 -0.399984 1 Cs dxz 14 -0.368579 1 Cs pz
16 0.332568 1 Cs dxy 28 0.297382 1 Cs dxy
17 -0.195893 1 Cs dxz 29 -0.175178 1 Cs dxz
7 -0.157954 1 Cs py 44 -0.124941 2 N py
Vector 17 Occ=0.000000D+00 E=-1.018965D-01
MO Center= 6.7D-01, 3.9D-08, -2.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.729146 1 Cs dxz 14 0.631488 1 Cs pz
22 0.429466 1 Cs dxy 13 0.371949 1 Cs py
17 0.349922 1 Cs dxz 29 0.250551 1 Cs dxz
16 0.206105 1 Cs dxy 8 -0.158096 1 Cs pz
28 0.147561 1 Cs dxy 45 -0.139683 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.422560D-02
MO Center= 1.4D+00, 8.4D-08, -5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.065487 1 Cs s 4 -2.322028 1 Cs s
32 -0.802897 1 Cs dzz 30 -0.791451 1 Cs dyy
21 0.677504 1 Cs dxx 12 0.564635 1 Cs px
3 0.528873 1 Cs s 42 -0.433632 2 N s
18 -0.198900 1 Cs dyy 20 -0.196259 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.183280D-02
MO Center= -1.2D+00, -4.2D-09, 2.5D-09, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.648303 1 Cs s 4 -17.404644 1 Cs s
3 5.654927 1 Cs s 27 -3.911566 1 Cs dxx
32 -3.863295 1 Cs dzz 30 -3.822985 1 Cs dyy
2 -1.828537 1 Cs s 26 1.527962 1 Cs dzz
24 1.502738 1 Cs dyy 21 1.258787 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.291606D-02
MO Center= -4.5D-01, -1.5D-08, 8.8D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.522926 1 Cs dxy 29 -0.896967 1 Cs dxz
22 -0.784852 1 Cs dxy 23 0.462253 1 Cs dxz
16 -0.372774 1 Cs dxy 17 0.219552 1 Cs dxz
48 0.096106 2 N py 49 -0.056593 2 N pz
44 -0.054627 2 N py 13 -0.044788 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.959361D-02
MO Center= -4.0D-01, 1.8D-10, 5.8D-10, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.553091 1 Cs dxz 28 0.914719 1 Cs dxy
23 -0.744350 1 Cs dxz 22 -0.438406 1 Cs dxy
17 -0.359786 1 Cs dxz 16 -0.211906 1 Cs dxy
49 0.058499 2 N pz 45 -0.051187 2 N pz
48 0.034468 2 N py 41 -0.033043 2 N pz
Vector 22 Occ=0.000000D+00 E=-3.847657D-02
MO Center= -1.0D+00, -1.2D-07, 6.8D-08, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.520657 1 Cs s 27 -1.309524 1 Cs dxx
4 -1.096922 1 Cs s 21 0.665882 1 Cs dxx
31 -0.558659 1 Cs dyz 30 0.290423 1 Cs dyy
24 -0.278920 1 Cs dyy 25 0.264104 1 Cs dyz
15 0.249175 1 Cs dxx 3 0.195561 1 Cs s
Vector 23 Occ=0.000000D+00 E=-3.661403D-02
MO Center= -5.2D-01, -2.9D-08, 7.3D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.146834 1 Cs dyz 32 -0.797921 1 Cs dzz
30 0.614258 1 Cs dyy 5 0.600320 1 Cs s
25 -0.534783 1 Cs dyz 4 -0.521090 1 Cs s
26 0.356805 1 Cs dzz 24 -0.301674 1 Cs dyy
19 -0.281855 1 Cs dyz 18 -0.206673 1 Cs dyy
Vector 24 Occ=0.000000D+00 E=-3.653614D-02
MO Center= -5.7D-01, -4.5D-09, 1.3D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.112245 1 Cs s 4 -2.708584 1 Cs s
31 1.299882 1 Cs dyz 30 -1.040692 1 Cs dyy
27 -1.021086 1 Cs dxx 3 0.896413 1 Cs s
25 -0.606147 1 Cs dyz 21 0.446311 1 Cs dxx
24 0.409192 1 Cs dyy 2 -0.328784 1 Cs s
Vector 25 Occ=0.000000D+00 E= 4.758699D-03
MO Center= -3.6D-01, 4.0D-09, -2.3D-09, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -81.192885 1 Cs s 4 73.889443 1 Cs s
3 -29.406539 1 Cs s 27 17.727130 1 Cs dxx
30 17.749864 1 Cs dyy 32 17.760644 1 Cs dzz
2 11.842708 1 Cs s 21 -8.008331 1 Cs dxx
24 -7.708587 1 Cs dyy 26 -7.712445 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.977463D-02
MO Center= 1.0D+00, -2.8D-08, 1.6D-08, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.126566 1 Cs s 4 -31.824129 1 Cs s
3 11.105627 1 Cs s 27 -8.047860 1 Cs dxx
30 -7.986768 1 Cs dyy 32 -7.999531 1 Cs dzz
2 -4.449735 1 Cs s 24 2.917759 1 Cs dyy
26 2.921128 1 Cs dzz 46 2.468305 2 N s
Vector 27 Occ=0.000000D+00 E= 3.792006D-02
MO Center= 2.5D+00, 7.4D-07, -4.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.350188 2 N py 49 -0.795897 2 N pz
28 -0.790281 1 Cs dxy 44 -0.480145 2 N py
29 0.465817 1 Cs dxz 13 -0.456208 1 Cs py
22 -0.370082 1 Cs dxy 45 0.283052 2 N pz
14 0.268916 1 Cs pz 23 0.218154 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.041661D-02
MO Center= 1.5D+00, -6.9D-07, 4.0D-07, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 73.138104 1 Cs s 4 -54.562930 1 Cs s
30 -17.131918 1 Cs dyy 32 -17.123681 1 Cs dzz
27 -16.148757 1 Cs dxx 3 13.636516 1 Cs s
2 -4.987253 1 Cs s 21 3.535447 1 Cs dxx
24 3.301674 1 Cs dyy 26 3.299440 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.370694D-02
MO Center= 2.5D+00, -7.7D-09, 4.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.336626 2 N pz 48 0.787925 2 N py
29 -0.744855 1 Cs dxz 45 -0.509757 2 N pz
14 -0.443890 1 Cs pz 28 -0.439110 1 Cs dxy
23 -0.362571 1 Cs dxz 44 -0.300476 2 N py
13 -0.261673 1 Cs py 22 -0.213730 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.180419D-02
MO Center= 7.9D-01, -4.5D-08, 2.7D-08, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 109.647015 1 Cs s 4 -86.573178 1 Cs s
27 -25.657385 1 Cs dxx 3 25.360848 1 Cs s
30 -24.987164 1 Cs dyy 32 -24.992627 1 Cs dzz
2 -9.540421 1 Cs s 24 6.343866 1 Cs dyy
26 6.344769 1 Cs dzz 21 6.295128 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.432618D-01
MO Center= -5.3D-01, -7.8D-09, 4.6D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.374536 1 Cs py 7 -0.931282 1 Cs py
11 -0.809668 1 Cs pz 8 0.548570 1 Cs pz
13 -0.493967 1 Cs py 14 0.290970 1 Cs pz
48 -0.154625 2 N py 28 0.115257 1 Cs dxy
49 0.091084 2 N pz 29 -0.067893 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.442444D-01
MO Center= -5.1D-01, -5.2D-09, 3.1D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374325 1 Cs pz 8 -0.930288 1 Cs pz
10 0.809543 1 Cs py 7 -0.547984 1 Cs py
14 -0.497649 1 Cs pz 13 -0.293140 1 Cs py
49 -0.153720 2 N pz 29 0.105111 1 Cs dxz
48 -0.090546 2 N py 28 0.061915 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 1.996695D-01
MO Center= -3.5D-01, 1.7D-08, -9.9D-09, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.898218 1 Cs s 4 -4.624343 1 Cs s
3 2.116124 1 Cs s 30 -1.785172 1 Cs dyy
32 -1.773701 1 Cs dzz 42 1.361734 2 N s
27 -1.342215 1 Cs dxx 2 -0.968782 1 Cs s
46 -0.929692 2 N s 9 0.906343 1 Cs px
Vector 34 Occ=0.000000D+00 E= 2.082153D-01
MO Center= -5.1D-01, 4.2D-09, -3.1D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.507610 1 Cs dyz 25 -1.361645 1 Cs dyz
31 0.562226 1 Cs dyz 18 0.486200 1 Cs dyy
20 -0.449093 1 Cs dzz 24 -0.437266 1 Cs dyy
26 0.407325 1 Cs dzz 5 -0.231371 1 Cs s
30 0.232122 1 Cs dyy 4 0.159764 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.082227D-01
MO Center= -5.1D-01, 5.3D-09, -2.5D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.933859 1 Cs dyz 25 -0.843444 1 Cs dyz
20 0.787096 1 Cs dzz 18 -0.720601 1 Cs dyy
26 -0.707563 1 Cs dzz 24 0.653923 1 Cs dyy
5 -0.414840 1 Cs s 32 0.384494 1 Cs dzz
31 0.348148 1 Cs dyz 4 0.286587 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.125392D-01
MO Center= -5.2D-01, -3.8D-09, 2.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.535759 1 Cs dxy 22 -1.445035 1 Cs dxy
17 -0.907306 1 Cs dxz 23 0.853710 1 Cs dxz
28 0.460046 1 Cs dxy 29 -0.271793 1 Cs dxz
48 0.163879 2 N py 49 -0.096819 2 N pz
13 -0.045759 1 Cs py 57 0.034959 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.128215D-01
MO Center= -5.2D-01, -7.9D-10, 4.6D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535835 1 Cs dxz 23 -1.446779 1 Cs dxz
16 0.907349 1 Cs dxy 22 -0.854735 1 Cs dxy
29 0.462971 1 Cs dxz 28 0.273513 1 Cs dxy
49 0.163228 2 N pz 48 0.096432 2 N py
14 -0.044779 1 Cs pz 11 -0.033934 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 2.813192D-01
MO Center= -9.1D-02, 1.3D-09, -7.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 38.222811 1 Cs s 4 -25.122302 1 Cs s
3 13.196692 1 Cs s 27 -9.114022 1 Cs dxx
30 -8.929418 1 Cs dyy 32 -8.928396 1 Cs dzz
2 -6.783732 1 Cs s 15 -2.798982 1 Cs dxx
18 -2.183032 1 Cs dyy 20 -2.182368 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.055539D-01
MO Center= -5.9D-01, 1.4D-09, -8.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.604173 1 Cs s 4 -22.488134 1 Cs s
3 13.211547 1 Cs s 30 -8.191377 1 Cs dyy
32 -8.190132 1 Cs dzz 27 -7.948893 1 Cs dxx
2 -7.173556 1 Cs s 18 -2.623897 1 Cs dyy
20 -2.623600 1 Cs dzz 15 -2.216903 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.213358D-01
MO Center= 2.7D+00, 1.0D-08, -6.0D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.615079 2 N s 4 3.824194 1 Cs s
46 -3.422739 2 N s 38 -3.274663 2 N s
5 -3.258368 1 Cs s 59 -1.696511 2 N dyy
61 -1.694779 2 N dzz 56 -1.677074 2 N dxx
3 -1.593869 1 Cs s 27 1.118385 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.704482D-01
MO Center= 2.8D+00, -3.4D-08, 2.0D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.471223 2 N py 45 -0.866823 2 N pz
48 -0.842935 2 N py 40 -0.789599 2 N py
49 0.496651 2 N pz 41 0.465223 2 N pz
28 0.295869 1 Cs dxy 36 -0.224501 2 N py
29 -0.174321 1 Cs dxz 13 0.147809 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.859675D-01
MO Center= 2.8D+00, 3.3D-09, -1.8D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.471894 2 N pz 44 0.867216 2 N py
49 -0.852267 2 N pz 41 -0.812626 2 N pz
48 -0.502137 2 N py 40 -0.478783 2 N py
29 0.293513 1 Cs dxz 37 -0.217007 2 N pz
28 0.172934 1 Cs dxy 14 0.147894 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.917458D-01
MO Center= 2.9D+00, 3.3D-08, -1.9D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.149630 1 Cs s 4 -2.107353 1 Cs s
43 -1.714238 2 N px 39 0.884335 2 N px
27 -0.859468 1 Cs dxx 30 -0.741872 1 Cs dyy
32 -0.741910 1 Cs dzz 47 0.730597 2 N px
42 -0.565788 2 N s 3 0.562739 1 Cs s
Vector 44 Occ=0.000000D+00 E= 8.798854D-01
MO Center= 2.9D+00, -2.5D-08, 1.4D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.495094 2 N dyz 5 0.514863 1 Cs s
59 -0.506208 2 N dyy 4 -0.379910 1 Cs s
3 0.357615 1 Cs s 61 0.325139 2 N dzz
56 0.159023 2 N dxx 46 0.139246 2 N s
9 -0.128987 1 Cs px 32 -0.122767 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.836575D-01
MO Center= 2.9D+00, -8.7D-09, 5.1D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.843360 2 N dyz 59 0.758293 2 N dyy
61 -0.758487 2 N dzz 25 -0.030524 1 Cs dyz
24 -0.027433 1 Cs dyy 26 0.027461 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.941957D-01
MO Center= 2.9D+00, 2.4D-08, -1.4D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.498614 2 N dxy 58 -0.882429 2 N dxz
22 0.265068 1 Cs dxy 23 -0.156080 1 Cs dxz
48 -0.142191 2 N py 44 0.130813 2 N py
10 0.090297 1 Cs py 16 -0.085772 1 Cs dxy
49 0.083725 2 N pz 45 -0.077025 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.191378D-01
MO Center= 2.9D+00, 5.7D-09, -3.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.501098 2 N dxz 57 0.883889 2 N dxy
23 0.259017 1 Cs dxz 22 0.152517 1 Cs dxy
49 -0.138104 2 N pz 45 0.124585 2 N pz
11 0.088217 1 Cs pz 17 -0.082720 1 Cs dxz
48 -0.081320 2 N py 44 0.073361 2 N py
Vector 48 Occ=0.000000D+00 E= 9.658937D-01
MO Center= 2.6D+00, -1.2D-09, 6.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.145609 1 Cs s 3 3.899305 1 Cs s
4 -3.688595 1 Cs s 2 -1.464299 1 Cs s
30 -1.206303 1 Cs dyy 32 -1.205757 1 Cs dzz
27 -1.138355 1 Cs dxx 15 -1.125155 1 Cs dxx
56 1.089805 2 N dxx 18 -1.074291 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.229854D+00
MO Center= -3.6D-01, 9.0D-11, -4.6D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.253949 1 Cs s 5 22.847066 1 Cs s
4 -14.931024 1 Cs s 2 -10.242715 1 Cs s
15 -6.407847 1 Cs dxx 18 -6.429050 1 Cs dyy
20 -6.428958 1 Cs dzz 27 -5.351042 1 Cs dxx
30 -5.342192 1 Cs dyy 32 -5.342107 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.923127D+00
MO Center= 2.9D+00, -9.7D-10, 5.7D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.421852 2 N s 56 -2.739476 2 N dxx
59 -2.716295 2 N dyy 61 -2.722433 2 N dzz
46 -1.988279 2 N s 38 -1.649915 2 N s
4 1.598200 1 Cs s 5 -1.223040 1 Cs s
3 -0.526906 1 Cs s 27 0.463123 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.636356D+00
MO Center= 2.9D+00, 3.6D-09, -2.1D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.348197 2 N py 36 -1.122075 2 N py
41 -0.794470 2 N pz 44 -0.786282 2 N py
37 0.661221 2 N pz 45 0.463338 2 N pz
48 0.337583 2 N py 49 -0.198931 2 N pz
28 -0.107677 1 Cs dxy 29 0.063452 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.671898D+00
MO Center= 2.9D+00, -2.9D-09, 1.7D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.584189 2 N px 35 -1.297877 2 N px
43 -0.932604 2 N px 5 0.618207 1 Cs s
4 -0.351168 1 Cs s 47 0.344170 2 N px
3 -0.300603 1 Cs s 27 -0.184808 1 Cs dxx
2 0.171390 1 Cs s 30 -0.152283 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.694058D+00
MO Center= 2.9D+00, 5.0D-11, -1.8D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.339126 2 N pz 37 -1.124667 2 N pz
40 0.789127 2 N py 45 -0.770674 2 N pz
36 -0.662748 2 N py 44 -0.454151 2 N py
49 0.332419 2 N pz 48 0.195891 2 N py
29 -0.105696 1 Cs dxz 28 -0.062286 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.544070D+00
MO Center= 2.9D+00, 1.5D-09, -9.3D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.329136 2 N dyz 53 -0.728826 2 N dyy
50 0.699865 2 N dxx 60 -0.606847 2 N dyz
3 0.560414 1 Cs s 56 -0.372629 2 N dxx
59 0.310355 2 N dyy 2 -0.269409 1 Cs s
46 -0.168008 2 N s 42 0.159095 2 N s
Vector 55 Occ=0.000000D+00 E= 4.554415D+00
MO Center= 2.9D+00, 7.7D-10, -6.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.681098 2 N dxy 52 -0.988731 2 N dxz
57 -0.775787 2 N dxy 58 0.456277 2 N dxz
22 -0.079788 1 Cs dxy 23 0.046927 1 Cs dxz
48 0.029590 2 N py
Vector 56 Occ=0.000000D+00 E= 4.564290D+00
MO Center= 2.9D+00, -3.1D-10, 3.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.951417 2 N dyz 55 -0.854786 2 N dzz
53 0.845511 2 N dyy 60 -0.433135 2 N dyz
61 0.388993 2 N dzz 59 -0.385033 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.604086D+00
MO Center= 2.9D+00, -2.1D-09, 1.6D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.060295 2 N dyz 50 -0.891262 2 N dxx
55 0.728360 2 N dzz 3 -0.704533 1 Cs s
60 -0.479604 2 N dyz 56 0.430399 2 N dxx
2 0.338602 1 Cs s 61 -0.340190 2 N dzz
18 0.189445 1 Cs dyy 46 0.189206 2 N s
Vector 58 Occ=0.000000D+00 E= 4.611201D+00
MO Center= 2.9D+00, 3.0D-10, -5.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.681091 2 N dxz 51 0.988728 2 N dxy
58 -0.772205 2 N dxz 57 -0.454169 2 N dxy
23 -0.079093 1 Cs dxz 22 -0.046518 1 Cs dxy
49 0.029234 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.230167D+01
MO Center= 2.9D+00, -1.2D-11, 6.8D-12, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.319171 2 N s 42 4.796803 2 N s
50 -3.205836 2 N dxx 53 -3.208960 2 N dyy
55 -3.209968 2 N dzz 56 -2.270724 2 N dxx
59 -2.262997 2 N dyy 61 -2.262422 2 N dzz
34 -1.876573 2 N s 46 -0.903270 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043366D+01
MO Center= -5.2D-01, 3.6D-13, 3.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.670921 1 Cs s 3 5.440002 1 Cs s
4 -3.970120 1 Cs s 1 -1.721494 1 Cs s
15 -1.539319 1 Cs dxx 18 -1.540138 1 Cs dyy
20 -1.540139 1 Cs dzz 2 -1.451235 1 Cs s
27 -1.312690 1 Cs dxx 30 -1.313788 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.836977D+01
MO Center= 2.9D+00, -2.3D-12, 1.4D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322819 2 N s 42 5.063994 2 N s
34 -4.255955 2 N s 33 2.598881 2 N s
50 -2.380082 2 N dxx 53 -2.382005 2 N dyy
55 -2.381902 2 N dzz 56 -2.205962 2 N dxx
59 -2.199935 2 N dyy 61 -2.199925 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.955 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.989 0.999 0.989 0.955 0.998 0.973 0.998 0.996 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.977 0.968 0.995 0.983 0.970 0.999 0.975 0.977 0.972
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.993 0.875 0.870 1.000 1.000 0.992 0.992 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.982 1.000 1.000 0.982 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.718 0.999 1.000 1.000 0.719 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = -0.36348530 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 518.535401525379 0.000000000000
0.000000000000 0.000000000000 518.535401525379
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.705562 -17.672514 -12.244546 29.211498
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.147146 -129.669458 -99.978112 214.500424
2 1 1 0 0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -15.786133 -8.239674 -7.546459 0.000000
2 0 1 1 -0.437255 -0.457477 0.020222 0.000000
2 0 0 2 -16.270971 -8.746952 -7.524019 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.973313 0.000000 0.000000 0.000305 -0.000000 -0.000000
2 N 5.424473 0.000000 0.000000 -0.000305 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.18 |
----------------------------------------
| WALL | 0.02 | 0.23 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -74.41896096 -9.8D-05 0.00031 0.00031 0.07264 0.12582 50.7
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 3.38556 -0.00031
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=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 52.0
Time prior to 1st pass: 52.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4189636898 -8.42D+01 1.92D-04 6.56D-06 52.7
2.43D-04 9.99D-06
d= 0,ls=0.0,diis 2 -74.4189665248 -2.83D-06 1.57D-05 8.28D-08 53.4
1.84D-05 6.24D-08
d= 0,ls=0.0,diis 3 -74.4189666081 -8.33D-08 2.92D-06 1.11D-08 54.0
2.17D-06 7.75D-09
Total DFT energy = -74.418966608056
One electron energy = -123.528705357449
Coulomb energy = 49.018613949747
Exchange-Corr. energy = -9.659530407114
Nuclear repulsion energy = 9.750655206760
Numeric. integr. density = 15.000002700145
Total iterative time = 2.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505360D+01
MO Center= 2.9D+00, 3.4D-12, -2.0D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560292 2 N s 34 0.457552 2 N s
42 0.030783 2 N s 38 0.027419 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318435D+00
MO Center= -5.3D-01, -1.1D-10, 6.4D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821913 1 Cs s 3 0.572023 1 Cs s
1 -0.514164 1 Cs s 5 0.253089 1 Cs s
4 -0.188796 1 Cs s 27 -0.058101 1 Cs dxx
30 -0.058099 1 Cs dyy 32 -0.058088 1 Cs dzz
15 -0.046216 1 Cs dxx 18 -0.043989 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.029843D+00
MO Center= 2.9D+00, 6.3D-09, -3.7D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.642865 2 N s 42 0.393227 2 N s
34 -0.206602 2 N s 33 -0.130354 2 N s
61 0.034833 2 N dzz 59 0.030744 2 N dyy
5 -0.025156 1 Cs s
Vector 4 Occ=1.000000D+00 E=-7.711694D-01
MO Center= -5.3D-01, 1.2D-10, -7.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781653 1 Cs py 8 -0.460684 1 Cs pz
10 0.110107 1 Cs py 11 -0.064894 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.709363D-01
MO Center= -5.3D-01, 1.0D-11, -6.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781876 1 Cs pz 7 0.460815 1 Cs py
11 0.109704 1 Cs pz 10 0.064656 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.692207D-01
MO Center= -5.1D-01, 1.3D-09, -7.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903560 1 Cs px 9 0.129865 1 Cs px
38 -0.033839 2 N s
Vector 7 Occ=1.000000D+00 E=-5.886790D-01
MO Center= 2.9D+00, 8.4D-10, -5.0D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406691 2 N pz 45 0.346771 2 N pz
37 0.275765 2 N pz 40 0.239821 2 N py
44 0.204451 2 N py 36 0.162650 2 N py
Vector 8 Occ=1.000000D+00 E=-5.353607D-01
MO Center= 2.8D+00, 7.2D-09, -4.3D-09, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.452136 2 N px 43 0.418375 2 N px
35 0.308176 2 N px 5 0.130964 1 Cs s
6 0.110834 1 Cs px 4 -0.087488 1 Cs s
2 0.076757 1 Cs s 38 0.051069 2 N s
42 -0.042048 2 N s 3 -0.039554 1 Cs s
Vector 9 Occ=0.000000D+00 E=-3.085788D-01
MO Center= 2.9D+00, 1.6D-08, -9.7D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.367794 2 N py 44 0.363822 2 N py
36 0.237959 2 N py 41 -0.216870 2 N pz
45 -0.214565 2 N pz 37 -0.140283 2 N pz
48 0.108725 2 N py 49 -0.064130 2 N pz
22 0.051551 1 Cs dxy 23 -0.030406 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.734511D-01
MO Center= -6.7D-01, -4.6D-08, 2.7D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.416091 1 Cs s 5 -0.734038 1 Cs s
3 -0.416542 1 Cs s 2 -0.342927 1 Cs s
27 0.202613 1 Cs dxx 1 0.192169 1 Cs s
32 0.192826 1 Cs dzz 30 0.190673 1 Cs dyy
24 0.107860 1 Cs dyy 26 0.101063 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147710D-01
MO Center= -1.4D+00, 8.8D-07, -5.2D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.779766 1 Cs px 21 -0.601184 1 Cs dxx
4 0.281792 1 Cs s 42 -0.265909 2 N s
3 -0.248519 1 Cs s 46 0.242271 2 N s
47 -0.224059 2 N px 6 -0.204385 1 Cs px
5 -0.203315 1 Cs s 25 -0.146398 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.136023D-01
MO Center= -5.3D-01, 5.5D-07, -3.3D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.563589 1 Cs dyz 24 0.513450 1 Cs dyy
26 -0.513357 1 Cs dzz 19 0.274326 1 Cs dyz
18 0.249784 1 Cs dyy 20 -0.249758 1 Cs dzz
31 0.223796 1 Cs dyz 30 0.204158 1 Cs dyy
32 -0.203676 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.135412D-01
MO Center= -5.5D-01, -2.6D-07, 1.5D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.017511 1 Cs dyz 19 0.495366 1 Cs dyz
31 0.402487 1 Cs dyz 26 0.289391 1 Cs dzz
24 -0.269199 1 Cs dyy 20 0.152318 1 Cs dzz
18 -0.119488 1 Cs dyy 32 0.111720 1 Cs dzz
30 -0.109302 1 Cs dyy 12 0.105400 1 Cs px
Vector 14 Occ=0.000000D+00 E=-1.127004D-01
MO Center= 7.7D-01, -8.9D-07, 5.3D-07, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.706505 1 Cs pz 23 0.501629 1 Cs dxz
13 0.417387 1 Cs py 29 0.322279 1 Cs dxz
22 0.295901 1 Cs dxy 17 0.254521 1 Cs dxz
28 0.190096 1 Cs dxy 8 -0.175580 1 Cs pz
16 0.150140 1 Cs dxy 7 -0.103736 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.109744D-01
MO Center= 7.6D-01, -1.0D-06, 5.9D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.743673 1 Cs dxy 13 0.553978 1 Cs py
23 -0.439511 1 Cs dxz 16 0.362156 1 Cs dxy
28 0.354891 1 Cs dxy 14 -0.326823 1 Cs pz
17 -0.214038 1 Cs dxz 29 -0.209776 1 Cs dxz
7 -0.138993 1 Cs py 44 -0.115826 2 N py
Vector 16 Occ=0.000000D+00 E=-1.102660D-01
MO Center= -1.7D+00, 2.9D-07, -1.8D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.856003 1 Cs dxz 22 0.528626 1 Cs dxy
14 -0.448418 1 Cs pz 17 0.412918 1 Cs dxz
29 0.317458 1 Cs dxz 13 -0.285030 1 Cs py
16 0.254801 1 Cs dxy 28 0.194883 1 Cs dxy
8 0.122235 1 Cs pz 7 0.077594 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.101845D-01
MO Center= -1.7D+00, 3.0D-07, -1.7D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.688113 1 Cs dxy 13 -0.623706 1 Cs py
23 -0.434371 1 Cs dxz 14 0.383458 1 Cs pz
16 0.325765 1 Cs dxy 28 0.216259 1 Cs dxy
17 -0.205878 1 Cs dxz 7 0.166933 1 Cs py
29 -0.137935 1 Cs dxz 8 -0.102706 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.408701D-02
MO Center= 1.3D+00, -1.7D-07, 1.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.114041 1 Cs s 4 -1.373261 1 Cs s
12 0.650269 1 Cs px 21 0.621933 1 Cs dxx
30 -0.584265 1 Cs dyy 32 -0.574170 1 Cs dzz
42 -0.366330 2 N s 24 -0.240351 1 Cs dyy
3 0.238345 1 Cs s 26 -0.235255 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.424904D-02
MO Center= -1.3D+00, -3.4D-09, 2.0D-09, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.944635 1 Cs s 4 -15.889494 1 Cs s
3 5.103142 1 Cs s 27 -3.574542 1 Cs dxx
30 -3.462805 1 Cs dyy 32 -3.441643 1 Cs dzz
2 -1.608201 1 Cs s 24 1.364414 1 Cs dyy
26 1.345756 1 Cs dzz 21 1.147243 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.579524D-02
MO Center= -6.1D-01, 4.3D-09, -2.0D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.520810 1 Cs dxz 28 0.902426 1 Cs dxy
23 -0.806860 1 Cs dxz 22 -0.478741 1 Cs dxy
17 -0.384542 1 Cs dxz 16 -0.228142 1 Cs dxy
49 0.068399 2 N pz 14 -0.065938 1 Cs pz
48 0.040633 2 N py 13 -0.039052 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.457217D-02
MO Center= -5.4D-01, 8.0D-08, -4.8D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.521986 1 Cs dxy 29 -0.903102 1 Cs dxz
22 -0.791391 1 Cs dxy 23 0.469622 1 Cs dxz
16 -0.374538 1 Cs dxy 17 0.222277 1 Cs dxz
48 0.084815 2 N py 13 -0.057293 1 Cs py
49 -0.050278 2 N pz 44 -0.048164 2 N py
Vector 22 Occ=0.000000D+00 E=-4.053174D-02
MO Center= -5.3D-01, 2.9D-08, -1.7D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.852383 1 Cs dyz 32 -0.805783 1 Cs dzz
30 0.799433 1 Cs dyy 25 -0.411957 1 Cs dyz
26 0.389819 1 Cs dzz 24 -0.386183 1 Cs dyy
19 -0.212302 1 Cs dyz 18 -0.200375 1 Cs dyy
20 0.199307 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-4.044233D-02
MO Center= -7.1D-01, 7.0D-08, -4.1D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.327172 1 Cs dyz 32 0.737052 1 Cs dzz
25 -0.640371 1 Cs dyz 4 0.528713 1 Cs s
5 -0.498402 1 Cs s 27 -0.487292 1 Cs dxx
26 -0.392799 1 Cs dzz 19 -0.329689 1 Cs dyz
21 0.292898 1 Cs dxx 3 -0.245241 1 Cs s
Vector 24 Occ=0.000000D+00 E=-3.956386D-02
MO Center= -9.1D-01, 1.6D-07, -9.7D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.765207 1 Cs s 4 -1.448481 1 Cs s
27 -1.252974 1 Cs dxx 31 -0.902525 1 Cs dyz
21 0.620424 1 Cs dxx 25 0.432703 1 Cs dyz
3 0.407560 1 Cs s 30 0.284246 1 Cs dyy
18 -0.232646 1 Cs dyy 24 -0.230357 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 3.778723D-03
MO Center= -5.7D-01, 3.8D-09, -2.2D-09, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.793867 1 Cs s 4 75.847272 1 Cs s
3 -30.266379 1 Cs s 27 18.116390 1 Cs dxx
30 18.048666 1 Cs dyy 32 18.041773 1 Cs dzz
2 12.191029 1 Cs s 21 -8.083857 1 Cs dxx
24 -7.983672 1 Cs dyy 26 -7.982133 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.422277D-02
MO Center= 9.9D-01, 1.4D-07, -8.3D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 15.350658 1 Cs s 4 -13.379181 1 Cs s
3 4.304545 1 Cs s 30 -3.444210 1 Cs dyy
32 -3.437982 1 Cs dzz 27 -3.250658 1 Cs dxx
46 1.983147 2 N s 2 -1.760900 1 Cs s
47 -1.659447 2 N px 42 -1.335614 2 N s
Vector 27 Occ=0.000000D+00 E= 3.972511D-02
MO Center= 2.5D+00, -6.6D-06, 3.9D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.352787 2 N py 49 -0.794508 2 N pz
28 -0.784724 1 Cs dxy 44 -0.471324 2 N py
29 0.460914 1 Cs dxz 13 -0.456963 1 Cs py
22 -0.365523 1 Cs dxy 45 0.276995 2 N pz
14 0.268356 1 Cs pz 23 0.214624 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.018637D-02
MO Center= 8.4D-01, 6.3D-06, -3.7D-06, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.141675 1 Cs s 4 -72.619414 1 Cs s
30 -22.076743 1 Cs dyy 32 -22.081882 1 Cs dzz
27 -21.264903 1 Cs dxx 3 19.571079 1 Cs s
2 -7.281624 1 Cs s 21 5.092228 1 Cs dxx
24 4.789075 1 Cs dyy 26 4.789877 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.308464D-02
MO Center= 2.5D+00, 1.1D-08, -7.9D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.339279 2 N pz 48 0.786473 2 N py
29 -0.761090 1 Cs dxz 14 -0.458930 1 Cs pz
28 -0.446907 1 Cs dxy 45 -0.406982 2 N pz
23 -0.377051 1 Cs dxz 13 -0.269525 1 Cs py
44 -0.238809 2 N py 22 -0.221469 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.490172D-02
MO Center= 1.5D+00, 1.8D-07, -1.1D-07, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 96.121344 1 Cs s 4 -76.251013 1 Cs s
27 -22.641609 1 Cs dxx 3 22.499295 1 Cs s
30 -21.849422 1 Cs dyy 32 -21.842414 1 Cs dzz
2 -8.481241 1 Cs s 24 5.636668 1 Cs dyy
26 5.634781 1 Cs dzz 21 5.426835 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.426144D-01
MO Center= -5.5D-01, 1.6D-08, -9.3D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.375160 1 Cs py 7 -0.932174 1 Cs py
11 -0.806553 1 Cs pz 8 0.546733 1 Cs pz
13 -0.490500 1 Cs py 14 0.287719 1 Cs pz
48 -0.164183 2 N py 28 0.123092 1 Cs dxy
49 0.096247 2 N pz 29 -0.072170 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.432013D-01
MO Center= -5.4D-01, 8.5D-09, -5.0D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374223 1 Cs pz 8 -0.931680 1 Cs pz
10 0.805999 1 Cs py 7 -0.546444 1 Cs py
14 -0.481866 1 Cs pz 13 -0.282588 1 Cs py
49 -0.180213 2 N pz 29 0.136822 1 Cs dxz
48 -0.105745 2 N py 28 0.080273 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.027870D-01
MO Center= -3.3D-01, -5.0D-08, 3.0D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.179291 1 Cs s 4 -2.574610 1 Cs s
42 1.471405 2 N s 3 1.265868 1 Cs s
32 -1.170666 1 Cs dzz 30 -1.144348 1 Cs dyy
46 -1.011641 2 N s 9 0.869499 1 Cs px
20 -0.707852 1 Cs dzz 15 0.698294 1 Cs dxx
Vector 34 Occ=0.000000D+00 E= 2.077221D-01
MO Center= -5.3D-01, -9.7D-09, 5.7D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.804629 1 Cs dyy 20 -0.799951 1 Cs dzz
19 0.760347 1 Cs dyz 24 -0.725834 1 Cs dyy
26 0.720402 1 Cs dzz 25 -0.685422 1 Cs dyz
30 0.298432 1 Cs dyy 32 -0.293398 1 Cs dzz
31 0.280483 1 Cs dyz
Vector 35 Occ=0.000000D+00 E= 2.077864D-01
MO Center= -5.3D-01, -1.0D-08, 5.9D-09, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.599133 1 Cs dyz 25 -1.442045 1 Cs dyz
31 0.590556 1 Cs dyz 18 -0.415244 1 Cs dyy
24 0.384231 1 Cs dyy 20 0.341746 1 Cs dzz
26 -0.298289 1 Cs dzz 30 -0.179034 1 Cs dyy
42 0.113263 2 N s 5 0.104693 1 Cs s
Vector 36 Occ=0.000000D+00 E= 2.116065D-01
MO Center= -5.4D-01, 1.5D-08, -8.9D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.537540 1 Cs dxy 22 -1.441222 1 Cs dxy
17 -0.905959 1 Cs dxz 23 0.849204 1 Cs dxz
28 0.456223 1 Cs dxy 29 -0.268836 1 Cs dxz
48 0.167210 2 N py 49 -0.098509 2 N pz
13 -0.049664 1 Cs py 57 0.034513 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.129077D-01
MO Center= -5.3D-01, 1.5D-09, -9.3D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535426 1 Cs dxz 23 -1.444590 1 Cs dxz
16 0.904713 1 Cs dxy 22 -0.851192 1 Cs dxy
29 0.453227 1 Cs dxz 28 0.267036 1 Cs dxy
49 0.171225 2 N pz 48 0.100906 2 N py
14 -0.047935 1 Cs pz 58 0.036451 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.829644D-01
MO Center= -6.6D-02, -6.8D-09, 4.0D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 38.724790 1 Cs s 4 -25.298786 1 Cs s
3 13.414286 1 Cs s 27 -9.206313 1 Cs dxx
30 -9.065064 1 Cs dyy 32 -9.064974 1 Cs dzz
2 -6.935817 1 Cs s 15 -2.817215 1 Cs dxx
18 -2.248160 1 Cs dyy 20 -2.244131 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.049611D-01
MO Center= -5.7D-01, -3.7D-09, 2.2D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.067942 1 Cs s 4 -22.365135 1 Cs s
3 13.132623 1 Cs s 30 -8.048984 1 Cs dyy
32 -8.048100 1 Cs dzz 27 -7.836312 1 Cs dxx
2 -7.096757 1 Cs s 18 -2.612147 1 Cs dyy
20 -2.608990 1 Cs dzz 15 -2.170882 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.255587D-01
MO Center= 2.7D+00, -1.1D-08, 6.6D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.437146 2 N s 4 3.376931 1 Cs s
46 -3.308757 2 N s 38 -3.229365 2 N s
5 -2.626374 1 Cs s 59 -1.645732 2 N dyy
61 -1.645155 2 N dzz 56 -1.632681 2 N dxx
3 -1.334200 1 Cs s 27 0.973489 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.510185D-01
MO Center= 2.8D+00, -4.2D-09, 2.7D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.490984 2 N pz 44 0.882658 2 N py
49 -0.853588 2 N pz 41 -0.732764 2 N pz
48 -0.505312 2 N py 40 -0.433849 2 N py
29 0.302863 1 Cs dxz 37 -0.223940 2 N pz
28 0.179282 1 Cs dxy 14 0.149101 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.691573D-01
MO Center= 2.8D+00, 8.5D-08, -5.0D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469810 2 N py 45 -0.870204 2 N pz
48 -0.828906 2 N py 40 -0.770113 2 N py
49 0.490763 2 N pz 41 0.455891 2 N pz
28 0.291207 1 Cs dxy 36 -0.227737 2 N py
29 -0.172421 1 Cs dxz 13 0.143889 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.874842D-01
MO Center= 2.9D+00, -9.6D-08, 5.7D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.406832 1 Cs s 4 -2.258420 1 Cs s
43 -1.719276 2 N px 27 -0.912351 1 Cs dxx
39 0.869281 2 N px 30 -0.805213 1 Cs dyy
32 -0.805090 1 Cs dzz 47 0.743880 2 N px
3 0.731801 1 Cs s 42 -0.494555 2 N s
Vector 44 Occ=0.000000D+00 E= 8.556892D-01
MO Center= 2.9D+00, 1.9D-08, -1.1D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.834871 2 N dyz 59 0.755540 2 N dyy
61 -0.755658 2 N dzz 25 -0.029656 1 Cs dyz
24 -0.026841 1 Cs dyy 26 0.026835 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.627109D-01
MO Center= 2.9D+00, 3.8D-08, -2.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.512808 2 N dyz 59 -0.421338 2 N dyy
61 0.414396 2 N dzz 5 -0.114285 1 Cs s
4 0.093707 1 Cs s 3 -0.067542 1 Cs s
42 0.054093 2 N s 25 -0.053272 1 Cs dyz
46 -0.045642 2 N s 56 -0.032854 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.945271D-01
MO Center= 2.9D+00, -3.5D-08, 2.1D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.492209 2 N dxy 58 -0.881339 2 N dxz
22 0.256361 1 Cs dxy 23 -0.151417 1 Cs dxz
48 -0.134594 2 N py 44 0.126039 2 N py
16 -0.086345 1 Cs dxy 10 0.084154 1 Cs py
49 0.079500 2 N pz 45 -0.074448 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.975581D-01
MO Center= 2.9D+00, -1.5D-08, 9.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.492702 2 N dxz 57 0.881635 2 N dxy
23 0.259207 1 Cs dxz 22 0.153092 1 Cs dxy
49 -0.132849 2 N pz 45 0.119799 2 N pz
17 -0.087287 1 Cs dxz 11 0.085129 1 Cs pz
48 -0.078459 2 N py 44 0.070751 2 N py
Vector 48 Occ=0.000000D+00 E= 9.533748D-01
MO Center= 2.6D+00, 6.5D-10, -3.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.154218 1 Cs s 3 3.809638 1 Cs s
4 -3.710153 1 Cs s 2 -1.435431 1 Cs s
30 -1.207811 1 Cs dyy 32 -1.207847 1 Cs dzz
27 -1.139758 1 Cs dxx 56 1.090517 2 N dxx
15 -1.082858 1 Cs dxx 18 -1.044102 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.229075D+00
MO Center= -3.9D-01, -3.8D-10, 2.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.251134 1 Cs s 5 22.837371 1 Cs s
4 -14.929054 1 Cs s 2 -10.235861 1 Cs s
15 -6.412662 1 Cs dxx 18 -6.429463 1 Cs dyy
20 -6.429482 1 Cs dzz 27 -5.347565 1 Cs dxx
30 -5.339864 1 Cs dyy 32 -5.340051 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.916596D+00
MO Center= 2.9D+00, 2.7D-09, -1.6D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.496378 2 N s 56 -2.757138 2 N dxx
59 -2.737352 2 N dyy 61 -2.741235 2 N dzz
46 -1.967539 2 N s 38 -1.694946 2 N s
4 1.652331 1 Cs s 5 -1.313941 1 Cs s
3 -0.712175 1 Cs s 27 0.488192 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.597881D+00
MO Center= 2.9D+00, -2.3D-10, 8.8D-11, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.363822 2 N pz 37 -1.110298 2 N pz
40 0.813204 2 N py 45 -0.802718 2 N pz
36 -0.662111 2 N py 44 -0.478628 2 N py
49 0.341500 2 N pz 48 0.203627 2 N py
29 -0.108962 1 Cs dxz 28 -0.064970 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.618318D+00
MO Center= 2.9D+00, -5.9D-09, 3.5D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.350741 2 N py 36 -1.116182 2 N py
41 -0.805521 2 N pz 44 -0.792587 2 N py
37 0.665566 2 N pz 45 0.472671 2 N pz
48 0.337825 2 N py 49 -0.201462 2 N pz
28 -0.107601 1 Cs dxy 29 0.064169 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.663977D+00
MO Center= 2.9D+00, 3.7D-09, -2.2D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.586991 2 N px 35 -1.296472 2 N px
43 -0.936388 2 N px 5 0.652947 1 Cs s
4 -0.371478 1 Cs s 47 0.348462 2 N px
3 -0.311457 1 Cs s 27 -0.191588 1 Cs dxx
2 0.172717 1 Cs s 30 -0.161019 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.454008D+00
MO Center= 2.9D+00, 4.5D-11, -1.8D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.642980 2 N dyz 60 -0.758993 2 N dyz
55 0.588597 2 N dzz 53 -0.425301 2 N dyy
61 -0.253136 2 N dzz 59 0.215497 2 N dyy
50 -0.146700 2 N dxx 3 -0.112516 1 Cs s
56 0.095107 2 N dxx 42 -0.071902 2 N s
Vector 55 Occ=0.000000D+00 E= 4.462678D+00
MO Center= 2.9D+00, 2.6D-09, -1.3D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.021260 2 N dyz 53 0.834666 2 N dyy
55 -0.824567 2 N dzz 60 -0.473783 2 N dyz
59 -0.386433 2 N dyy 61 0.383708 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.496271D+00
MO Center= 2.9D+00, -2.6D-09, 1.5D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.682615 2 N dxz 51 0.985922 2 N dxy
58 -0.785638 2 N dxz 57 -0.460337 2 N dxy
23 -0.078733 1 Cs dxz 22 -0.046133 1 Cs dxy
49 0.028494 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.520421D+00
MO Center= 2.9D+00, -5.3D-09, 3.1D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.682619 2 N dxy 52 -0.985924 2 N dxz
57 -0.785873 2 N dxy 58 0.460484 2 N dxz
22 -0.078918 1 Cs dxy 23 0.046243 1 Cs dxz
48 0.028176 2 N py
Vector 58 Occ=0.000000D+00 E= 4.552951D+00
MO Center= 2.9D+00, 4.6D-09, -2.7D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.119578 2 N dxx 3 0.827160 1 Cs s
53 -0.621557 2 N dyy 56 -0.593075 2 N dxx
55 -0.497983 2 N dzz 2 -0.397116 1 Cs s
46 -0.260024 2 N s 42 0.249999 2 N s
59 0.251101 2 N dyy 54 0.232331 2 N dyz
Vector 59 Occ=0.000000D+00 E= 1.224914D+01
MO Center= 2.9D+00, 2.3D-11, -1.4D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.327644 2 N s 42 4.791391 2 N s
50 -3.209477 2 N dxx 53 -3.211995 2 N dyy
55 -3.210394 2 N dzz 56 -2.269319 2 N dxx
59 -2.263451 2 N dyy 61 -2.264534 2 N dzz
34 -1.881003 2 N s 46 -0.897169 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043304D+01
MO Center= -5.3D-01, 3.5D-13, 3.0D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.672391 1 Cs s 3 5.437353 1 Cs s
4 -3.972447 1 Cs s 1 -1.721398 1 Cs s
15 -1.538567 1 Cs dxx 18 -1.539305 1 Cs dyy
20 -1.539306 1 Cs dzz 2 -1.449832 1 Cs s
27 -1.313078 1 Cs dxx 30 -1.314064 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833483D+01
MO Center= 2.9D+00, 4.3D-12, -2.4D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315205 2 N s 42 5.053077 2 N s
34 -4.253442 2 N s 33 2.599030 2 N s
50 -2.376108 2 N dxx 53 -2.378373 2 N dyy
55 -2.378395 2 N dzz 56 -2.201928 2 N dxx
59 -2.195901 2 N dyy 61 -2.195933 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.503854D+01
MO Center= 2.9D+00, 1.4D-12, -8.7D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560508 2 N s 34 0.458142 2 N s
42 0.028492 2 N s 38 0.025632 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318464D+00
MO Center= -5.3D-01, -3.1D-10, 1.8D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822641 1 Cs s 3 0.570733 1 Cs s
1 -0.514205 1 Cs s 5 0.250715 1 Cs s
4 -0.187188 1 Cs s 27 -0.057554 1 Cs dxx
30 -0.057540 1 Cs dyy 32 -0.057538 1 Cs dzz
15 -0.046069 1 Cs dxx 18 -0.043698 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.508640D-01
MO Center= 2.9D+00, -7.2D-09, 4.2D-09, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.610079 2 N s 42 0.414154 2 N s
34 -0.199777 2 N s 33 -0.128586 2 N s
59 0.032907 2 N dyy 6 0.030126 1 Cs px
2 -0.028065 1 Cs s 46 0.027752 2 N s
56 0.026731 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.711830D-01
MO Center= -5.3D-01, -4.6D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781749 1 Cs py 8 -0.460808 1 Cs pz
10 0.109941 1 Cs py 11 -0.064806 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.709258D-01
MO Center= -5.3D-01, -3.0D-10, 1.8D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781886 1 Cs pz 7 0.460889 1 Cs py
11 0.109760 1 Cs pz 10 0.064699 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.689259D-01
MO Center= -5.1D-01, -1.9D-09, 1.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903920 1 Cs px 9 0.129066 1 Cs px
38 -0.043221 2 N s
Vector 7 Occ=1.000000D+00 E=-5.021259D-01
MO Center= 2.8D+00, -5.0D-09, 3.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.436727 2 N px 39 0.430230 2 N px
35 0.298009 2 N px 5 0.142487 1 Cs s
6 0.113077 1 Cs px 2 0.092123 1 Cs s
4 -0.087823 1 Cs s 47 0.058373 2 N px
38 0.055154 2 N s 3 -0.051941 1 Cs s
Vector 8 Occ=0.000000D+00 E=-2.870119D-01
MO Center= 2.9D+00, -3.6D-08, 2.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.373006 2 N py 40 0.342338 2 N py
36 0.224172 2 N py 45 -0.219894 2 N pz
41 -0.201813 2 N pz 48 0.147203 2 N py
37 -0.132157 2 N pz 49 -0.086784 2 N pz
22 0.060012 1 Cs dxy 23 -0.035380 1 Cs dxz
Vector 9 Occ=0.000000D+00 E=-2.434793D-01
MO Center= 2.8D+00, -1.8D-09, 1.1D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360782 2 N pz 41 0.303868 2 N pz
49 0.220270 2 N pz 44 0.212692 2 N py
37 0.206756 2 N pz 40 0.179141 2 N py
48 0.129848 2 N py 36 0.121886 2 N py
23 0.092535 1 Cs dxz 17 0.055284 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.728459D-01
MO Center= -6.9D-01, 7.6D-08, -4.5D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.102972 1 Cs s 5 -0.436793 1 Cs s
2 -0.379169 1 Cs s 3 -0.315311 1 Cs s
1 0.192939 1 Cs s 24 0.148543 1 Cs dyy
26 0.145615 1 Cs dzz 27 0.133994 1 Cs dxx
30 0.127050 1 Cs dyy 32 0.121751 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143196D-01
MO Center= -1.5D+00, -6.5D-07, 3.8D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.704101 1 Cs px 21 -0.536159 1 Cs dxx
46 0.355321 2 N s 25 -0.290094 1 Cs dyz
42 -0.284606 2 N s 24 0.244997 1 Cs dyy
5 0.240630 1 Cs s 47 -0.239712 2 N px
4 -0.222230 1 Cs s 6 -0.198629 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.128666D-01
MO Center= -5.3D-01, 3.5D-07, -2.0D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.580909 1 Cs dyz 24 0.518915 1 Cs dyy
26 -0.518285 1 Cs dzz 19 0.282324 1 Cs dyz
18 0.252058 1 Cs dyy 20 -0.251757 1 Cs dzz
31 0.210097 1 Cs dyz 30 0.187641 1 Cs dyy
32 -0.187476 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.127754D-01
MO Center= -6.2D-01, 1.7D-07, -1.0D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.994556 1 Cs dyz 19 0.483283 1 Cs dyz
31 0.356223 1 Cs dyz 26 0.340556 1 Cs dzz
24 -0.217249 1 Cs dyy 12 0.201989 1 Cs px
20 0.159400 1 Cs dzz 21 -0.156364 1 Cs dxx
46 0.125294 2 N s 18 -0.111507 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.099401D-01
MO Center= -1.7D+00, -1.5D-08, 8.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.798601 1 Cs dxy 13 -0.538586 1 Cs py
23 -0.471615 1 Cs dxz 16 0.380649 1 Cs dxy
14 0.318088 1 Cs pz 28 0.285768 1 Cs dxy
17 -0.224792 1 Cs dxz 29 -0.168805 1 Cs dxz
7 0.148179 1 Cs py 8 -0.087515 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.092155D-01
MO Center= -1.7D+00, -3.6D-07, 2.1D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.779610 1 Cs dxz 14 -0.553188 1 Cs pz
22 0.460416 1 Cs dxy 17 0.369467 1 Cs dxz
13 -0.326732 1 Cs py 29 0.286474 1 Cs dxz
16 0.218197 1 Cs dxy 28 0.169132 1 Cs dxy
8 0.155192 1 Cs pz 7 0.091660 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.075715D-01
MO Center= 7.4D-01, 6.1D-07, -3.6D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.651032 1 Cs dxy 13 0.644716 1 Cs py
23 -0.383815 1 Cs dxz 14 -0.380151 1 Cs pz
16 0.320164 1 Cs dxy 28 0.287167 1 Cs dxy
17 -0.188744 1 Cs dxz 29 -0.169233 1 Cs dxz
7 -0.163207 1 Cs py 44 -0.121677 2 N py
Vector 17 Occ=0.000000D+00 E=-1.021945D-01
MO Center= 6.4D-01, 1.1D-07, -6.3D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.716332 1 Cs dxz 14 0.639304 1 Cs pz
22 0.422320 1 Cs dxy 13 0.376923 1 Cs py
17 0.345139 1 Cs dxz 29 0.245429 1 Cs dxz
16 0.203489 1 Cs dxy 8 -0.160559 1 Cs pz
28 0.144768 1 Cs dxy 45 -0.136795 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.460979D-02
MO Center= 1.4D+00, 2.4D-07, -1.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.937359 1 Cs s 4 -2.214845 1 Cs s
32 -0.774123 1 Cs dzz 30 -0.762868 1 Cs dyy
21 0.666318 1 Cs dxx 12 0.571431 1 Cs px
3 0.506247 1 Cs s 42 -0.428790 2 N s
18 -0.197621 1 Cs dyy 20 -0.194867 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.204182D-02
MO Center= -1.2D+00, -1.6D-08, 9.4D-09, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.542789 1 Cs s 4 -17.298291 1 Cs s
3 5.605307 1 Cs s 27 -3.875759 1 Cs dxx
32 -3.846656 1 Cs dzz 30 -3.806683 1 Cs dyy
2 -1.807650 1 Cs s 26 1.515461 1 Cs dzz
24 1.490454 1 Cs dyy 21 1.248884 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.289726D-02
MO Center= -4.7D-01, -4.4D-08, 2.5D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.524154 1 Cs dxy 29 -0.898352 1 Cs dxz
22 -0.782277 1 Cs dxy 23 0.461087 1 Cs dxz
16 -0.372871 1 Cs dxy 17 0.219774 1 Cs dxz
48 0.092975 2 N py 44 -0.055640 2 N py
49 -0.054816 2 N pz 13 -0.043362 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.955754D-02
MO Center= -4.2D-01, 2.2D-09, 1.5D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.554669 1 Cs dxz 28 0.916355 1 Cs dxy
23 -0.741833 1 Cs dxz 22 -0.437242 1 Cs dxy
17 -0.359979 1 Cs dxz 16 -0.212178 1 Cs dxy
49 0.054581 2 N pz 45 -0.052057 2 N pz
41 -0.034088 2 N pz 48 0.032152 2 N py
Vector 22 Occ=0.000000D+00 E=-3.877676D-02
MO Center= -1.0D+00, -3.2D-07, 1.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.904830 1 Cs s 4 -1.460882 1 Cs s
27 -1.406243 1 Cs dxx 21 0.699100 1 Cs dxx
31 -0.490123 1 Cs dyz 3 0.335459 1 Cs s
24 -0.235748 1 Cs dyy 15 0.232129 1 Cs dxx
25 0.231966 1 Cs dyz 18 -0.212643 1 Cs dyy
Vector 23 Occ=0.000000D+00 E=-3.669104D-02
MO Center= -5.3D-01, -7.7D-08, 3.3D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.018126 1 Cs dyz 32 -0.802594 1 Cs dzz
30 0.709288 1 Cs dyy 25 -0.474451 1 Cs dyz
26 0.367261 1 Cs dzz 24 -0.337400 1 Cs dyy
5 0.293439 1 Cs s 4 -0.255999 1 Cs s
19 -0.250354 1 Cs dyz 18 -0.201692 1 Cs dyy
Vector 24 Occ=0.000000D+00 E=-3.664036D-02
MO Center= -5.8D-01, -1.7D-08, 2.3D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.131129 1 Cs s 4 -2.742881 1 Cs s
31 1.428341 1 Cs dyz 30 -0.996229 1 Cs dyy
27 -0.986043 1 Cs dxx 3 0.920267 1 Cs s
25 -0.665729 1 Cs dyz 21 0.424244 1 Cs dxx
24 0.395910 1 Cs dyy 19 -0.351486 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.738733D-03
MO Center= -3.8D-01, 1.2D-08, -6.8D-09, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -81.511479 1 Cs s 4 74.203242 1 Cs s
3 -29.510845 1 Cs s 27 17.792404 1 Cs dxx
30 17.817647 1 Cs dyy 32 17.828400 1 Cs dzz
2 11.884850 1 Cs s 21 -8.019687 1 Cs dxx
24 -7.740721 1 Cs dyy 26 -7.744537 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.033453D-02
MO Center= 9.8D-01, -8.5D-08, 5.0D-08, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.113658 1 Cs s 4 -29.306539 1 Cs s
3 10.328040 1 Cs s 27 -7.368652 1 Cs dxx
30 -7.311116 1 Cs dyy 32 -7.323720 1 Cs dzz
2 -4.147662 1 Cs s 24 2.711576 1 Cs dyy
26 2.714914 1 Cs dzz 46 2.434144 2 N s
Vector 27 Occ=0.000000D+00 E= 3.810015D-02
MO Center= 2.5D+00, 2.6D-06, -1.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.343819 2 N py 28 -0.789868 1 Cs dxy
49 -0.792650 2 N pz 44 -0.480938 2 N py
29 0.465913 1 Cs dxz 13 -0.448736 1 Cs py
22 -0.357105 1 Cs dxy 45 0.283689 2 N pz
14 0.264689 1 Cs pz 23 0.210634 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.008999D-02
MO Center= 1.5D+00, -2.4D-06, 1.4D-06, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.531945 1 Cs s 4 -54.137423 1 Cs s
30 -16.989889 1 Cs dyy 32 -16.981693 1 Cs dzz
27 -16.000139 1 Cs dxx 3 13.556559 1 Cs s
2 -4.962173 1 Cs s 21 3.509748 1 Cs dxx
24 3.281393 1 Cs dyy 26 3.279184 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.396717D-02
MO Center= 2.5D+00, -2.1D-08, 1.2D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.330162 2 N pz 48 0.784612 2 N py
29 -0.743523 1 Cs dxz 45 -0.510709 2 N pz
14 -0.436517 1 Cs pz 28 -0.438568 1 Cs dxy
23 -0.350503 1 Cs dxz 44 -0.301240 2 N py
13 -0.257483 1 Cs py 22 -0.206752 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.172591D-02
MO Center= 7.4D-01, -1.1D-07, 6.5D-08, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 110.763380 1 Cs s 4 -87.466561 1 Cs s
27 -25.909219 1 Cs dxx 3 25.613774 1 Cs s
30 -25.241571 1 Cs dyy 32 -25.247120 1 Cs dzz
2 -9.637713 1 Cs s 24 6.408606 1 Cs dyy
26 6.409538 1 Cs dzz 21 6.358951 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.431040D-01
MO Center= -5.5D-01, -2.3D-08, 1.3D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.373557 1 Cs py 7 -0.930941 1 Cs py
11 -0.810199 1 Cs pz 8 0.549120 1 Cs pz
13 -0.497124 1 Cs py 14 0.293234 1 Cs pz
48 -0.145758 2 N py 28 0.109093 1 Cs dxy
49 0.085969 2 N pz 29 -0.064330 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.440703D-01
MO Center= -5.3D-01, -1.5D-08, 8.8D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.373328 1 Cs pz 8 -0.929941 1 Cs pz
10 0.810063 1 Cs py 7 -0.548530 1 Cs py
14 -0.500734 1 Cs pz 13 -0.295357 1 Cs py
49 -0.145030 2 N pz 29 0.099114 1 Cs dxz
48 -0.085554 2 N py 28 0.058482 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.008708D-01
MO Center= -3.5D-01, 5.4D-08, -3.2D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.653860 1 Cs s 4 -4.464298 1 Cs s
3 1.998853 1 Cs s 30 -1.727015 1 Cs dyy
32 -1.713564 1 Cs dzz 42 1.312040 2 N s
27 -1.290663 1 Cs dxx 9 0.938764 1 Cs px
46 -0.926329 2 N s 2 -0.904616 1 Cs s
Vector 34 Occ=0.000000D+00 E= 2.080864D-01
MO Center= -5.3D-01, 1.2D-08, -6.3D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.855579 1 Cs dzz 18 0.838448 1 Cs dyy
26 0.772203 1 Cs dzz 24 -0.758338 1 Cs dyy
19 0.527377 1 Cs dyz 25 -0.476568 1 Cs dyz
32 -0.341717 1 Cs dzz 30 0.290359 1 Cs dyy
31 0.196855 1 Cs dyz 5 0.102760 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.080996D-01
MO Center= -5.3D-01, 1.5D-08, -9.8D-09, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.692530 1 Cs dyz 25 -1.529476 1 Cs dyz
31 0.631465 1 Cs dyz 5 -0.494857 1 Cs s
4 0.341731 1 Cs s 20 0.304303 1 Cs dzz
26 -0.271070 1 Cs dzz 18 -0.221902 1 Cs dyy
32 0.221869 1 Cs dzz 24 0.204355 1 Cs dyy
Vector 36 Occ=0.000000D+00 E= 2.122069D-01
MO Center= -5.3D-01, -2.0D-08, 1.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.533891 1 Cs dxy 22 -1.440061 1 Cs dxy
17 -0.909003 1 Cs dxz 23 0.853400 1 Cs dxz
28 0.460704 1 Cs dxy 29 -0.273028 1 Cs dxz
48 0.161279 2 N py 49 -0.095575 2 N pz
13 -0.045483 1 Cs py 57 0.036588 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.125040D-01
MO Center= -5.3D-01, -2.4D-09, 1.4D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533946 1 Cs dxz 23 -1.441820 1 Cs dxz
16 0.909032 1 Cs dxy 22 -0.854436 1 Cs dxy
29 0.463813 1 Cs dxz 28 0.274851 1 Cs dxy
49 0.160416 2 N pz 48 0.095065 2 N py
14 -0.044361 1 Cs pz 58 0.031982 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.794980D-01
MO Center= -8.1D-02, 3.4D-09, -2.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.342419 1 Cs s 4 -23.217788 1 Cs s
3 12.011505 1 Cs s 27 -8.453175 1 Cs dxx
30 -8.249282 1 Cs dyy 32 -8.248353 1 Cs dzz
2 -6.149346 1 Cs s 15 -2.608668 1 Cs dxx
18 -1.948351 1 Cs dyy 20 -1.947706 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.040243D-01
MO Center= -6.3D-01, 4.4D-09, -2.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 37.650712 1 Cs s 4 -24.526291 1 Cs s
3 14.344540 1 Cs s 30 -8.902104 1 Cs dyy
32 -8.900801 1 Cs dzz 27 -8.673603 1 Cs dxx
2 -7.747997 1 Cs s 18 -2.817710 1 Cs dyy
20 -2.817363 1 Cs dzz 15 -2.436716 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.223667D-01
MO Center= 2.7D+00, 2.8D-08, -1.7D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.622079 2 N s 4 3.735717 1 Cs s
46 -3.425819 2 N s 38 -3.276146 2 N s
5 -3.126764 1 Cs s 59 -1.699002 2 N dyy
61 -1.697178 2 N dzz 56 -1.675942 2 N dxx
3 -1.476224 1 Cs s 27 1.092068 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.715541D-01
MO Center= 2.8D+00, -1.0D-07, 6.0D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469883 2 N py 45 -0.866950 2 N pz
48 -0.839829 2 N py 40 -0.789414 2 N py
49 0.495345 2 N pz 41 0.465606 2 N pz
28 0.293818 1 Cs dxy 36 -0.224476 2 N py
29 -0.173296 1 Cs dxz 13 0.145489 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.870563D-01
MO Center= 2.8D+00, 9.1D-09, -4.8D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.470520 2 N pz 44 0.867323 2 N py
49 -0.849020 2 N pz 41 -0.812442 2 N pz
48 -0.500751 2 N py 40 -0.479181 2 N py
29 0.291417 1 Cs dxz 37 -0.216984 2 N pz
28 0.171879 1 Cs dxy 14 0.145605 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.911729D-01
MO Center= 2.9D+00, 1.0D-07, -6.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.467055 1 Cs s 4 -2.298928 1 Cs s
43 -1.711933 2 N px 27 -0.929110 1 Cs dxx
39 0.884647 2 N px 30 -0.818905 1 Cs dyy
32 -0.818938 1 Cs dzz 3 0.760690 1 Cs s
47 0.737737 2 N px 42 -0.538738 2 N s
Vector 44 Occ=0.000000D+00 E= 8.811792D-01
MO Center= 2.9D+00, -6.8D-08, 4.0D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.494412 2 N dyz 5 0.591071 1 Cs s
59 -0.506894 2 N dyy 4 -0.432983 1 Cs s
3 0.407643 1 Cs s 61 0.322049 2 N dzz
56 0.165622 2 N dxx 32 -0.140909 1 Cs dzz
2 -0.139895 1 Cs s 46 0.139690 2 N s
Vector 45 Occ=0.000000D+00 E= 8.850379D-01
MO Center= 2.9D+00, -2.4D-08, 1.4D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.841772 2 N dyz 59 0.758720 2 N dyy
61 -0.758902 2 N dzz 25 -0.028912 1 Cs dyz
24 -0.026047 1 Cs dyy 26 0.026075 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.950642D-01
MO Center= 2.9D+00, 6.6D-08, -3.9D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.497862 2 N dxy 58 -0.882948 2 N dxz
22 0.260081 1 Cs dxy 23 -0.153310 1 Cs dxz
48 -0.136962 2 N py 44 0.127911 2 N py
16 -0.087706 1 Cs dxy 10 0.085420 1 Cs py
49 0.080735 2 N pz 45 -0.075399 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.200179D-01
MO Center= 2.9D+00, 1.6D-08, -9.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.500326 2 N dxz 57 0.884399 2 N dxy
23 0.254130 1 Cs dxz 22 0.149803 1 Cs dxy
49 -0.132983 2 N pz 45 0.121753 2 N pz
17 -0.084641 1 Cs dxz 11 0.083451 1 Cs pz
48 -0.078390 2 N py 44 0.071771 2 N py
Vector 48 Occ=0.000000D+00 E= 9.644908D-01
MO Center= 2.6D+00, -3.0D-09, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.344095 1 Cs s 3 4.006520 1 Cs s
4 -3.820946 1 Cs s 2 -1.525139 1 Cs s
30 -1.253322 1 Cs dyy 32 -1.252682 1 Cs dzz
27 -1.184575 1 Cs dxx 15 -1.131417 1 Cs dxx
18 -1.094080 1 Cs dyy 20 -1.096499 1 Cs dzz
Vector 49 Occ=0.000000D+00 E= 1.229269D+00
MO Center= -3.8D-01, 2.3D-10, -1.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.213250 1 Cs s 5 22.805841 1 Cs s
4 -14.908787 1 Cs s 2 -10.220167 1 Cs s
15 -6.402730 1 Cs dxx 18 -6.419355 1 Cs dyy
20 -6.419266 1 Cs dzz 27 -5.340799 1 Cs dxx
30 -5.332342 1 Cs dyy 32 -5.332259 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.924159D+00
MO Center= 2.9D+00, -2.6D-09, 1.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.418077 2 N s 56 -2.738828 2 N dxx
59 -2.715453 2 N dyy 61 -2.721579 2 N dzz
46 -1.985559 2 N s 4 1.683447 1 Cs s
38 -1.648471 2 N s 5 -1.354731 1 Cs s
3 -0.639570 1 Cs s 27 0.495577 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.637557D+00
MO Center= 2.9D+00, 1.0D-08, -6.0D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.347608 2 N py 36 -1.121740 2 N py
41 -0.794985 2 N pz 44 -0.785453 2 N py
37 0.661741 2 N pz 45 0.463352 2 N pz
48 0.336319 2 N py 49 -0.198401 2 N pz
28 -0.106989 1 Cs dxy 29 0.063115 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.672235D+00
MO Center= 2.9D+00, -8.2D-09, 4.8D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.583230 2 N px 35 -1.297784 2 N px
43 -0.930532 2 N px 5 0.654315 1 Cs s
4 -0.370761 1 Cs s 47 0.346947 2 N px
3 -0.304032 1 Cs s 27 -0.191814 1 Cs dxx
2 0.168824 1 Cs s 30 -0.161417 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.695271D+00
MO Center= 2.9D+00, 1.4D-10, -5.2D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.338539 2 N pz 37 -1.124331 2 N pz
40 0.789637 2 N py 45 -0.769855 2 N pz
36 -0.663270 2 N py 44 -0.454160 2 N py
49 0.331164 2 N pz 48 0.195363 2 N py
29 -0.105014 1 Cs dxz 28 -0.061951 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.544851D+00
MO Center= 2.9D+00, 4.5D-09, -2.7D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.315705 2 N dyz 53 -0.729681 2 N dyy
50 0.711806 2 N dxx 60 -0.600754 2 N dyz
3 0.526686 1 Cs s 56 -0.377801 2 N dxx
59 0.310058 2 N dyy 2 -0.252721 1 Cs s
46 -0.164819 2 N s 42 0.160604 2 N s
Vector 55 Occ=0.000000D+00 E= 4.555518D+00
MO Center= 2.9D+00, 1.3D-09, -1.2D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.680543 2 N dxy 52 -0.989485 2 N dxz
57 -0.775094 2 N dxy 58 0.456368 2 N dxz
22 -0.077999 1 Cs dxy 23 0.045925 1 Cs dxz
48 0.028348 2 N py
Vector 56 Occ=0.000000D+00 E= 4.565722D+00
MO Center= 2.9D+00, -8.7D-10, 9.9D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.948937 2 N dyz 55 -0.855434 2 N dzz
53 0.846241 2 N dyy 60 -0.431986 2 N dyz
61 0.389271 2 N dzz 59 -0.385346 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.604501D+00
MO Center= 2.9D+00, -5.4D-09, 4.0D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.079086 2 N dyz 50 -0.881503 2 N dxx
55 0.727765 2 N dzz 3 -0.644590 1 Cs s
60 -0.488151 2 N dyz 56 0.424506 2 N dxx
61 -0.339204 2 N dzz 2 0.309151 1 Cs s
46 0.179901 2 N s 18 0.175538 1 Cs dyy
Vector 58 Occ=0.000000D+00 E= 4.612309D+00
MO Center= 2.9D+00, 8.9D-10, -1.4D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.680536 2 N dxz 51 0.989481 2 N dxy
58 -0.771515 2 N dxz 57 -0.454259 2 N dxy
23 -0.077318 1 Cs dxz 22 -0.045524 1 Cs dxy
49 0.028004 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.230254D+01
MO Center= 2.9D+00, -3.0D-11, 1.8D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.319713 2 N s 42 4.794402 2 N s
50 -3.205724 2 N dxx 53 -3.208924 2 N dyy
55 -3.209931 2 N dzz 56 -2.270150 2 N dxx
59 -2.262319 2 N dyy 61 -2.261745 2 N dzz
34 -1.876558 2 N s 46 -0.901962 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043303D+01
MO Center= -5.3D-01, 4.3D-13, 2.8D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.672425 1 Cs s 3 5.437257 1 Cs s
4 -3.972446 1 Cs s 1 -1.721398 1 Cs s
15 -1.538553 1 Cs dxx 18 -1.539285 1 Cs dyy
20 -1.539285 1 Cs dzz 2 -1.449785 1 Cs s
27 -1.313079 1 Cs dxx 30 -1.314076 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.836779D+01
MO Center= 2.9D+00, -6.0D-12, 3.5D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322649 2 N s 42 5.061126 2 N s
34 -4.255605 2 N s 33 2.598806 2 N s
50 -2.379669 2 N dxx 53 -2.381656 2 N dyy
55 -2.381553 2 N dzz 56 -2.205158 2 N dxx
59 -2.199020 2 N dyy 61 -2.199011 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.954 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.987 1.000 0.987 0.965 0.988 0.985 0.989 0.997 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.994 0.949 0.959 0.984 0.971 0.999 0.974 0.977 0.971
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.990 0.990 0.982 1.000 1.000 0.992 0.993 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.981 1.000 1.000 0.981 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.728 0.999 1.000 1.000 0.730 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = -0.38910893 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 528.849937283934 0.000000000000
0.000000000000 0.000000000000 528.849937283934
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.741731 -17.675290 -12.214621 29.148180
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.086246 -131.302870 -101.258759 217.475383
2 1 1 0 0.000000 -0.000001 0.000001 0.000000
2 1 0 1 -0.000000 0.000001 -0.000001 0.000000
2 0 2 0 -15.787714 -8.240432 -7.547281 0.000000
2 0 1 1 -0.437575 -0.457789 0.020215 0.000000
2 0 0 2 -16.271818 -8.746918 -7.524901 0.000000
Line search:
step= 1.00 grad=-1.9D-05 hess= 1.4D-05 energy= -74.418967 mode=downhill
new step= 0.71 predicted energy= -74.418968
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cs 55.0000 -0.52689388 0.00000000 0.00000000
2 N 7.0000 2.88234678 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 59.7591255590
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-16.6347588416 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 55.9
Time prior to 1st pass: 55.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4189674276 -8.42D+01 5.55D-05 5.59D-07 56.7
6.92D-05 8.49D-07
d= 0,ls=0.0,diis 2 -74.4189676748 -2.47D-07 4.89D-06 1.17D-08 57.3
5.47D-06 6.03D-09
Total DFT energy = -74.418967674771
One electron energy = -123.582406025681
Coulomb energy = 49.044385196477
Exchange-Corr. energy = -9.659712846131
Nuclear repulsion energy = 9.778766000565
Numeric. integr. density = 15.000002835209
Total iterative time = 1.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505400D+01
MO Center= 2.9D+00, 6.9D-12, -4.1D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560292 2 N s 34 0.457551 2 N s
42 0.030787 2 N s 38 0.027419 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318354D+00
MO Center= -5.3D-01, -2.3D-10, 1.3D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821884 1 Cs s 3 0.572032 1 Cs s
1 -0.514157 1 Cs s 5 0.252871 1 Cs s
4 -0.188632 1 Cs s 27 -0.058052 1 Cs dxx
30 -0.058049 1 Cs dyy 32 -0.058037 1 Cs dzz
15 -0.046232 1 Cs dxx 18 -0.043986 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.030290D+00
MO Center= 2.9D+00, 1.3D-08, -7.5D-09, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.642777 2 N s 42 0.393381 2 N s
34 -0.206593 2 N s 33 -0.130348 2 N s
61 0.034787 2 N dzz 59 0.030703 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.711028D-01
MO Center= -5.3D-01, 2.5D-10, -1.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781470 1 Cs py 8 -0.460921 1 Cs pz
10 0.110126 1 Cs py 11 -0.064954 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.708670D-01
MO Center= -5.3D-01, 2.1D-11, -1.4D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781692 1 Cs pz 7 0.461052 1 Cs py
11 0.109719 1 Cs pz 10 0.064714 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.691499D-01
MO Center= -5.1D-01, 2.7D-09, -1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903415 1 Cs px 9 0.129919 1 Cs px
38 -0.034406 2 N s
Vector 7 Occ=1.000000D+00 E=-5.890981D-01
MO Center= 2.9D+00, 1.7D-09, -1.0D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406598 2 N pz 45 0.346739 2 N pz
37 0.275706 2 N pz 40 0.239948 2 N py
44 0.204587 2 N py 36 0.162738 2 N py
Vector 8 Occ=1.000000D+00 E=-5.357789D-01
MO Center= 2.8D+00, 1.5D-08, -8.9D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.452083 2 N px 43 0.418525 2 N px
35 0.308168 2 N px 5 0.133348 1 Cs s
6 0.112331 1 Cs px 4 -0.089600 1 Cs s
2 0.077211 1 Cs s 38 0.051401 2 N s
42 -0.042726 2 N s 3 -0.039051 1 Cs s
Vector 9 Occ=0.000000D+00 E=-3.090036D-01
MO Center= 2.9D+00, 3.3D-08, -1.9D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.367695 2 N py 44 0.363821 2 N py
36 0.237908 2 N py 41 -0.216976 2 N pz
45 -0.214726 2 N pz 37 -0.140359 2 N pz
48 0.108475 2 N py 49 -0.064031 2 N pz
22 0.051845 1 Cs dxy 23 -0.030601 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.734074D-01
MO Center= -6.7D-01, -9.3D-08, 5.5D-08, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.413846 1 Cs s 5 -0.730384 1 Cs s
3 -0.416267 1 Cs s 2 -0.342710 1 Cs s
27 0.201714 1 Cs dxx 1 0.192046 1 Cs s
32 0.192054 1 Cs dzz 30 0.189913 1 Cs dyy
24 0.108201 1 Cs dyy 26 0.101310 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147683D-01
MO Center= -1.4D+00, 1.8D-06, -1.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.779503 1 Cs px 21 -0.601656 1 Cs dxx
4 0.276856 1 Cs s 42 -0.267584 2 N s
3 -0.250736 1 Cs s 46 0.246161 2 N s
47 -0.225983 2 N px 6 -0.204459 1 Cs px
5 -0.195405 1 Cs s 25 -0.148091 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.135881D-01
MO Center= -5.3D-01, 1.1D-06, -6.8D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543884 1 Cs dyz 24 0.518429 1 Cs dyy
26 -0.518886 1 Cs dzz 19 0.264657 1 Cs dyz
18 0.251788 1 Cs dyy 20 -0.252720 1 Cs dzz
31 0.216125 1 Cs dyz 30 0.205964 1 Cs dyy
32 -0.206286 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.135266D-01
MO Center= -5.4D-01, -5.0D-07, 3.4D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.027871 1 Cs dyz 19 0.500265 1 Cs dyz
31 0.406911 1 Cs dyz 26 0.279372 1 Cs dzz
24 -0.258965 1 Cs dyy 20 0.147536 1 Cs dzz
18 -0.114339 1 Cs dyy 12 0.107299 1 Cs px
32 0.107366 1 Cs dzz 30 -0.105762 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.126666D-01
MO Center= 7.6D-01, -1.8D-06, 1.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.711451 1 Cs pz 23 0.490065 1 Cs dxz
13 0.421889 1 Cs py 29 0.318265 1 Cs dxz
22 0.290653 1 Cs dxy 17 0.248929 1 Cs dxz
28 0.188555 1 Cs dxy 8 -0.176869 1 Cs pz
16 0.147601 1 Cs dxy 7 -0.104892 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.109147D-01
MO Center= 7.8D-01, -2.0D-06, 1.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.715657 1 Cs dxy 13 0.577178 1 Cs py
23 -0.423687 1 Cs dxz 16 0.348709 1 Cs dxy
28 0.346256 1 Cs dxy 14 -0.342558 1 Cs pz
17 -0.206485 1 Cs dxz 29 -0.205253 1 Cs dxz
7 -0.145145 1 Cs py 44 -0.115801 2 N py
Vector 16 Occ=0.000000D+00 E=-1.102303D-01
MO Center= -1.7D+00, 5.8D-07, -3.7D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.860107 1 Cs dxz 22 0.536226 1 Cs dxy
14 -0.437861 1 Cs pz 17 0.414834 1 Cs dxz
29 0.321014 1 Cs dxz 13 -0.282306 1 Cs py
16 0.258383 1 Cs dxy 28 0.198736 1 Cs dxy
8 0.119574 1 Cs pz 7 0.076970 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.101627D-01
MO Center= -1.7D+00, 5.6D-07, -3.1D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.714277 1 Cs dxy 13 -0.600283 1 Cs py
23 -0.455513 1 Cs dxz 14 0.372391 1 Cs pz
16 0.338269 1 Cs dxy 28 0.229109 1 Cs dxy
17 -0.215999 1 Cs dxz 7 0.161009 1 Cs py
29 -0.147677 1 Cs dxz 8 -0.099967 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.395245D-02
MO Center= 1.3D+00, -3.5D-07, 2.0D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.145627 1 Cs s 4 -1.396955 1 Cs s
12 0.649146 1 Cs px 21 0.624020 1 Cs dxx
30 -0.591221 1 Cs dyy 32 -0.581112 1 Cs dzz
42 -0.367258 2 N s 3 0.243739 1 Cs s
24 -0.238783 1 Cs dyy 26 -0.233737 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.418014D-02
MO Center= -1.3D+00, -8.6D-09, 5.0D-09, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.959941 1 Cs s 4 -15.907560 1 Cs s
3 5.112212 1 Cs s 27 -3.582848 1 Cs dxx
30 -3.463782 1 Cs dyy 32 -3.442623 1 Cs dzz
2 -1.611965 1 Cs s 24 1.366733 1 Cs dyy
26 1.348032 1 Cs dzz 21 1.148950 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.578862D-02
MO Center= -6.0D-01, 8.3D-09, -3.9D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.520088 1 Cs dxz 28 0.902788 1 Cs dxy
23 -0.807305 1 Cs dxz 22 -0.479429 1 Cs dxy
17 -0.384512 1 Cs dxz 16 -0.228329 1 Cs dxy
49 0.068948 2 N pz 14 -0.066249 1 Cs pz
48 0.040996 2 N py 13 -0.039276 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.457158D-02
MO Center= -5.4D-01, 1.6D-07, -9.2D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.521195 1 Cs dxy 29 -0.903432 1 Cs dxz
22 -0.791897 1 Cs dxy 23 0.470333 1 Cs dxz
16 -0.374498 1 Cs dxy 17 0.222445 1 Cs dxz
48 0.085545 2 N py 13 -0.057713 1 Cs py
49 -0.050754 2 N pz 44 -0.047842 2 N py
Vector 22 Occ=0.000000D+00 E=-4.052526D-02
MO Center= -5.3D-01, 6.0D-08, -3.5D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.847229 1 Cs dyz 32 -0.808292 1 Cs dzz
30 0.799599 1 Cs dyy 25 -0.409620 1 Cs dyz
26 0.391166 1 Cs dzz 24 -0.386398 1 Cs dyy
19 -0.211029 1 Cs dyz 18 -0.200697 1 Cs dyy
20 0.199653 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-4.040583D-02
MO Center= -6.9D-01, 1.3D-07, -7.7D-08, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.373549 1 Cs dyz 32 0.752244 1 Cs dzz
25 -0.662844 1 Cs dyz 4 0.645838 1 Cs s
5 -0.632957 1 Cs s 27 -0.413651 1 Cs dxx
26 -0.396053 1 Cs dzz 19 -0.341258 1 Cs dyz
3 -0.282663 1 Cs s 21 0.259001 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.948606D-02
MO Center= -9.4D-01, 3.5D-07, -2.1D-07, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.667479 1 Cs s 4 -1.351112 1 Cs s
27 -1.260714 1 Cs dxx 31 -0.835390 1 Cs dyz
21 0.630937 1 Cs dxx 25 0.400469 1 Cs dyz
3 0.367830 1 Cs s 30 0.298321 1 Cs dyy
24 -0.240211 1 Cs dyy 18 -0.226651 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 3.803584D-03
MO Center= -5.7D-01, 7.8D-09, -4.6D-09, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.821458 1 Cs s 4 75.864258 1 Cs s
3 -30.271514 1 Cs s 27 18.123793 1 Cs dxx
30 18.055272 1 Cs dyy 32 18.048404 1 Cs dzz
2 12.192776 1 Cs s 21 -8.088581 1 Cs dxx
24 -7.984424 1 Cs dyy 26 -7.982893 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.416471D-02
MO Center= 9.9D-01, 2.9D-07, -1.7D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.018753 1 Cs s 4 -13.923865 1 Cs s
3 4.461093 1 Cs s 30 -3.594781 1 Cs dyy
32 -3.588544 1 Cs dzz 27 -3.403856 1 Cs dxx
46 2.000735 2 N s 2 -1.821811 1 Cs s
47 -1.662220 2 N px 42 -1.346591 2 N s
Vector 27 Occ=0.000000D+00 E= 3.968842D-02
MO Center= 2.5D+00, -1.1D-05, 6.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.354348 2 N py 49 -0.795922 2 N pz
28 -0.784425 1 Cs dxy 44 -0.471037 2 N py
13 -0.459002 1 Cs py 29 0.461030 1 Cs dxz
22 -0.369399 1 Cs dxy 45 0.277004 2 N pz
14 0.269723 1 Cs pz 23 0.217034 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.023993D-02
MO Center= 8.3D-01, 1.1D-05, -6.3D-06, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.122756 1 Cs s 4 -72.592119 1 Cs s
30 -22.073456 1 Cs dyy 32 -22.078564 1 Cs dzz
27 -21.262101 1 Cs dxx 3 19.553102 1 Cs s
2 -7.273325 1 Cs s 21 5.088812 1 Cs dxx
24 4.784990 1 Cs dyy 26 4.785777 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.305352D-02
MO Center= 2.5D+00, 2.3D-08, -1.6D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.340782 2 N pz 48 0.787848 2 N py
29 -0.760532 1 Cs dxz 14 -0.460980 1 Cs pz
28 -0.446854 1 Cs dxy 45 -0.406756 2 N pz
23 -0.381191 1 Cs dxz 13 -0.270897 1 Cs py
44 -0.238821 2 N py 22 -0.224042 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.489970D-02
MO Center= 1.5D+00, 3.8D-07, -2.3D-07, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 96.007578 1 Cs s 4 -76.161574 1 Cs s
27 -22.615715 1 Cs dxx 3 22.477127 1 Cs s
30 -21.823297 1 Cs dyy 32 -21.816318 1 Cs dzz
2 -8.472961 1 Cs s 24 5.630644 1 Cs dyy
26 5.628758 1 Cs dzz 21 5.422236 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.426649D-01
MO Center= -5.4D-01, 3.2D-08, -1.9D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.375166 1 Cs py 7 -0.932077 1 Cs py
11 -0.806868 1 Cs pz 8 0.546887 1 Cs pz
13 -0.489405 1 Cs py 14 0.287191 1 Cs pz
48 -0.166854 2 N py 28 0.124984 1 Cs dxy
49 0.097847 2 N pz 29 -0.073301 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.432644D-01
MO Center= -5.4D-01, 1.7D-08, -1.0D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374207 1 Cs pz 8 -0.931553 1 Cs pz
10 0.806300 1 Cs py 7 -0.546580 1 Cs py
14 -0.480689 1 Cs pz 13 -0.282003 1 Cs py
49 -0.183058 2 N pz 29 0.138751 1 Cs dxz
48 -0.107458 2 N py 28 0.081442 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.024422D-01
MO Center= -3.3D-01, -9.6D-08, 5.7D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.252018 1 Cs s 4 -2.621713 1 Cs s
42 1.487817 2 N s 3 1.298064 1 Cs s
32 -1.187480 1 Cs dzz 30 -1.162825 1 Cs dyy
46 -1.014892 2 N s 9 0.861837 1 Cs px
20 -0.711913 1 Cs dzz 27 -0.708160 1 Cs dxx
Vector 34 Occ=0.000000D+00 E= 2.077641D-01
MO Center= -5.3D-01, -2.0D-08, 1.1D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.799730 1 Cs dyy 20 -0.796385 1 Cs dzz
19 0.778109 1 Cs dyz 24 -0.721255 1 Cs dyy
26 0.717175 1 Cs dzz 25 -0.701361 1 Cs dyz
30 0.295787 1 Cs dyy 32 -0.292831 1 Cs dzz
31 0.287002 1 Cs dyz
Vector 35 Occ=0.000000D+00 E= 2.078237D-01
MO Center= -5.2D-01, -2.1D-08, 1.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.591243 1 Cs dyz 25 -1.434752 1 Cs dyz
31 0.587566 1 Cs dyz 18 -0.421282 1 Cs dyy
24 0.390163 1 Cs dyy 20 0.353930 1 Cs dzz
26 -0.308687 1 Cs dzz 30 -0.177320 1 Cs dyy
32 0.108876 1 Cs dzz 42 0.107124 2 N s
Vector 36 Occ=0.000000D+00 E= 2.117219D-01
MO Center= -5.3D-01, 2.4D-08, -1.4D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.537867 1 Cs dxy 22 -1.442554 1 Cs dxy
17 -0.905746 1 Cs dxz 23 0.849609 1 Cs dxz
28 0.456079 1 Cs dxy 29 -0.268628 1 Cs dxz
48 0.167811 2 N py 49 -0.098818 2 N pz
13 -0.049648 1 Cs py 57 0.034062 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.130370D-01
MO Center= -5.3D-01, 2.9D-09, -1.8D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535738 1 Cs dxz 23 -1.445909 1 Cs dxz
16 0.904491 1 Cs dxy 22 -0.851587 1 Cs dxy
29 0.453125 1 Cs dxz 28 0.266859 1 Cs dxy
49 0.171730 2 N pz 48 0.101159 2 N py
14 -0.047885 1 Cs pz 58 0.036008 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.834120D-01
MO Center= -7.4D-02, -1.4D-08, 8.4D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.571048 1 Cs s 4 -25.861861 1 Cs s
3 13.762222 1 Cs s 27 -9.400449 1 Cs dxx
30 -9.264696 1 Cs dyy 32 -9.264568 1 Cs dzz
2 -7.122050 1 Cs s 15 -2.872594 1 Cs dxx
18 -2.317230 1 Cs dyy 20 -2.313074 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.055157D-01
MO Center= -5.6D-01, -7.3D-09, 4.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.054985 1 Cs s 4 -21.693507 1 Cs s
3 12.754414 1 Cs s 30 -7.812069 1 Cs dyy
32 -7.811179 1 Cs dzz 27 -7.596161 1 Cs dxx
2 -6.903092 1 Cs s 18 -2.546671 1 Cs dyy
20 -2.543583 1 Cs dzz 15 -2.097824 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.252831D-01
MO Center= 2.7D+00, -2.3D-08, 1.3D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.434498 2 N s 4 3.396976 1 Cs s
46 -3.306705 2 N s 38 -3.228793 2 N s
5 -2.657646 1 Cs s 59 -1.644870 2 N dyy
61 -1.644282 2 N dzz 56 -1.632973 2 N dxx
3 -1.366548 1 Cs s 27 0.979647 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.507112D-01
MO Center= 2.8D+00, -8.5D-09, 5.6D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.490977 2 N pz 44 0.883331 2 N py
49 -0.854288 2 N pz 41 -0.732621 2 N pz
48 -0.506114 2 N py 40 -0.434098 2 N py
29 0.303409 1 Cs dxz 37 -0.223884 2 N pz
28 0.179743 1 Cs dxy 14 0.149764 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.688431D-01
MO Center= 2.8D+00, 1.7D-07, -9.9D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469797 2 N py 45 -0.870864 2 N pz
48 -0.829572 2 N py 40 -0.769959 2 N py
49 0.491536 2 N pz 41 0.456149 2 N pz
28 0.291734 1 Cs dxy 36 -0.227681 2 N py
29 -0.172865 1 Cs dxz 13 0.144528 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.876529D-01
MO Center= 2.9D+00, -1.9D-07, 1.1D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.314056 1 Cs s 4 -2.202459 1 Cs s
43 -1.719847 2 N px 27 -0.891999 1 Cs dxx
39 0.869178 2 N px 30 -0.782698 1 Cs dyy
32 -0.782573 1 Cs dzz 47 0.741611 2 N px
3 0.674645 1 Cs s 42 -0.502736 2 N s
Vector 44 Occ=0.000000D+00 E= 8.552917D-01
MO Center= 2.9D+00, 3.9D-08, -2.3D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.833878 2 N dyz 59 0.755821 2 N dyy
61 -0.755936 2 N dzz 25 -0.030081 1 Cs dyz
24 -0.027267 1 Cs dyy 26 0.027262 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.623143D-01
MO Center= 2.9D+00, 7.7D-08, -4.5D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.513376 2 N dyz 59 -0.420941 2 N dyy
61 0.413804 2 N dzz 5 -0.111290 1 Cs s
4 0.091660 1 Cs s 3 -0.065706 1 Cs s
25 -0.054121 1 Cs dyz 42 0.053898 2 N s
46 -0.045685 2 N s 56 -0.032569 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.942755D-01
MO Center= 2.9D+00, -7.2D-08, 4.2D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.492020 2 N dxy 58 -0.881886 2 N dxz
22 0.257765 1 Cs dxy 23 -0.152361 1 Cs dxz
48 -0.136025 2 N py 44 0.126801 2 N py
10 0.085534 1 Cs py 16 -0.085805 1 Cs dxy
49 0.080405 2 N pz 45 -0.074953 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.973148D-01
MO Center= 2.9D+00, -3.1D-08, 1.9D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.492517 2 N dxz 57 0.882184 2 N dxy
23 0.260630 1 Cs dxz 22 0.154047 1 Cs dxy
49 -0.134267 2 N pz 45 0.120511 2 N pz
11 0.086523 1 Cs pz 17 -0.086744 1 Cs dxz
48 -0.079357 2 N py 44 0.071226 2 N py
Vector 48 Occ=0.000000D+00 E= 9.538008D-01
MO Center= 2.6D+00, 1.3D-09, -7.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.095422 1 Cs s 3 3.778666 1 Cs s
4 -3.671160 1 Cs s 2 -1.417701 1 Cs s
30 -1.193876 1 Cs dyy 32 -1.193910 1 Cs dzz
27 -1.126083 1 Cs dxx 56 1.090392 2 N dxx
15 -1.081188 1 Cs dxx 18 -1.038436 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.229290D+00
MO Center= -3.9D-01, -8.0D-10, 4.8D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.263042 1 Cs s 5 22.849658 1 Cs s
4 -14.935869 1 Cs s 2 -10.242459 1 Cs s
15 -6.414182 1 Cs dxx 18 -6.432261 1 Cs dyy
20 -6.432278 1 Cs dzz 27 -5.350619 1 Cs dxx
30 -5.342782 1 Cs dyy 32 -5.342971 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.916300D+00
MO Center= 2.9D+00, 5.6D-09, -3.3D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.497443 2 N s 56 -2.757273 2 N dxx
59 -2.737640 2 N dyy 61 -2.741519 2 N dzz
46 -1.968036 2 N s 38 -1.695355 2 N s
4 1.628302 1 Cs s 5 -1.277242 1 Cs s
3 -0.681921 1 Cs s 27 0.479148 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.597549D+00
MO Center= 2.9D+00, -4.7D-10, 1.8D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.363633 2 N pz 37 -1.110102 2 N pz
40 0.813660 2 N py 45 -0.802751 2 N pz
36 -0.662456 2 N py 44 -0.478982 2 N py
49 0.341783 2 N pz 48 0.203938 2 N py
29 -0.109140 1 Cs dxz 28 -0.065121 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.617984D+00
MO Center= 2.9D+00, -1.2D-08, 7.2D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.350554 2 N py 36 -1.115984 2 N py
41 -0.805972 2 N pz 44 -0.792621 2 N py
37 0.665913 2 N pz 45 0.473021 2 N pz
48 0.338107 2 N py 49 -0.201771 2 N pz
28 -0.107777 1 Cs dxy 29 0.064319 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.663869D+00
MO Center= 2.9D+00, 7.6D-09, -4.5D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.587261 2 N px 35 -1.296497 2 N px
43 -0.936970 2 N px 5 0.640958 1 Cs s
4 -0.364744 1 Cs s 47 0.347633 2 N px
3 -0.311283 1 Cs s 27 -0.189213 1 Cs dxx
2 0.173846 1 Cs s 30 -0.158017 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.453620D+00
MO Center= 2.9D+00, 7.8D-11, -3.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.643944 2 N dyz 60 -0.759447 2 N dyz
55 0.587628 2 N dzz 53 -0.425028 2 N dyy
61 -0.252766 2 N dzz 59 0.215297 2 N dyy
50 -0.145997 2 N dxx 3 -0.114841 1 Cs s
56 0.094770 2 N dxx 42 -0.071733 2 N s
Vector 55 Occ=0.000000D+00 E= 4.462275D+00
MO Center= 2.9D+00, 5.3D-09, -2.6D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.019943 2 N dyz 53 0.835033 2 N dyy
55 -0.825014 2 N dzz 60 -0.473179 2 N dyz
59 -0.386616 2 N dyy 61 0.383912 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.495959D+00
MO Center= 2.9D+00, -5.4D-09, 3.2D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.682310 2 N dxz 51 0.986496 2 N dxy
58 -0.785625 2 N dxz 57 -0.460681 2 N dxy
23 -0.079245 1 Cs dxz 22 -0.046468 1 Cs dxy
49 0.028848 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.520107D+00
MO Center= 2.9D+00, -1.1D-08, 6.4D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.682315 2 N dxy 52 -0.986499 2 N dxz
57 -0.785859 2 N dxy 58 0.460827 2 N dxz
22 -0.079431 1 Cs dxy 23 0.046579 1 Cs dxz
48 0.028529 2 N py
Vector 58 Occ=0.000000D+00 E= 4.553023D+00
MO Center= 2.9D+00, 9.4D-09, -5.7D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.119722 2 N dxx 3 0.847440 1 Cs s
53 -0.621312 2 N dyy 56 -0.593421 2 N dxx
55 -0.498447 2 N dzz 2 -0.407070 1 Cs s
46 -0.262696 2 N s 59 0.251355 2 N dyy
42 0.249971 2 N s 54 0.231315 2 N dyz
Vector 59 Occ=0.000000D+00 E= 1.224891D+01
MO Center= 2.9D+00, 4.8D-11, -2.8D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.327492 2 N s 42 4.792066 2 N s
50 -3.209510 2 N dxx 53 -3.212003 2 N dyy
55 -3.210405 2 N dzz 56 -2.269477 2 N dxx
59 -2.263644 2 N dyy 61 -2.264725 2 N dzz
34 -1.881007 2 N s 46 -0.897535 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043322D+01
MO Center= -5.3D-01, 3.9D-13, 2.8D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.671872 1 Cs s 3 5.438135 1 Cs s
4 -3.971719 1 Cs s 1 -1.721426 1 Cs s
15 -1.538790 1 Cs dxx 18 -1.539552 1 Cs dyy
20 -1.539552 1 Cs dzz 2 -1.450247 1 Cs s
27 -1.312946 1 Cs dxx 30 -1.313961 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833539D+01
MO Center= 2.9D+00, 8.9D-12, -5.1D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315254 2 N s 42 5.053887 2 N s
34 -4.253542 2 N s 33 2.599051 2 N s
50 -2.376224 2 N dxx 53 -2.378472 2 N dyy
55 -2.378493 2 N dzz 56 -2.202154 2 N dxx
59 -2.196159 2 N dyy 61 -2.196190 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.503893D+01
MO Center= 2.9D+00, 2.8D-12, -1.8D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560508 2 N s 34 0.458141 2 N s
42 0.028496 2 N s 38 0.025632 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318382D+00
MO Center= -5.3D-01, -6.3D-10, 3.7D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822620 1 Cs s 3 0.570727 1 Cs s
1 -0.514198 1 Cs s 5 0.250448 1 Cs s
4 -0.186992 1 Cs s 27 -0.057494 1 Cs dxx
30 -0.057478 1 Cs dyy 32 -0.057475 1 Cs dzz
15 -0.046081 1 Cs dxx 18 -0.043693 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.513179D-01
MO Center= 2.8D+00, -1.5D-08, 8.6D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.609972 2 N s 42 0.414292 2 N s
34 -0.199761 2 N s 33 -0.128577 2 N s
59 0.032858 2 N dyy 6 0.030663 1 Cs px
2 -0.028551 1 Cs s 46 0.027613 2 N s
56 0.026731 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.711168D-01
MO Center= -5.3D-01, -9.4D-10, 5.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781570 1 Cs py 8 -0.461037 1 Cs pz
10 0.109963 1 Cs py 11 -0.064866 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.708559D-01
MO Center= -5.3D-01, -6.1D-10, 3.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781708 1 Cs pz 7 0.461119 1 Cs py
11 0.109779 1 Cs pz 10 0.064757 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.688496D-01
MO Center= -5.1D-01, -3.9D-09, 2.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903781 1 Cs px 9 0.129114 1 Cs px
38 -0.043875 2 N s
Vector 7 Occ=1.000000D+00 E=-5.025432D-01
MO Center= 2.8D+00, -1.1D-08, 6.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.436892 2 N px 39 0.430204 2 N px
35 0.298013 2 N px 5 0.145362 1 Cs s
6 0.114430 1 Cs px 2 0.092456 1 Cs s
4 -0.090334 1 Cs s 47 0.058054 2 N px
38 0.055482 2 N s 3 -0.051087 1 Cs s
Vector 8 Occ=0.000000D+00 E=-2.874373D-01
MO Center= 2.8D+00, -7.2D-08, 4.2D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.373009 2 N py 40 0.342241 2 N py
36 0.224123 2 N py 45 -0.220063 2 N pz
41 -0.201908 2 N pz 48 0.146919 2 N py
37 -0.132229 2 N pz 49 -0.086682 2 N pz
22 0.060378 1 Cs dxy 23 -0.035622 1 Cs dxz
Vector 9 Occ=0.000000D+00 E=-2.439058D-01
MO Center= 2.8D+00, -3.8D-09, 2.2D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360815 2 N pz 41 0.303778 2 N pz
49 0.219886 2 N pz 44 0.212872 2 N py
37 0.206716 2 N pz 40 0.179224 2 N py
48 0.129720 2 N py 36 0.121954 2 N py
23 0.092961 1 Cs dxz 17 0.055751 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.728150D-01
MO Center= -6.8D-01, 1.5D-07, -9.1D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.100519 1 Cs s 5 -0.434379 1 Cs s
2 -0.378606 1 Cs s 3 -0.315575 1 Cs s
1 0.192821 1 Cs s 24 0.149106 1 Cs dyy
26 0.146157 1 Cs dzz 27 0.133479 1 Cs dxx
30 0.126599 1 Cs dyy 32 0.121289 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143244D-01
MO Center= -1.5D+00, -1.4D-06, 8.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.704807 1 Cs px 21 -0.536502 1 Cs dxx
46 0.360410 2 N s 25 -0.287116 1 Cs dyz
42 -0.287083 2 N s 5 0.252435 1 Cs s
24 0.243795 1 Cs dyy 47 -0.242120 2 N px
4 -0.231698 1 Cs s 6 -0.198993 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.128562D-01
MO Center= -5.3D-01, 7.1D-07, -4.2D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.571145 1 Cs dyz 24 0.521058 1 Cs dyy
26 -0.521656 1 Cs dzz 19 0.277474 1 Cs dyz
18 0.253054 1 Cs dyy 20 -0.253239 1 Cs dzz
31 0.206633 1 Cs dyz 30 0.188481 1 Cs dyy
32 -0.188607 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.127658D-01
MO Center= -6.1D-01, 3.5D-07, -2.1D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.001130 1 Cs dyz 19 0.486288 1 Cs dyz
31 0.358705 1 Cs dyz 26 0.335038 1 Cs dzz
24 -0.213032 1 Cs dyy 12 0.199998 1 Cs px
20 0.156752 1 Cs dzz 21 -0.154702 1 Cs dxx
46 0.125857 2 N s 18 -0.109321 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.099106D-01
MO Center= -1.7D+00, -4.5D-08, 2.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.791735 1 Cs dxy 13 -0.545056 1 Cs py
23 -0.468312 1 Cs dxz 16 0.376925 1 Cs dxy
14 0.322502 1 Cs pz 28 0.282687 1 Cs dxy
17 -0.222950 1 Cs dxz 29 -0.167269 1 Cs dxz
7 0.149804 1 Cs py 8 -0.088638 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.091823D-01
MO Center= -1.7D+00, -7.3D-07, 4.3D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.776347 1 Cs dxz 14 -0.555807 1 Cs pz
22 0.459462 1 Cs dxy 17 0.367513 1 Cs dxz
13 -0.328670 1 Cs py 29 0.285368 1 Cs dxz
16 0.217507 1 Cs dxy 28 0.168834 1 Cs dxy
8 0.155862 1 Cs pz 7 0.092169 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.075216D-01
MO Center= 7.4D-01, 1.3D-06, -7.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.659514 1 Cs dxy 13 0.638801 1 Cs py
23 -0.389306 1 Cs dxz 14 -0.376808 1 Cs pz
16 0.323946 1 Cs dxy 28 0.290343 1 Cs dxy
17 -0.191216 1 Cs dxz 29 -0.171344 1 Cs dxz
7 -0.161557 1 Cs py 44 -0.122616 2 N py
Vector 17 Occ=0.000000D+00 E=-1.021128D-01
MO Center= 6.5D-01, 2.2D-07, -1.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.720176 1 Cs dxz 14 0.636653 1 Cs pz
22 0.424879 1 Cs dxy 13 0.375676 1 Cs py
17 0.346595 1 Cs dxz 29 0.247037 1 Cs dxz
16 0.204483 1 Cs dxy 8 -0.159725 1 Cs pz
28 0.145780 1 Cs dxy 45 -0.137612 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.449803D-02
MO Center= 1.4D+00, 4.9D-07, -2.9D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.974962 1 Cs s 4 -2.245952 1 Cs s
32 -0.782581 1 Cs dzz 30 -0.771283 1 Cs dyy
21 0.669510 1 Cs dxx 12 0.569471 1 Cs px
3 0.512648 1 Cs s 42 -0.430186 2 N s
18 -0.197982 1 Cs dyy 20 -0.195261 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.198219D-02
MO Center= -1.2D+00, -3.0D-08, 1.8D-08, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.567685 1 Cs s 4 -17.324142 1 Cs s
3 5.617741 1 Cs s 27 -3.884986 1 Cs dxx
32 -3.850012 1 Cs dzz 30 -3.810232 1 Cs dyy
2 -1.812896 1 Cs s 26 1.518481 1 Cs dzz
24 1.493587 1 Cs dyy 21 1.251317 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.290387D-02
MO Center= -4.7D-01, -8.9D-08, 5.1D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.522669 1 Cs dxy 29 -0.899861 1 Cs dxz
22 -0.782456 1 Cs dxy 23 0.462367 1 Cs dxz
16 -0.372581 1 Cs dxy 17 0.220162 1 Cs dxz
48 0.093829 2 N py 44 -0.055308 2 N py
49 -0.055397 2 N pz 13 -0.043800 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.957125D-02
MO Center= -4.2D-01, 4.4D-09, 4.8D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.553090 1 Cs dxz 28 0.917763 1 Cs dxy
23 -0.742016 1 Cs dxz 22 -0.438523 1 Cs dxy
17 -0.359666 1 Cs dxz 16 -0.212560 1 Cs dxy
49 0.055646 2 N pz 45 -0.051761 2 N pz
41 -0.033761 2 N pz 48 0.032939 2 N py
Vector 22 Occ=0.000000D+00 E=-3.869211D-02
MO Center= -1.0D+00, -6.6D-07, 3.8D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.795165 1 Cs s 27 -1.379288 1 Cs dxx
4 -1.356678 1 Cs s 21 0.690050 1 Cs dxx
31 -0.507882 1 Cs dyz 3 0.295303 1 Cs s
24 -0.248063 1 Cs dyy 25 0.240294 1 Cs dyz
15 0.237227 1 Cs dxx 30 0.228701 1 Cs dyy
Vector 23 Occ=0.000000D+00 E=-3.667409D-02
MO Center= -5.3D-01, -1.6D-07, 6.5D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.027928 1 Cs dyz 32 -0.803381 1 Cs dzz
30 0.701589 1 Cs dyy 25 -0.479120 1 Cs dyz
26 0.366719 1 Cs dzz 24 -0.334843 1 Cs dyy
5 0.322714 1 Cs s 4 -0.280841 1 Cs s
19 -0.252730 1 Cs dyz 18 -0.202431 1 Cs dyy
Vector 24 Occ=0.000000D+00 E=-3.661777D-02
MO Center= -5.8D-01, -3.3D-08, 5.0D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.128937 1 Cs s 4 -2.736287 1 Cs s
31 1.415050 1 Cs dyz 27 -0.996778 1 Cs dxx
30 -0.995072 1 Cs dyy 3 0.914757 1 Cs s
25 -0.659654 1 Cs dyz 21 0.430780 1 Cs dxx
24 0.393330 1 Cs dyy 19 -0.348170 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.754310D-03
MO Center= -3.7D-01, 2.4D-08, -1.4D-08, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -81.388104 1 Cs s 4 74.089087 1 Cs s
3 -29.473888 1 Cs s 27 17.766367 1 Cs dxx
30 17.790759 1 Cs dyy 32 17.801486 1 Cs dzz
2 11.870048 1 Cs s 21 -8.014957 1 Cs dxx
24 -7.729979 1 Cs dyy 26 -7.733795 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.017334D-02
MO Center= 9.8D-01, -1.7D-07, 1.0D-07, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.974162 1 Cs s 4 -30.027052 1 Cs s
3 10.551280 1 Cs s 27 -7.562738 1 Cs dxx
30 -7.503902 1 Cs dyy 32 -7.516556 1 Cs dzz
2 -4.234465 1 Cs s 24 2.770855 1 Cs dyy
26 2.774204 1 Cs dzz 46 2.444857 2 N s
Vector 27 Occ=0.000000D+00 E= 3.804678D-02
MO Center= 2.5D+00, 4.9D-06, -2.9D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.345242 2 N py 49 -0.794340 2 N pz
28 -0.789729 1 Cs dxy 44 -0.480564 2 N py
29 0.466285 1 Cs dxz 13 -0.450763 1 Cs py
22 -0.360795 1 Cs dxy 45 0.283781 2 N pz
14 0.266165 1 Cs pz 23 0.213047 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.018539D-02
MO Center= 1.5D+00, -4.6D-06, 2.7D-06, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.720537 1 Cs s 4 -54.274137 1 Cs s
30 -17.033764 1 Cs dyy 32 -17.025542 1 Cs dzz
27 -16.045839 1 Cs dxx 3 13.585675 1 Cs s
2 -4.971890 1 Cs s 21 3.518762 1 Cs dxx
24 3.288959 1 Cs dyy 26 3.286739 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.388967D-02
MO Center= 2.5D+00, -4.3D-08, 2.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.331616 2 N pz 48 0.786314 2 N py
29 -0.743651 1 Cs dxz 45 -0.510286 2 N pz
14 -0.438518 1 Cs pz 28 -0.439153 1 Cs dxy
23 -0.353935 1 Cs dxz 44 -0.301306 2 N py
13 -0.258945 1 Cs py 22 -0.208994 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.175544D-02
MO Center= 7.6D-01, -2.3D-07, 1.4D-07, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 110.465748 1 Cs s 4 -87.229723 1 Cs s
27 -25.841933 1 Cs dxx 3 25.547400 1 Cs s
30 -25.173656 1 Cs dyy 32 -25.179146 1 Cs dzz
2 -9.612126 1 Cs s 24 6.391839 1 Cs dyy
26 6.392756 1 Cs dzz 21 6.342621 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.431467D-01
MO Center= -5.4D-01, -4.6D-08, 2.7D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.373202 1 Cs py 7 -0.930610 1 Cs py
11 -0.811118 1 Cs pz 8 0.549690 1 Cs pz
13 -0.495971 1 Cs py 14 0.292959 1 Cs pz
48 -0.148289 2 N py 28 0.110860 1 Cs dxy
49 0.087587 2 N pz 29 -0.065463 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.441165D-01
MO Center= -5.3D-01, -3.0D-08, 1.8D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.372978 1 Cs pz 8 -0.929614 1 Cs pz
10 0.810986 1 Cs py 7 -0.549101 1 Cs py
14 -0.499596 1 Cs pz 13 -0.295098 1 Cs py
49 -0.147502 2 N pz 29 0.100820 1 Cs dxz
48 -0.087130 2 N py 28 0.059571 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.005242D-01
MO Center= -3.5D-01, 1.1D-07, -6.2D-08, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.731047 1 Cs s 4 -4.515084 1 Cs s
3 2.035140 1 Cs s 30 -1.745333 1 Cs dyy
32 -1.732543 1 Cs dzz 42 1.327082 2 N s
27 -1.307041 1 Cs dxx 9 0.929471 1 Cs px
2 -0.924281 1 Cs s 46 -0.927789 2 N s
Vector 34 Occ=0.000000D+00 E= 2.081221D-01
MO Center= -5.3D-01, 2.5D-08, -1.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.830456 1 Cs dzz 18 0.819893 1 Cs dyy
26 0.749680 1 Cs dzz 24 -0.741177 1 Cs dyy
19 0.651627 1 Cs dyz 25 -0.588763 1 Cs dyz
32 -0.323813 1 Cs dzz 30 0.291881 1 Cs dyy
31 0.243174 1 Cs dyz 5 0.063992 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.081319D-01
MO Center= -5.3D-01, 3.1D-08, -1.9D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.648893 1 Cs dyz 25 -1.489821 1 Cs dyz
31 0.615077 1 Cs dyz 5 -0.491263 1 Cs s
20 0.365784 1 Cs dzz 4 0.339294 1 Cs s
26 -0.326605 1 Cs dzz 18 -0.284882 1 Cs dyy
24 0.261180 1 Cs dyy 32 0.244045 1 Cs dzz
Vector 36 Occ=0.000000D+00 E= 2.123030D-01
MO Center= -5.3D-01, -3.4D-08, 2.0D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.533857 1 Cs dxy 22 -1.440958 1 Cs dxy
17 -0.909478 1 Cs dxz 23 0.854396 1 Cs dxz
28 0.460349 1 Cs dxy 29 -0.272956 1 Cs dxz
48 0.161958 2 N py 49 -0.096033 2 N pz
13 -0.045562 1 Cs py 57 0.036120 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.125959D-01
MO Center= -5.3D-01, -4.9D-09, 2.8D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533919 1 Cs dxz 23 -1.442712 1 Cs dxz
16 0.909510 1 Cs dxy 22 -0.855430 1 Cs dxy
29 0.463395 1 Cs dxz 28 0.274764 1 Cs dxy
49 0.161158 2 N pz 48 0.095553 2 N py
14 -0.044473 1 Cs pz 58 0.031509 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.800513D-01
MO Center= -8.3D-02, 7.0D-09, -4.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.198030 1 Cs s 4 -23.785049 1 Cs s
3 12.362259 1 Cs s 27 -8.649627 1 Cs dxx
30 -8.451183 1 Cs dyy 32 -8.450228 1 Cs dzz
2 -6.336474 1 Cs s 15 -2.665077 1 Cs dxx
18 -2.017491 1 Cs dyy 20 -2.016840 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.044368D-01
MO Center= -6.2D-01, 8.7D-09, -5.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.806362 1 Cs s 4 -23.961949 1 Cs s
3 14.031762 1 Cs s 30 -8.705148 1 Cs dyy
32 -8.703864 1 Cs dzz 27 -8.472498 1 Cs dxx
2 -7.589560 1 Cs s 18 -2.764396 1 Cs dyy
20 -2.764061 1 Cs dzz 15 -2.375663 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.220605D-01
MO Center= 2.7D+00, 5.8D-08, -3.4D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.620022 2 N s 4 3.762301 1 Cs s
46 -3.424920 2 N s 38 -3.275702 2 N s
5 -3.166326 1 Cs s 59 -1.698281 2 N dyy
61 -1.696485 2 N dzz 56 -1.676262 2 N dxx
3 -1.510908 1 Cs s 27 1.100033 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.712375D-01
MO Center= 2.8D+00, -2.0D-07, 1.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469868 2 N py 45 -0.867605 2 N pz
48 -0.840504 2 N py 40 -0.789254 2 N py
49 0.496122 2 N pz 41 0.465868 2 N pz
28 0.294349 1 Cs dxy 36 -0.224420 2 N py
29 -0.173741 1 Cs dxz 13 0.146125 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.867437D-01
MO Center= 2.8D+00, 1.9D-08, -9.9D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.470514 2 N pz 44 0.867984 2 N py
49 -0.849731 2 N pz 41 -0.812275 2 N pz
48 -0.501556 2 N py 40 -0.479450 2 N py
29 0.291959 1 Cs dxz 37 -0.216930 2 N pz
28 0.172333 1 Cs dxy 14 0.146233 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.913352D-01
MO Center= 2.9D+00, 2.0D-07, -1.2D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.373331 1 Cs s 4 -2.242405 1 Cs s
43 -1.712540 2 N px 27 -0.908565 1 Cs dxx
39 0.884555 2 N px 30 -0.796157 1 Cs dyy
32 -0.796191 1 Cs dzz 47 0.735540 2 N px
3 0.702990 1 Cs s 42 -0.547330 2 N s
Vector 44 Occ=0.000000D+00 E= 8.808050D-01
MO Center= 2.9D+00, -1.4D-07, 8.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.495397 2 N dyz 5 0.569050 1 Cs s
59 -0.505977 2 N dyy 4 -0.417672 1 Cs s
3 0.393431 1 Cs s 61 0.322260 2 N dzz
56 0.163714 2 N dxx 46 0.139606 2 N s
32 -0.135662 1 Cs dzz 2 -0.133323 1 Cs s
Vector 45 Occ=0.000000D+00 E= 8.846383D-01
MO Center= 2.9D+00, -4.9D-08, 2.9D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.840804 2 N dyz 59 0.758992 2 N dyy
61 -0.759177 2 N dzz 25 -0.029330 1 Cs dyz
24 -0.026463 1 Cs dyy 26 0.026492 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.948143D-01
MO Center= 2.9D+00, 1.3D-07, -7.9D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.497666 2 N dxy 58 -0.883502 2 N dxz
22 0.261490 1 Cs dxy 23 -0.154257 1 Cs dxz
48 -0.138436 2 N py 44 0.128717 2 N py
10 0.086810 1 Cs py 16 -0.087160 1 Cs dxy
49 0.081665 2 N pz 45 -0.075931 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.197646D-01
MO Center= 2.9D+00, 3.2D-08, -1.9D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.500135 2 N dxz 57 0.884957 2 N dxy
23 0.255510 1 Cs dxz 22 0.150731 1 Cs dxy
49 -0.134427 2 N pz 45 0.122540 2 N pz
11 0.084810 1 Cs pz 17 -0.084099 1 Cs dxz
48 -0.079301 2 N py 44 0.072290 2 N py
Vector 48 Occ=0.000000D+00 E= 9.648765D-01
MO Center= 2.6D+00, -6.2D-09, 3.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.289625 1 Cs s 3 3.978780 1 Cs s
4 -3.784818 1 Cs s 2 -1.508876 1 Cs s
30 -1.240396 1 Cs dyy 32 -1.239784 1 Cs dzz
27 -1.171880 1 Cs dxx 15 -1.130422 1 Cs dxx
18 -1.089225 1 Cs dyy 20 -1.091645 1 Cs dzz
Vector 49 Occ=0.000000D+00 E= 1.229469D+00
MO Center= -3.8D-01, 4.7D-10, -2.7D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.225021 1 Cs s 5 22.818887 1 Cs s
4 -14.916235 1 Cs s 2 -10.226709 1 Cs s
15 -6.404165 1 Cs dxx 18 -6.422092 1 Cs dyy
20 -6.422002 1 Cs dzz 27 -5.344023 1 Cs dxx
30 -5.335433 1 Cs dyy 32 -5.335350 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.923854D+00
MO Center= 2.9D+00, -5.4D-09, 3.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.419105 2 N s 56 -2.739001 2 N dxx
59 -2.715688 2 N dyy 61 -2.721806 2 N dzz
46 -1.986343 2 N s 4 1.659043 1 Cs s
38 -1.648861 2 N s 5 -1.316988 1 Cs s
3 -0.607076 1 Cs s 27 0.486270 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.637220D+00
MO Center= 2.9D+00, 2.1D-08, -1.2D-08, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.347405 2 N py 36 -1.121528 2 N py
41 -0.795467 2 N pz 44 -0.785477 2 N py
37 0.662117 2 N pz 45 0.463718 2 N pz
48 0.336596 2 N py 49 -0.198715 2 N pz
28 -0.107164 1 Cs dxy 29 0.063266 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.672136D+00
MO Center= 2.9D+00, -1.7D-08, 9.7D-09, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.583498 2 N px 35 -1.297812 2 N px
43 -0.931108 2 N px 5 0.642652 1 Cs s
4 -0.364261 1 Cs s 47 0.346120 2 N px
3 -0.303739 1 Cs s 27 -0.189514 1 Cs dxx
2 0.169891 1 Cs s 30 -0.158490 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.694932D+00
MO Center= 2.9D+00, 2.8D-10, -1.1D-10, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.338338 2 N pz 37 -1.124118 2 N pz
40 0.790117 2 N py 45 -0.769880 2 N pz
36 -0.663646 2 N py 44 -0.454520 2 N py
49 0.331439 2 N pz 48 0.195673 2 N py
29 -0.105187 1 Cs dxz 28 -0.062100 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.544636D+00
MO Center= 2.9D+00, 9.1D-09, -5.5D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.320354 2 N dyz 53 -0.728815 2 N dyy
50 0.708344 2 N dxx 60 -0.602864 2 N dyz
3 0.536913 1 Cs s 56 -0.376310 2 N dxx
59 0.309857 2 N dyy 2 -0.257767 1 Cs s
46 -0.165775 2 N s 42 0.160203 2 N s
Vector 55 Occ=0.000000D+00 E= 4.555207D+00
MO Center= 2.9D+00, 3.2D-09, -2.8D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.680238 2 N dxy 52 -0.990057 2 N dxz
57 -0.775079 2 N dxy 58 0.456706 2 N dxz
22 -0.078505 1 Cs dxy 23 0.046258 1 Cs dxz
48 0.028699 2 N py
Vector 56 Occ=0.000000D+00 E= 4.565315D+00
MO Center= 2.9D+00, -1.8D-09, 2.0D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.948051 2 N dyz 55 -0.855689 2 N dzz
53 0.846482 2 N dyy 60 -0.431588 2 N dyz
61 0.389392 2 N dzz 59 -0.385461 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.604388D+00
MO Center= 2.9D+00, -1.1D-08, 8.5D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.074180 2 N dyz 50 -0.884360 2 N dxx
55 0.727453 2 N dzz 3 -0.662238 1 Cs s
60 -0.485917 2 N dyz 56 0.426234 2 N dxx
61 -0.339260 2 N dzz 2 0.317807 1 Cs s
46 0.182602 2 N s 18 0.179652 1 Cs dyy
Vector 58 Occ=0.000000D+00 E= 4.611998D+00
MO Center= 2.9D+00, 1.8D-09, -2.9D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.680231 2 N dxz 51 0.990053 2 N dxy
58 -0.771501 2 N dxz 57 -0.454595 2 N dxy
23 -0.077820 1 Cs dxz 22 -0.045854 1 Cs dxy
49 0.028352 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.230230D+01
MO Center= 2.9D+00, -6.3D-11, 3.7D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.319562 2 N s 42 4.795082 2 N s
50 -3.205755 2 N dxx 53 -3.208936 2 N dyy
55 -3.209941 2 N dzz 56 -2.270313 2 N dxx
59 -2.262510 2 N dyy 61 -2.261936 2 N dzz
34 -1.876563 2 N s 46 -0.902347 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043320D+01
MO Center= -5.3D-01, 5.2D-13, 2.2D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.671909 1 Cs s 3 5.438038 1 Cs s
4 -3.971721 1 Cs s 1 -1.721426 1 Cs s
15 -1.538775 1 Cs dxx 18 -1.539530 1 Cs dyy
20 -1.539531 1 Cs dzz 2 -1.450198 1 Cs s
27 -1.312947 1 Cs dxx 30 -1.313973 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.836836D+01
MO Center= 2.9D+00, -1.2D-11, 7.4D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322697 2 N s 42 5.061937 2 N s
34 -4.255704 2 N s 33 2.598827 2 N s
50 -2.379786 2 N dxx 53 -2.381754 2 N dyy
55 -2.381651 2 N dzz 56 -2.205385 2 N dxx
59 -2.199278 2 N dyy 61 -2.199268 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.954 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.987 1.000 0.988 0.962 0.994 0.982 0.995 0.997 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.993 0.963 0.975 0.984 0.970 0.999 0.975 0.977 0.972
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.991 0.997 0.990 1.000 1.000 0.992 0.993 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.981 1.000 1.000 0.981 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.725 0.999 1.000 1.000 0.727 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = -0.38159254 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 525.813762064601 0.000000000000
0.000000000000 0.000000000000 525.813762064601
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.731186 -17.674534 -12.223406 29.166754
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.104162 -130.822106 -100.881446 216.599389
2 1 1 0 0.000000 -0.000002 0.000003 0.000000
2 1 0 1 -0.000000 0.000001 -0.000001 0.000000
2 0 2 0 -15.787689 -8.240643 -7.547047 0.000000
2 0 1 1 -0.437710 -0.457938 0.020227 0.000000
2 0 0 2 -16.271187 -8.746499 -7.524687 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 0.000001 -0.000000 -0.000000
2 N 5.446846 0.000000 0.000000 -0.000001 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.19 |
----------------------------------------
| WALL | 0.02 | 0.23 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -74.41896767 -6.7D-06 0.00000 0.00000 0.01292 0.02237 59.6
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 3.40924 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -74.41896767 -6.7D-06 0.00000 0.00000 0.01292 0.02237 59.6
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 3.40924 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cs 55.0000 -0.52689388 0.00000000 0.00000000
2 N 7.0000 2.88234678 0.00000000 0.00000000
Atomic Mass
-----------
Cs 132.905100
N 14.003070
Effective nuclear repulsion energy (a.u.) 59.7591255590
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-16.6347588416 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 3.40924 0.36678
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Cs | 6.44253 | 3.40924
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 45.3s wall: 56.8s
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=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 61.1
Time prior to 1st pass: 61.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252402
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -74.4189676962 -8.42D+01 2.06D-06 5.51D-09 61.8
8.07D-07 1.17D-09
d= 0,ls=0.0,diis 2 -74.4189677122 -1.60D-08 1.27D-06 5.03D-09 62.5
3.15D-07 6.06D-10
Total DFT energy = -74.418967712219
One electron energy = -123.582366595228
Coulomb energy = 49.044337502079
Exchange-Corr. energy = -9.659704619634
Nuclear repulsion energy = 9.778766000565
Numeric. integr. density = 15.000002835170
Total iterative time = 1.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.505403D+01
MO Center= 2.9D+00, 1.3D-11, -7.5D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560293 2 N s 34 0.457552 2 N s
42 0.030787 2 N s 38 0.027418 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318350D+00
MO Center= -5.3D-01, -4.2D-10, 2.4D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821885 1 Cs s 3 0.572030 1 Cs s
1 -0.514156 1 Cs s 5 0.252868 1 Cs s
4 -0.188630 1 Cs s 27 -0.058051 1 Cs dxx
30 -0.058048 1 Cs dyy 32 -0.058036 1 Cs dzz
15 -0.046232 1 Cs dxx 18 -0.043985 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-1.030298D+00
MO Center= 2.9D+00, 2.3D-08, -1.4D-08, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.642777 2 N s 42 0.393386 2 N s
34 -0.206593 2 N s 33 -0.130348 2 N s
61 0.034783 2 N dzz 59 0.030704 2 N dyy
Vector 4 Occ=1.000000D+00 E=-7.710994D-01
MO Center= -5.3D-01, 4.5D-10, -2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781342 1 Cs py 8 -0.461135 1 Cs pz
10 0.110110 1 Cs py 11 -0.064985 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.708637D-01
MO Center= -5.3D-01, 3.7D-11, -2.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781565 1 Cs pz 7 0.461266 1 Cs py
11 0.109702 1 Cs pz 10 0.064744 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.691467D-01
MO Center= -5.1D-01, 4.9D-09, -2.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903414 1 Cs px 9 0.129919 1 Cs px
38 -0.034405 2 N s
Vector 7 Occ=1.000000D+00 E=-5.891064D-01
MO Center= 2.9D+00, 3.1D-09, -1.9D-09, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.406533 2 N pz 45 0.346682 2 N pz
37 0.275664 2 N pz 40 0.240059 2 N py
44 0.204680 2 N py 36 0.162814 2 N py
Vector 8 Occ=1.000000D+00 E=-5.357858D-01
MO Center= 2.8D+00, 2.8D-08, -1.6D-08, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.452084 2 N px 43 0.418528 2 N px
35 0.308170 2 N px 5 0.133341 1 Cs s
6 0.112332 1 Cs px 4 -0.089594 1 Cs s
2 0.077217 1 Cs s 38 0.051407 2 N s
42 -0.042742 2 N s 3 -0.039065 1 Cs s
Vector 9 Occ=0.000000D+00 E=-3.090122D-01
MO Center= 2.9D+00, 6.0D-08, -3.6D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.367641 2 N py 44 0.363761 2 N py
36 0.237874 2 N py 41 -0.217079 2 N pz
45 -0.214824 2 N pz 37 -0.140426 2 N pz
48 0.108450 2 N py 49 -0.064056 2 N pz
22 0.051833 1 Cs dxy 23 -0.030613 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.734071D-01
MO Center= -6.7D-01, -1.7D-07, 1.0D-07, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.413728 1 Cs s 5 -0.730205 1 Cs s
3 -0.416266 1 Cs s 2 -0.342704 1 Cs s
27 0.201673 1 Cs dxx 1 0.192044 1 Cs s
32 0.192013 1 Cs dzz 30 0.189872 1 Cs dyy
24 0.108197 1 Cs dyy 26 0.101313 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.147691D-01
MO Center= -1.4D+00, 3.3D-06, -2.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.779525 1 Cs px 21 -0.601677 1 Cs dxx
4 0.277022 1 Cs s 42 -0.267598 2 N s
3 -0.250800 1 Cs s 46 0.246177 2 N s
47 -0.225990 2 N px 6 -0.204465 1 Cs px
5 -0.195581 1 Cs s 25 -0.147911 1 Cs dyz
Vector 12 Occ=0.000000D+00 E=-1.135871D-01
MO Center= -5.3D-01, 2.0D-06, -1.3D-06, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543375 1 Cs dyz 24 0.518559 1 Cs dyy
26 -0.519014 1 Cs dzz 19 0.264405 1 Cs dyz
18 0.251849 1 Cs dyy 20 -0.252778 1 Cs dzz
31 0.215935 1 Cs dyz 30 0.206026 1 Cs dyy
32 -0.206350 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.135256D-01
MO Center= -5.4D-01, -9.1D-07, 6.3D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.028159 1 Cs dyz 19 0.500398 1 Cs dyz
31 0.407043 1 Cs dyz 26 0.279109 1 Cs dzz
24 -0.258743 1 Cs dyy 20 0.147392 1 Cs dzz
18 -0.114243 1 Cs dyy 12 0.107126 1 Cs px
32 0.107242 1 Cs dzz 30 -0.105702 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.126663D-01
MO Center= 7.6D-01, -3.2D-06, 1.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.711503 1 Cs pz 23 0.489662 1 Cs dxz
13 0.422180 1 Cs py 29 0.318099 1 Cs dxz
22 0.290594 1 Cs dxy 17 0.248733 1 Cs dxz
28 0.188573 1 Cs dxy 8 -0.176880 1 Cs pz
16 0.147576 1 Cs dxy 7 -0.104964 1 Cs py
Vector 15 Occ=0.000000D+00 E=-1.109140D-01
MO Center= 7.8D-01, -3.6D-06, 2.2D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.715159 1 Cs dxy 13 0.577402 1 Cs py
23 -0.423654 1 Cs dxz 16 0.348469 1 Cs dxy
28 0.346087 1 Cs dxy 14 -0.342902 1 Cs pz
17 -0.206471 1 Cs dxz 29 -0.205279 1 Cs dxz
7 -0.145202 1 Cs py 44 -0.115771 2 N py
Vector 16 Occ=0.000000D+00 E=-1.102306D-01
MO Center= -1.7D+00, 1.1D-06, -6.7D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.860155 1 Cs dxz 22 0.536519 1 Cs dxy
14 -0.437555 1 Cs pz 17 0.414854 1 Cs dxz
29 0.321117 1 Cs dxz 13 -0.282221 1 Cs py
16 0.258523 1 Cs dxy 28 0.198901 1 Cs dxy
8 0.119499 1 Cs pz 7 0.076953 1 Cs py
Vector 17 Occ=0.000000D+00 E=-1.101631D-01
MO Center= -1.7D+00, 1.0D-06, -5.6D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.714554 1 Cs dxy 13 -0.599906 1 Cs py
23 -0.455869 1 Cs dxz 14 0.372339 1 Cs pz
16 0.338396 1 Cs dxy 28 0.229281 1 Cs dxy
17 -0.216164 1 Cs dxz 7 0.160915 1 Cs py
29 -0.147841 1 Cs dxz 8 -0.099957 1 Cs pz
Vector 18 Occ=0.000000D+00 E=-9.395168D-02
MO Center= 1.3D+00, -6.3D-07, 3.7D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.145951 1 Cs s 4 -1.397189 1 Cs s
12 0.649142 1 Cs px 21 0.624027 1 Cs dxx
30 -0.591296 1 Cs dyy 32 -0.581197 1 Cs dzz
42 -0.367281 2 N s 3 0.243779 1 Cs s
24 -0.238770 1 Cs dyy 26 -0.233727 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.418059D-02
MO Center= -1.3D+00, -1.6D-08, 9.6D-09, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.959595 1 Cs s 4 -15.907267 1 Cs s
3 5.112131 1 Cs s 27 -3.582776 1 Cs dxx
30 -3.463693 1 Cs dyy 32 -3.442550 1 Cs dzz
2 -1.611937 1 Cs s 24 1.366692 1 Cs dyy
26 1.348004 1 Cs dzz 21 1.148909 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.578865D-02
MO Center= -6.0D-01, 1.5D-08, -7.0D-09, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.519849 1 Cs dxz 28 0.903176 1 Cs dxy
23 -0.807204 1 Cs dxz 22 -0.479651 1 Cs dxy
17 -0.384461 1 Cs dxz 16 -0.228433 1 Cs dxy
49 0.068936 2 N pz 14 -0.066234 1 Cs pz
48 0.041013 2 N py 13 -0.039291 1 Cs py
Vector 21 Occ=0.000000D+00 E=-4.457138D-02
MO Center= -5.4D-01, 2.8D-07, -1.7D-07, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.520961 1 Cs dxy 29 -0.903824 1 Cs dxz
22 -0.791793 1 Cs dxy 23 0.470547 1 Cs dxz
16 -0.374445 1 Cs dxy 17 0.222544 1 Cs dxz
48 0.085526 2 N py 13 -0.057700 1 Cs py
49 -0.050772 2 N pz 44 -0.047830 2 N py
Vector 22 Occ=0.000000D+00 E=-4.052560D-02
MO Center= -5.3D-01, 1.1D-07, -6.4D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.846637 1 Cs dyz 32 -0.808400 1 Cs dzz
30 0.799799 1 Cs dyy 25 -0.409344 1 Cs dyz
26 0.391221 1 Cs dzz 24 -0.386513 1 Cs dyy
19 -0.210882 1 Cs dyz 18 -0.200736 1 Cs dyy
20 0.199692 1 Cs dzz
Vector 23 Occ=0.000000D+00 E=-4.040609D-02
MO Center= -6.9D-01, 2.4D-07, -1.4D-07, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.373796 1 Cs dyz 32 0.752099 1 Cs dzz
25 -0.662981 1 Cs dyz 4 0.646196 1 Cs s
5 -0.633378 1 Cs s 27 -0.413552 1 Cs dxx
26 -0.395977 1 Cs dzz 19 -0.341321 1 Cs dyz
3 -0.282777 1 Cs s 21 0.258982 1 Cs dxx
Vector 24 Occ=0.000000D+00 E=-3.948613D-02
MO Center= -9.4D-01, 6.5D-07, -3.8D-07, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.667371 1 Cs s 4 -1.351055 1 Cs s
27 -1.260693 1 Cs dxx 31 -0.835575 1 Cs dyz
21 0.630978 1 Cs dxx 25 0.400568 1 Cs dyz
3 0.367849 1 Cs s 30 0.298157 1 Cs dyy
24 -0.240121 1 Cs dyy 18 -0.226605 1 Cs dyy
Vector 25 Occ=0.000000D+00 E= 3.803168D-03
MO Center= -5.7D-01, 1.4D-08, -8.4D-09, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -82.822321 1 Cs s 4 75.864897 1 Cs s
3 -30.271661 1 Cs s 27 18.123987 1 Cs dxx
30 18.055471 1 Cs dyy 32 18.048608 1 Cs dzz
2 12.192822 1 Cs s 21 -8.088644 1 Cs dxx
24 -7.984468 1 Cs dyy 26 -7.982937 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.416485D-02
MO Center= 9.9D-01, 5.3D-07, -3.1D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 16.025147 1 Cs s 4 -13.929102 1 Cs s
3 4.462744 1 Cs s 30 -3.596225 1 Cs dyy
32 -3.589997 1 Cs dzz 27 -3.405302 1 Cs dxx
46 2.000647 2 N s 2 -1.822449 1 Cs s
47 -1.662230 2 N px 42 -1.346528 2 N s
Vector 27 Occ=0.000000D+00 E= 3.968732D-02
MO Center= 2.5D+00, -2.1D-05, 1.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.354121 2 N py 49 -0.796303 2 N pz
28 -0.784290 1 Cs dxy 44 -0.470950 2 N py
29 0.461248 1 Cs dxz 13 -0.458928 1 Cs py
22 -0.369341 1 Cs dxy 45 0.277131 2 N pz
14 0.269854 1 Cs pz 23 0.217140 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.023973D-02
MO Center= 8.3D-01, 2.0D-05, -1.2D-05, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 95.121151 1 Cs s 4 -72.590673 1 Cs s
30 -22.073103 1 Cs dyy 32 -22.078205 1 Cs dzz
27 -21.261751 1 Cs dxx 3 19.552603 1 Cs s
2 -7.273127 1 Cs s 21 5.088715 1 Cs dxx
24 4.784847 1 Cs dyy 26 4.785632 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.305233D-02
MO Center= 2.5D+00, 4.3D-08, -3.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.340559 2 N pz 48 0.788226 2 N py
29 -0.760404 1 Cs dxz 14 -0.460903 1 Cs pz
28 -0.447069 1 Cs dxy 45 -0.406684 2 N pz
23 -0.381128 1 Cs dxz 13 -0.271027 1 Cs py
44 -0.238935 2 N py 22 -0.224150 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.489941D-02
MO Center= 1.5D+00, 7.0D-07, -4.2D-07, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 96.007520 1 Cs s 4 -76.161470 1 Cs s
27 -22.615712 1 Cs dxx 3 22.477058 1 Cs s
30 -21.823284 1 Cs dyy 32 -21.816312 1 Cs dzz
2 -8.472932 1 Cs s 24 5.630622 1 Cs dyy
26 5.628737 1 Cs dzz 21 5.422221 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.426663D-01
MO Center= -5.4D-01, 5.8D-08, -3.4D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.374942 1 Cs py 7 -0.931927 1 Cs py
11 -0.807248 1 Cs pz 8 0.547146 1 Cs pz
13 -0.489323 1 Cs py 14 0.287326 1 Cs pz
48 -0.166824 2 N py 28 0.124967 1 Cs dxy
49 0.097892 2 N pz 29 -0.073338 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.432656D-01
MO Center= -5.4D-01, 3.1D-08, -1.9D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.373983 1 Cs pz 8 -0.931403 1 Cs pz
10 0.806680 1 Cs py 7 -0.546839 1 Cs py
14 -0.480610 1 Cs pz 13 -0.282135 1 Cs py
49 -0.183020 2 N pz 29 0.138729 1 Cs dxz
48 -0.107504 2 N py 28 0.081481 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.024434D-01
MO Center= -3.3D-01, -1.8D-07, 1.0D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.251889 1 Cs s 4 -2.621646 1 Cs s
42 1.487835 2 N s 3 1.298037 1 Cs s
32 -1.187436 1 Cs dzz 30 -1.162802 1 Cs dyy
46 -1.014916 2 N s 9 0.861856 1 Cs px
20 -0.711879 1 Cs dzz 27 -0.708131 1 Cs dxx
Vector 34 Occ=0.000000D+00 E= 2.077661D-01
MO Center= -5.3D-01, -3.6D-08, 2.1D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.799883 1 Cs dyy 20 -0.796546 1 Cs dzz
19 0.777475 1 Cs dyz 24 -0.721387 1 Cs dyy
26 0.717317 1 Cs dzz 25 -0.700784 1 Cs dyz
30 0.295839 1 Cs dyy 32 -0.292888 1 Cs dzz
31 0.286765 1 Cs dyz
Vector 35 Occ=0.000000D+00 E= 2.078258D-01
MO Center= -5.2D-01, -3.8D-08, 2.3D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.591553 1 Cs dyz 25 -1.435023 1 Cs dyz
31 0.587674 1 Cs dyz 18 -0.420973 1 Cs dyy
24 0.389885 1 Cs dyy 20 0.353606 1 Cs dzz
26 -0.308392 1 Cs dzz 30 -0.177225 1 Cs dyy
32 0.108735 1 Cs dzz 42 0.107145 2 N s
Vector 36 Occ=0.000000D+00 E= 2.117239D-01
MO Center= -5.3D-01, 4.4D-08, -2.6D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.537620 1 Cs dxy 22 -1.442316 1 Cs dxy
17 -0.906170 1 Cs dxz 23 0.850003 1 Cs dxz
28 0.456000 1 Cs dxy 29 -0.268751 1 Cs dxz
48 0.167789 2 N py 49 -0.098867 2 N pz
13 -0.049632 1 Cs py 57 0.034057 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.130392D-01
MO Center= -5.3D-01, 5.3D-09, -3.2D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535491 1 Cs dxz 23 -1.445670 1 Cs dxz
16 0.904915 1 Cs dxy 22 -0.851982 1 Cs dxy
29 0.453048 1 Cs dxz 28 0.266981 1 Cs dxy
49 0.171704 2 N pz 48 0.101208 2 N py
14 -0.047869 1 Cs pz 58 0.036004 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.834148D-01
MO Center= -7.4D-02, -2.6D-08, 1.5D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.571401 1 Cs s 4 -25.862083 1 Cs s
3 13.762497 1 Cs s 27 -9.400528 1 Cs dxx
30 -9.264780 1 Cs dyy 32 -9.264652 1 Cs dzz
2 -7.122213 1 Cs s 15 -2.872647 1 Cs dxx
18 -2.317286 1 Cs dyy 20 -2.313134 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.055156D-01
MO Center= -5.6D-01, -1.3D-08, 7.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.054295 1 Cs s 4 -21.693066 1 Cs s
3 12.754146 1 Cs s 30 -7.811909 1 Cs dyy
32 -7.811019 1 Cs dzz 27 -7.595994 1 Cs dxx
2 -6.902942 1 Cs s 18 -2.546630 1 Cs dyy
20 -2.543545 1 Cs dzz 15 -2.097759 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.252811D-01
MO Center= 2.7D+00, -4.2D-08, 2.5D-08, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.434462 2 N s 4 3.397010 1 Cs s
46 -3.306693 2 N s 38 -3.228785 2 N s
5 -2.657705 1 Cs s 59 -1.644860 2 N dyy
61 -1.644271 2 N dzz 56 -1.632962 2 N dxx
3 -1.366574 1 Cs s 27 0.979661 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.507059D-01
MO Center= 2.8D+00, -1.6D-08, 1.0D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.490743 2 N pz 44 0.883725 2 N py
49 -0.854156 2 N pz 41 -0.732503 2 N pz
48 -0.506341 2 N py 40 -0.434289 2 N py
29 0.303362 1 Cs dxz 37 -0.223850 2 N pz
28 0.179824 1 Cs dxy 14 0.149741 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 6.688377D-01
MO Center= 2.8D+00, 3.1D-07, -1.8D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469569 2 N py 45 -0.871254 2 N pz
48 -0.829446 2 N py 40 -0.769833 2 N py
49 0.491757 2 N pz 41 0.456349 2 N pz
28 0.291689 1 Cs dxy 36 -0.227645 2 N py
29 -0.172943 1 Cs dxz 13 0.144506 1 Cs py
Vector 43 Occ=0.000000D+00 E= 6.876485D-01
MO Center= 2.9D+00, -3.5D-07, 2.1D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.314042 1 Cs s 4 -2.202457 1 Cs s
43 -1.719846 2 N px 27 -0.891996 1 Cs dxx
39 0.869174 2 N px 30 -0.782694 1 Cs dyy
32 -0.782570 1 Cs dzz 47 0.741608 2 N px
3 0.674628 1 Cs s 42 -0.502777 2 N s
Vector 44 Occ=0.000000D+00 E= 8.552866D-01
MO Center= 2.9D+00, 7.1D-08, -4.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.833055 2 N dyz 59 0.756048 2 N dyy
61 -0.756162 2 N dzz 25 -0.030051 1 Cs dyz
24 -0.027276 1 Cs dyy 26 0.027271 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 8.623092D-01
MO Center= 2.9D+00, 1.4D-07, -8.3D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.513829 2 N dyz 59 -0.420526 2 N dyy
61 0.413394 2 N dzz 5 -0.111289 1 Cs s
4 0.091657 1 Cs s 3 -0.065704 1 Cs s
25 -0.054137 1 Cs dyz 42 0.053890 2 N s
46 -0.045683 2 N s 56 -0.032569 2 N dxx
Vector 46 Occ=0.000000D+00 E= 8.942709D-01
MO Center= 2.9D+00, -1.3D-07, 7.8D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.491779 2 N dxy 58 -0.882291 2 N dxz
22 0.257724 1 Cs dxy 23 -0.152431 1 Cs dxz
48 -0.136004 2 N py 44 0.126780 2 N py
10 0.085521 1 Cs py 16 -0.085791 1 Cs dxy
49 0.080443 2 N pz 45 -0.074987 2 N pz
Vector 47 Occ=0.000000D+00 E= 8.973103D-01
MO Center= 2.9D+00, -5.7D-08, 3.4D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.492276 2 N dxz 57 0.882590 2 N dxy
23 0.260589 1 Cs dxz 22 0.154118 1 Cs dxy
49 -0.134248 2 N pz 45 0.120494 2 N pz
11 0.086510 1 Cs pz 17 -0.086730 1 Cs dxz
48 -0.079394 2 N py 44 0.071260 2 N py
Vector 48 Occ=0.000000D+00 E= 9.537969D-01
MO Center= 2.6D+00, 2.3D-09, -1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.095266 1 Cs s 3 3.778509 1 Cs s
4 -3.671061 1 Cs s 2 -1.417631 1 Cs s
30 -1.193840 1 Cs dyy 32 -1.193874 1 Cs dzz
27 -1.126047 1 Cs dxx 56 1.090393 2 N dxx
15 -1.081149 1 Cs dxx 18 -1.038395 1 Cs dyy
Vector 49 Occ=0.000000D+00 E= 1.229293D+00
MO Center= -3.9D-01, -1.5D-09, 8.7D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.263046 1 Cs s 5 22.849650 1 Cs s
4 -14.935867 1 Cs s 2 -10.242457 1 Cs s
15 -6.414185 1 Cs dxx 18 -6.432263 1 Cs dyy
20 -6.432280 1 Cs dzz 27 -5.350617 1 Cs dxx
30 -5.342780 1 Cs dyy 32 -5.342969 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.916294D+00
MO Center= 2.9D+00, 1.0D-08, -6.0D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.497470 2 N s 56 -2.757279 2 N dxx
59 -2.737647 2 N dyy 61 -2.741523 2 N dzz
46 -1.968044 2 N s 38 -1.695366 2 N s
4 1.628313 1 Cs s 5 -1.277253 1 Cs s
3 -0.681924 1 Cs s 27 0.479151 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.597535D+00
MO Center= 2.9D+00, -8.7D-10, 3.3D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.363430 2 N pz 37 -1.109935 2 N pz
40 0.814002 2 N py 45 -0.802633 2 N pz
36 -0.662734 2 N py 44 -0.479185 2 N py
49 0.341733 2 N pz 48 0.204025 2 N py
29 -0.109123 1 Cs dxz 28 -0.065149 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.617968D+00
MO Center= 2.9D+00, -2.2D-08, 1.3D-08, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.350354 2 N py 36 -1.115816 2 N py
41 -0.806312 2 N pz 44 -0.792505 2 N py
37 0.666192 2 N pz 45 0.473221 2 N pz
48 0.338057 2 N py 49 -0.201856 2 N pz
28 -0.107762 1 Cs dxy 29 0.064346 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.663857D+00
MO Center= 2.9D+00, 1.4D-08, -8.2D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.587262 2 N px 35 -1.296496 2 N px
43 -0.936973 2 N px 5 0.640958 1 Cs s
4 -0.364743 1 Cs s 47 0.347634 2 N px
3 -0.311284 1 Cs s 27 -0.189213 1 Cs dxx
2 0.173847 1 Cs s 30 -0.158017 1 Cs dyy
Vector 54 Occ=0.000000D+00 E= 4.453606D+00
MO Center= 2.9D+00, 1.4D-10, -6.6D-10, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.644669 2 N dyz 60 -0.759784 2 N dyz
55 0.587043 2 N dzz 53 -0.424428 2 N dyy
61 -0.252495 2 N dzz 59 0.215021 2 N dyy
50 -0.146012 2 N dxx 3 -0.114853 1 Cs s
56 0.094779 2 N dxx 42 -0.071739 2 N s
Vector 55 Occ=0.000000D+00 E= 4.462258D+00
MO Center= 2.9D+00, 9.7D-09, -4.8D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.018755 2 N dyz 53 0.835380 2 N dyy
55 -0.825396 2 N dzz 60 -0.472629 2 N dyz
59 -0.386781 2 N dyy 61 0.384087 2 N dzz
Vector 56 Occ=0.000000D+00 E= 4.495943D+00
MO Center= 2.9D+00, -9.8D-09, 5.8D-09, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.682038 2 N dxz 51 0.986960 2 N dxy
58 -0.785499 2 N dxz 57 -0.460898 2 N dxy
23 -0.079232 1 Cs dxz 22 -0.046490 1 Cs dxy
49 0.028843 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.520092D+00
MO Center= 2.9D+00, -2.0D-08, 1.2D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.682042 2 N dxy 52 -0.986963 2 N dxz
57 -0.785733 2 N dxy 58 0.461044 2 N dxz
22 -0.079418 1 Cs dxy 23 0.046601 1 Cs dxz
48 0.028524 2 N py
Vector 58 Occ=0.000000D+00 E= 4.553008D+00
MO Center= 2.9D+00, 1.7D-08, -1.0D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.119720 2 N dxx 3 0.847441 1 Cs s
53 -0.621259 2 N dyy 56 -0.593421 2 N dxx
55 -0.498498 2 N dzz 2 -0.407071 1 Cs s
46 -0.262696 2 N s 59 0.251332 2 N dyy
42 0.249971 2 N s 54 0.231396 2 N dyz
Vector 59 Occ=0.000000D+00 E= 1.224889D+01
MO Center= 2.9D+00, 8.8D-11, -5.2D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.327491 2 N s 42 4.792063 2 N s
50 -3.209510 2 N dxx 53 -3.212002 2 N dyy
55 -3.210405 2 N dzz 56 -2.269476 2 N dxx
59 -2.263643 2 N dyy 61 -2.264723 2 N dzz
34 -1.881006 2 N s 46 -0.897535 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043322D+01
MO Center= -5.3D-01, 4.5D-13, 2.5D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.671871 1 Cs s 3 5.438134 1 Cs s
4 -3.971719 1 Cs s 1 -1.721426 1 Cs s
15 -1.538790 1 Cs dxx 18 -1.539552 1 Cs dyy
20 -1.539552 1 Cs dzz 2 -1.450246 1 Cs s
27 -1.312946 1 Cs dxx 30 -1.313961 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.833537D+01
MO Center= 2.9D+00, 1.6D-11, -9.4D-12, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315255 2 N s 42 5.053888 2 N s
34 -4.253542 2 N s 33 2.599051 2 N s
50 -2.376225 2 N dxx 53 -2.378473 2 N dyy
55 -2.378494 2 N dzz 56 -2.202155 2 N dxx
59 -2.196159 2 N dyy 61 -2.196191 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.503896D+01
MO Center= 2.9D+00, 5.1D-12, -3.2D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560508 2 N s 34 0.458141 2 N s
42 0.028496 2 N s 38 0.025632 2 N s
Vector 2 Occ=1.000000D+00 E=-1.318379D+00
MO Center= -5.3D-01, -1.2D-09, 6.8D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.822619 1 Cs s 3 0.570726 1 Cs s
1 -0.514198 1 Cs s 5 0.250444 1 Cs s
4 -0.186989 1 Cs s 27 -0.057493 1 Cs dxx
30 -0.057477 1 Cs dyy 32 -0.057474 1 Cs dzz
15 -0.046081 1 Cs dxx 18 -0.043692 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-9.513267D-01
MO Center= 2.8D+00, -2.7D-08, 1.6D-08, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.609975 2 N s 42 0.414296 2 N s
34 -0.199762 2 N s 33 -0.128577 2 N s
59 0.032850 2 N dyy 6 0.030662 1 Cs px
2 -0.028551 1 Cs s 46 0.027609 2 N s
56 0.026729 2 N dxx
Vector 4 Occ=1.000000D+00 E=-7.711133D-01
MO Center= -5.3D-01, -1.7D-09, 1.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.781442 1 Cs py 8 -0.461250 1 Cs pz
10 0.109947 1 Cs py 11 -0.064897 1 Cs pz
Vector 5 Occ=1.000000D+00 E=-7.708523D-01
MO Center= -5.3D-01, -1.1D-09, 6.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.781581 1 Cs pz 7 0.461332 1 Cs py
11 0.109763 1 Cs pz 10 0.064788 1 Cs py
Vector 6 Occ=1.000000D+00 E=-7.688464D-01
MO Center= -5.1D-01, -7.2D-09, 4.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.903780 1 Cs px 9 0.129115 1 Cs px
38 -0.043873 2 N s
Vector 7 Occ=1.000000D+00 E=-5.025524D-01
MO Center= 2.8D+00, -1.9D-08, 1.1D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.436891 2 N px 39 0.430208 2 N px
35 0.298017 2 N px 5 0.145353 1 Cs s
6 0.114427 1 Cs px 2 0.092451 1 Cs s
4 -0.090324 1 Cs s 47 0.058041 2 N px
38 0.055483 2 N s 3 -0.051085 1 Cs s
Vector 8 Occ=0.000000D+00 E=-2.874450D-01
MO Center= 2.8D+00, -1.3D-07, 7.8D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.372948 2 N py 40 0.342191 2 N py
36 0.224092 2 N py 45 -0.220165 2 N pz
41 -0.202005 2 N pz 48 0.146886 2 N py
37 -0.132292 2 N pz 49 -0.086717 2 N pz
22 0.060365 1 Cs dxy 23 -0.035636 1 Cs dxz
Vector 9 Occ=0.000000D+00 E=-2.439121D-01
MO Center= 2.8D+00, -6.9D-09, 4.1D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.360759 2 N pz 41 0.303737 2 N pz
49 0.219837 2 N pz 44 0.212972 2 N py
37 0.206688 2 N pz 40 0.179311 2 N py
48 0.129772 2 N py 36 0.122014 2 N py
23 0.092942 1 Cs dxz 17 0.055737 1 Cs dxz
Vector 10 Occ=0.000000D+00 E=-1.728142D-01
MO Center= -6.8D-01, 2.8D-07, -1.7D-07, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.100492 1 Cs s 5 -0.434447 1 Cs s
2 -0.378607 1 Cs s 3 -0.315561 1 Cs s
1 0.192822 1 Cs s 24 0.149125 1 Cs dyy
26 0.146177 1 Cs dzz 27 0.133495 1 Cs dxx
30 0.126615 1 Cs dyy 32 0.121308 1 Cs dzz
Vector 11 Occ=0.000000D+00 E=-1.143235D-01
MO Center= -1.5D+00, -2.5D-06, 1.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.704780 1 Cs px 21 -0.536498 1 Cs dxx
46 0.360454 2 N s 25 -0.287181 1 Cs dyz
42 -0.287105 2 N s 5 0.252089 1 Cs s
24 0.243751 1 Cs dyy 47 -0.242127 2 N px
4 -0.231549 1 Cs s 6 -0.198999 1 Cs px
Vector 12 Occ=0.000000D+00 E=-1.128545D-01
MO Center= -5.3D-01, 1.3D-06, -7.7D-07, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.570579 1 Cs dyz 24 0.521219 1 Cs dyy
26 -0.521817 1 Cs dzz 19 0.277195 1 Cs dyz
18 0.253128 1 Cs dyy 20 -0.253314 1 Cs dzz
31 0.206420 1 Cs dyz 30 0.188532 1 Cs dyy
32 -0.188657 1 Cs dzz
Vector 13 Occ=0.000000D+00 E=-1.127641D-01
MO Center= -6.1D-01, 6.5D-07, -3.9D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.001445 1 Cs dyz 19 0.486435 1 Cs dyz
31 0.358805 1 Cs dyz 26 0.334778 1 Cs dzz
24 -0.212750 1 Cs dyy 12 0.199968 1 Cs px
20 0.156619 1 Cs dzz 21 -0.154690 1 Cs dxx
46 0.125860 2 N s 18 -0.109186 1 Cs dyy
Vector 14 Occ=0.000000D+00 E=-1.099102D-01
MO Center= -1.7D+00, -8.0D-08, 4.5D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.791795 1 Cs dxy 13 -0.544798 1 Cs py
23 -0.468624 1 Cs dxz 16 0.376944 1 Cs dxy
14 0.322538 1 Cs pz 28 0.282732 1 Cs dxy
17 -0.223093 1 Cs dxz 29 -0.167394 1 Cs dxz
7 0.149741 1 Cs py 8 -0.088652 1 Cs pz
Vector 15 Occ=0.000000D+00 E=-1.091816D-01
MO Center= -1.7D+00, -1.3D-06, 7.9D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.776337 1 Cs dxz 14 -0.555629 1 Cs pz
22 0.459717 1 Cs dxy 17 0.367496 1 Cs dxz
13 -0.328765 1 Cs py 29 0.285366 1 Cs dxz
16 0.217620 1 Cs dxy 28 0.168929 1 Cs dxy
8 0.155819 1 Cs pz 7 0.092200 1 Cs py
Vector 16 Occ=0.000000D+00 E=-1.075196D-01
MO Center= 7.4D-01, 2.3D-06, -1.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.659209 1 Cs dxy 13 0.638840 1 Cs py
23 -0.389356 1 Cs dxz 14 -0.377069 1 Cs pz
16 0.323795 1 Cs dxy 28 0.290188 1 Cs dxy
17 -0.191241 1 Cs dxz 29 -0.171354 1 Cs dxz
7 -0.161574 1 Cs py 44 -0.122588 2 N py
Vector 17 Occ=0.000000D+00 E=-1.021101D-01
MO Center= 6.5D-01, 4.0D-07, -2.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.719968 1 Cs dxz 14 0.636624 1 Cs pz
22 0.425019 1 Cs dxy 13 0.375889 1 Cs py
17 0.346494 1 Cs dxz 29 0.246915 1 Cs dxz
16 0.204550 1 Cs dxy 8 -0.159726 1 Cs pz
28 0.145798 1 Cs dxy 45 -0.137581 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.449699D-02
MO Center= 1.4D+00, 9.0D-07, -5.3D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.975044 1 Cs s 4 -2.246183 1 Cs s
32 -0.782585 1 Cs dzz 30 -0.771300 1 Cs dyy
21 0.669547 1 Cs dxx 12 0.569480 1 Cs px
3 0.512772 1 Cs s 42 -0.430224 2 N s
18 -0.197991 1 Cs dyy 20 -0.195270 1 Cs dzz
Vector 19 Occ=0.000000D+00 E=-6.198103D-02
MO Center= -1.2D+00, -5.4D-08, 3.2D-08, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.568623 1 Cs s 4 -17.325001 1 Cs s
3 5.618109 1 Cs s 27 -3.885148 1 Cs dxx
32 -3.850226 1 Cs dzz 30 -3.810470 1 Cs dyy
2 -1.813051 1 Cs s 26 1.518578 1 Cs dzz
24 1.493698 1 Cs dyy 21 1.251386 1 Cs dxx
Vector 20 Occ=0.000000D+00 E=-4.290160D-02
MO Center= -4.7D-01, -1.6D-07, 9.3D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.522441 1 Cs dxy 29 -0.900253 1 Cs dxz
22 -0.782337 1 Cs dxy 23 0.462568 1 Cs dxz
16 -0.372520 1 Cs dxy 17 0.220255 1 Cs dxz
48 0.093816 2 N py 44 -0.055298 2 N py
49 -0.055424 2 N pz 13 -0.043783 1 Cs py
Vector 21 Occ=0.000000D+00 E=-3.956859D-02
MO Center= -4.2D-01, 8.1D-09, 8.7D-09, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.552859 1 Cs dxz 28 0.918166 1 Cs dxy
23 -0.741897 1 Cs dxz 22 -0.438709 1 Cs dxy
17 -0.359601 1 Cs dxz 16 -0.212647 1 Cs dxy
49 0.055639 2 N pz 45 -0.051752 2 N pz
41 -0.033758 2 N pz 48 0.032952 2 N py
Vector 22 Occ=0.000000D+00 E=-3.869121D-02
MO Center= -1.0D+00, -1.2D-06, 6.9D-07, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.796978 1 Cs s 27 -1.379694 1 Cs dxx
4 -1.358346 1 Cs s 21 0.690217 1 Cs dxx
31 -0.507856 1 Cs dyz 3 0.295890 1 Cs s
24 -0.247843 1 Cs dyy 25 0.240283 1 Cs dyz
15 0.237154 1 Cs dxx 30 0.228204 1 Cs dyy
Vector 23 Occ=0.000000D+00 E=-3.667139D-02
MO Center= -5.3D-01, -2.9D-07, 1.2D-07, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.028019 1 Cs dyz 32 -0.803659 1 Cs dzz
30 0.701243 1 Cs dyy 25 -0.479160 1 Cs dyz
26 0.366821 1 Cs dzz 24 -0.334704 1 Cs dyy
5 0.324545 1 Cs s 4 -0.282485 1 Cs s
19 -0.252748 1 Cs dyz 18 -0.202519 1 Cs dyy
Vector 24 Occ=0.000000D+00 E=-3.661513D-02
MO Center= -5.8D-01, -6.1D-08, 9.2D-08, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.129900 1 Cs s 4 -2.737234 1 Cs s
31 1.414995 1 Cs dyz 27 -0.996871 1 Cs dxx
30 -0.995417 1 Cs dyy 3 0.915148 1 Cs s
25 -0.659625 1 Cs dyz 21 0.430819 1 Cs dxx
24 0.393511 1 Cs dyy 19 -0.348151 1 Cs dyz
Vector 25 Occ=0.000000D+00 E= 4.755606D-03
MO Center= -3.7D-01, 4.3D-08, -2.5D-08, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -81.389564 1 Cs s 4 74.089778 1 Cs s
3 -29.473877 1 Cs s 27 17.766703 1 Cs dxx
30 17.791149 1 Cs dyy 32 17.801870 1 Cs dzz
2 11.870030 1 Cs s 21 -8.014994 1 Cs dxx
24 -7.729941 1 Cs dyy 26 -7.733756 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 2.017253D-02
MO Center= 9.8D-01, -3.1D-07, 1.8D-07, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.989199 1 Cs s 4 -30.039380 1 Cs s
3 10.555176 1 Cs s 27 -7.565995 1 Cs dxx
30 -7.507342 1 Cs dyy 32 -7.519983 1 Cs dzz
2 -4.235961 1 Cs s 24 2.771878 1 Cs dyy
26 2.775224 1 Cs dzz 46 2.444457 2 N s
Vector 27 Occ=0.000000D+00 E= 3.804651D-02
MO Center= 2.5D+00, 8.9D-06, -5.3D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.345026 2 N py 49 -0.794697 2 N pz
28 -0.789612 1 Cs dxy 44 -0.480476 2 N py
29 0.466502 1 Cs dxz 13 -0.450700 1 Cs py
22 -0.360737 1 Cs dxy 45 0.283902 2 N pz
14 0.266290 1 Cs pz 23 0.213143 1 Cs dxz
Vector 28 Occ=0.000000D+00 E= 4.018750D-02
MO Center= 1.5D+00, -8.4D-06, 4.9D-06, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.706551 1 Cs s 4 -54.262224 1 Cs s
30 -17.030635 1 Cs dyy 32 -17.022419 1 Cs dzz
27 -16.042669 1 Cs dxx 3 13.581580 1 Cs s
2 -4.970272 1 Cs s 21 3.517840 1 Cs dxx
24 3.287908 1 Cs dyy 26 3.285690 1 Cs dzz
Vector 29 Occ=0.000000D+00 E= 4.388984D-02
MO Center= 2.5D+00, -7.9D-08, 4.6D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.331403 2 N pz 48 0.786668 2 N py
29 -0.743540 1 Cs dxz 45 -0.510190 2 N pz
14 -0.438457 1 Cs pz 28 -0.439355 1 Cs dxy
23 -0.353880 1 Cs dxz 44 -0.301433 2 N py
13 -0.259067 1 Cs py 22 -0.209089 1 Cs dxy
Vector 30 Occ=0.000000D+00 E= 5.175544D-02
MO Center= 7.6D-01, -4.3D-07, 2.5D-07, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 110.469212 1 Cs s 4 -87.232196 1 Cs s
27 -25.842708 1 Cs dxx 3 25.547964 1 Cs s
30 -25.174479 1 Cs dyy 32 -25.179964 1 Cs dzz
2 -9.612335 1 Cs s 24 6.391958 1 Cs dyy
26 6.392874 1 Cs dzz 21 6.342739 1 Cs dxx
Vector 31 Occ=0.000000D+00 E= 1.431489D-01
MO Center= -5.4D-01, -8.4D-08, 4.9D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.372988 1 Cs py 7 -0.930466 1 Cs py
11 -0.811478 1 Cs pz 8 0.549934 1 Cs pz
13 -0.495896 1 Cs py 14 0.293091 1 Cs pz
48 -0.148265 2 N py 28 0.110842 1 Cs dxy
49 0.087625 2 N pz 29 -0.065492 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 1.441190D-01
MO Center= -5.3D-01, -5.5D-08, 3.3D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.372764 1 Cs pz 8 -0.929469 1 Cs pz
10 0.811346 1 Cs py 7 -0.549345 1 Cs py
14 -0.499521 1 Cs pz 13 -0.295231 1 Cs py
49 -0.147481 2 N pz 29 0.100803 1 Cs dxz
48 -0.087170 2 N py 28 0.059597 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 2.005253D-01
MO Center= -3.5D-01, 1.9D-07, -1.1D-07, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.731388 1 Cs s 4 -4.515350 1 Cs s
3 2.035335 1 Cs s 30 -1.745401 1 Cs dyy
32 -1.732627 1 Cs dzz 42 1.327071 2 N s
27 -1.307122 1 Cs dxx 9 0.929479 1 Cs px
2 -0.924384 1 Cs s 46 -0.927784 2 N s
Vector 34 Occ=0.000000D+00 E= 2.081245D-01
MO Center= -5.3D-01, 4.5D-08, -2.4D-08, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.830672 1 Cs dzz 18 0.820100 1 Cs dyy
26 0.749872 1 Cs dzz 24 -0.741359 1 Cs dyy
19 0.650563 1 Cs dyz 25 -0.587799 1 Cs dyz
32 -0.323910 1 Cs dzz 30 0.291939 1 Cs dyy
31 0.242776 1 Cs dyz 5 0.064069 1 Cs s
Vector 35 Occ=0.000000D+00 E= 2.081342D-01
MO Center= -5.3D-01, 5.6D-08, -3.5D-08, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.649315 1 Cs dyz 25 -1.490195 1 Cs dyz
31 0.615231 1 Cs dyz 5 -0.491329 1 Cs s
20 0.365250 1 Cs dzz 4 0.339342 1 Cs s
26 -0.326121 1 Cs dzz 18 -0.284353 1 Cs dyy
24 0.260701 1 Cs dyy 32 0.243860 1 Cs dzz
Vector 36 Occ=0.000000D+00 E= 2.123044D-01
MO Center= -5.3D-01, -6.2D-08, 3.7D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.533628 1 Cs dxy 22 -1.440733 1 Cs dxy
17 -0.909872 1 Cs dxz 23 0.854761 1 Cs dxz
28 0.460273 1 Cs dxy 29 -0.273070 1 Cs dxz
48 0.161942 2 N py 49 -0.096080 2 N pz
13 -0.045551 1 Cs py 57 0.036115 2 N dxy
Vector 37 Occ=0.000000D+00 E= 2.125973D-01
MO Center= -5.3D-01, -8.9D-09, 5.1D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533689 1 Cs dxz 23 -1.442487 1 Cs dxz
16 0.909905 1 Cs dxy 22 -0.855796 1 Cs dxy
29 0.463318 1 Cs dxz 28 0.274878 1 Cs dxy
49 0.161141 2 N pz 48 0.095599 2 N py
14 -0.044464 1 Cs pz 58 0.031504 2 N dxz
Vector 38 Occ=0.000000D+00 E= 2.800552D-01
MO Center= -8.3D-02, 1.3D-08, -7.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.198241 1 Cs s 4 -23.785128 1 Cs s
3 12.362469 1 Cs s 27 -8.649678 1 Cs dxx
30 -8.451234 1 Cs dyy 32 -8.450279 1 Cs dzz
2 -6.336614 1 Cs s 15 -2.665123 1 Cs dxx
18 -2.017537 1 Cs dyy 20 -2.016886 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 3.044369D-01
MO Center= -6.2D-01, 1.6D-08, -9.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 36.805533 1 Cs s 4 -23.961335 1 Cs s
3 14.031414 1 Cs s 30 -8.704959 1 Cs dyy
32 -8.703676 1 Cs dzz 27 -8.472298 1 Cs dxx
2 -7.589382 1 Cs s 18 -2.764342 1 Cs dyy
20 -2.764007 1 Cs dzz 15 -2.375597 1 Cs dxx
Vector 40 Occ=0.000000D+00 E= 5.220589D-01
MO Center= 2.7D+00, 1.1D-07, -6.2D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.619996 2 N s 4 3.762521 1 Cs s
46 -3.424927 2 N s 38 -3.275697 2 N s
5 -3.166649 1 Cs s 59 -1.698271 2 N dyy
61 -1.696478 2 N dzz 56 -1.676250 2 N dxx
3 -1.511023 1 Cs s 27 1.100105 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 6.712320D-01
MO Center= 2.8D+00, -3.7D-07, 2.2D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.469635 2 N py 45 -0.868007 2 N pz
48 -0.840374 2 N py 40 -0.789121 2 N py
49 0.496354 2 N pz 41 0.466080 2 N pz
28 0.294302 1 Cs dxy 36 -0.224385 2 N py
29 -0.173821 1 Cs dxz 13 0.146102 1 Cs py
Vector 42 Occ=0.000000D+00 E= 6.867392D-01
MO Center= 2.8D+00, 3.4D-08, -1.8D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.470281 2 N pz 44 0.868387 2 N py
49 -0.849601 2 N pz 41 -0.812139 2 N pz
48 -0.501791 2 N py 40 -0.479668 2 N py
29 0.291913 1 Cs dxz 37 -0.216896 2 N pz
28 0.172413 1 Cs dxy 14 0.146209 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 6.913289D-01
MO Center= 2.9D+00, 3.7D-07, -2.2D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.373214 1 Cs s 4 -2.242335 1 Cs s
43 -1.712540 2 N px 27 -0.908540 1 Cs dxx
39 0.884549 2 N px 30 -0.796129 1 Cs dyy
32 -0.796163 1 Cs dzz 47 0.735538 2 N px
3 0.702930 1 Cs s 42 -0.547381 2 N s
Vector 44 Occ=0.000000D+00 E= 8.808008D-01
MO Center= 2.9D+00, -2.5D-07, 1.5D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.495850 2 N dyz 5 0.569039 1 Cs s
59 -0.505571 2 N dyy 4 -0.417663 1 Cs s
3 0.393413 1 Cs s 61 0.321846 2 N dzz
56 0.163712 2 N dxx 46 0.139603 2 N s
32 -0.135658 1 Cs dzz 2 -0.133315 1 Cs s
Vector 45 Occ=0.000000D+00 E= 8.846341D-01
MO Center= 2.9D+00, -9.0D-08, 5.3D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.839972 2 N dyz 59 0.759222 2 N dyy
61 -0.759407 2 N dzz 25 -0.029301 1 Cs dyz
24 -0.026471 1 Cs dyy 26 0.026500 1 Cs dzz
Vector 46 Occ=0.000000D+00 E= 8.948101D-01
MO Center= 2.9D+00, 2.5D-07, -1.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.497424 2 N dxy 58 -0.883911 2 N dxz
22 0.261448 1 Cs dxy 23 -0.154329 1 Cs dxz
48 -0.138413 2 N py 44 0.128695 2 N py
10 0.086797 1 Cs py 16 -0.087146 1 Cs dxy
49 0.081703 2 N pz 45 -0.075965 2 N pz
Vector 47 Occ=0.000000D+00 E= 9.197603D-01
MO Center= 2.9D+00, 5.9D-08, -3.5D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.499893 2 N dxz 57 0.885367 2 N dxy
23 0.255469 1 Cs dxz 22 0.150800 1 Cs dxy
49 -0.134405 2 N pz 45 0.122519 2 N pz
11 0.084796 1 Cs pz 17 -0.084085 1 Cs dxz
48 -0.079338 2 N py 44 0.072322 2 N py
Vector 48 Occ=0.000000D+00 E= 9.648744D-01
MO Center= 2.6D+00, -1.1D-08, 6.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.289524 1 Cs s 3 3.978651 1 Cs s
4 -3.784753 1 Cs s 2 -1.508819 1 Cs s
30 -1.240372 1 Cs dyy 32 -1.239761 1 Cs dzz
27 -1.171857 1 Cs dxx 15 -1.130390 1 Cs dxx
18 -1.089192 1 Cs dyy 20 -1.091610 1 Cs dzz
Vector 49 Occ=0.000000D+00 E= 1.229472D+00
MO Center= -3.8D-01, 8.6D-10, -5.0D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 24.225021 1 Cs s 5 22.818867 1 Cs s
4 -14.916218 1 Cs s 2 -10.226707 1 Cs s
15 -6.404167 1 Cs dxx 18 -6.422094 1 Cs dyy
20 -6.422004 1 Cs dzz 27 -5.344018 1 Cs dxx
30 -5.335428 1 Cs dyy 32 -5.335345 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 1.923849D+00
MO Center= 2.9D+00, -9.9D-09, 5.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.419133 2 N s 56 -2.739009 2 N dxx
59 -2.715696 2 N dyy 61 -2.721808 2 N dzz
46 -1.986355 2 N s 4 1.659048 1 Cs s
38 -1.648872 2 N s 5 -1.316986 1 Cs s
3 -0.607047 1 Cs s 27 0.486269 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.637203D+00
MO Center= 2.9D+00, 3.8D-08, -2.3D-08, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.347190 2 N py 36 -1.121346 2 N py
41 -0.795836 2 N pz 44 -0.785353 2 N py
37 0.662422 2 N pz 45 0.463933 2 N pz
48 0.336543 2 N py 49 -0.198807 2 N pz
28 -0.107147 1 Cs dxy 29 0.063295 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.672122D+00
MO Center= 2.9D+00, -3.0D-08, 1.8D-08, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.583500 2 N px 35 -1.297811 2 N px
43 -0.931110 2 N px 5 0.642649 1 Cs s
4 -0.364259 1 Cs s 47 0.346121 2 N px
3 -0.303738 1 Cs s 27 -0.189514 1 Cs dxx
2 0.169890 1 Cs s 30 -0.158490 1 Cs dyy
Vector 53 Occ=0.000000D+00 E= 3.694915D+00
MO Center= 2.9D+00, 5.2D-10, -2.0D-10, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.338124 2 N pz 37 -1.123936 2 N pz
40 0.790483 2 N py 45 -0.769758 2 N pz
36 -0.663953 2 N py 44 -0.454731 2 N py
49 0.331387 2 N pz 48 0.195765 2 N py
29 -0.105171 1 Cs dxz 28 -0.062129 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.544621D+00
MO Center= 2.9D+00, 1.7D-08, -1.0D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.320764 2 N dyz 53 -0.728451 2 N dyy
50 0.708347 2 N dxx 60 -0.603052 2 N dyz
3 0.536917 1 Cs s 56 -0.376312 2 N dxx
59 0.309691 2 N dyy 2 -0.257769 1 Cs s
46 -0.165776 2 N s 42 0.160204 2 N s
Vector 55 Occ=0.000000D+00 E= 4.555192D+00
MO Center= 2.9D+00, 5.8D-09, -5.1D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.679967 2 N dxy 52 -0.990517 2 N dxz
57 -0.774956 2 N dxy 58 0.456919 2 N dxz
22 -0.078492 1 Cs dxy 23 0.046280 1 Cs dxz
48 0.028695 2 N py
Vector 56 Occ=0.000000D+00 E= 4.565301D+00
MO Center= 2.9D+00, -3.3D-09, 3.7D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.947118 2 N dyz 55 -0.855946 2 N dzz
53 0.846745 2 N dyy 60 -0.431164 2 N dyz
61 0.389509 2 N dzz 59 -0.385581 2 N dyy
Vector 57 Occ=0.000000D+00 E= 4.604373D+00
MO Center= 2.9D+00, -2.1D-08, 1.6D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.074499 2 N dyz 50 -0.884359 2 N dxx
55 0.727161 2 N dzz 3 -0.662240 1 Cs s
60 -0.486063 2 N dyz 56 0.426234 2 N dxx
61 -0.339128 2 N dzz 2 0.317808 1 Cs s
46 0.182603 2 N s 18 0.179651 1 Cs dyy
Vector 58 Occ=0.000000D+00 E= 4.611982D+00
MO Center= 2.9D+00, 3.2D-09, -5.3D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.679960 2 N dxz 51 0.990513 2 N dxy
58 -0.771378 2 N dxz 57 -0.454807 2 N dxy
23 -0.077808 1 Cs dxz 22 -0.045876 1 Cs dxy
49 0.028348 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.230228D+01
MO Center= 2.9D+00, -1.2D-10, 6.8D-11, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.319560 2 N s 42 4.795081 2 N s
50 -3.205755 2 N dxx 53 -3.208936 2 N dyy
55 -3.209940 2 N dzz 56 -2.270312 2 N dxx
59 -2.262508 2 N dyy 61 -2.261936 2 N dzz
34 -1.876562 2 N s 46 -0.902347 2 N s
Vector 60 Occ=0.000000D+00 E= 2.043321D+01
MO Center= -5.3D-01, 6.7D-13, 1.3D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.671908 1 Cs s 3 5.438037 1 Cs s
4 -3.971720 1 Cs s 1 -1.721426 1 Cs s
15 -1.538775 1 Cs dxx 18 -1.539530 1 Cs dyy
20 -1.539530 1 Cs dzz 2 -1.450198 1 Cs s
27 -1.312947 1 Cs dxx 30 -1.313973 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.836834D+01
MO Center= 2.9D+00, -2.3D-11, 1.4D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322698 2 N s 42 5.061939 2 N s
34 -4.255704 2 N s 33 2.598827 2 N s
50 -2.379786 2 N dxx 53 -2.381755 2 N dyy
55 -2.381652 2 N dzz 56 -2.205386 2 N dxx
59 -2.199278 2 N dyy 61 -2.199269 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.954 0.999 0.998 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 17 16 15 14 18 19 21
overlap 0.987 1.000 0.988 0.962 0.994 0.982 0.995 0.997 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 23 24 22 25 26 27 28 29 30
overlap 1.000 0.993 0.963 0.975 0.984 0.970 0.999 0.974 0.977 0.972
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.991 0.997 0.990 1.000 1.000 0.992 0.993 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.981 1.000 1.000 0.981 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.725 0.999 1.000 1.000 0.727 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = -0.38159254 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 525.813762064601 0.000000000000
0.000000000000 0.000000000000 525.813762064601
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.731130 -17.674498 -12.223386 29.166754
1 0 1 0 -0.000000 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -15.104280 -130.822122 -100.881548 216.599389
2 1 1 0 0.000000 -0.000004 0.000005 0.000000
2 1 0 1 -0.000000 0.000002 -0.000003 0.000000
2 0 2 0 -15.787899 -8.240880 -7.547019 0.000000
2 0 1 1 -0.437838 -0.458071 0.020233 0.000000
2 0 0 2 -16.270914 -8.746232 -7.524681 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105973-perm/dft-m06-2x-105973.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 63.3 date: Wed Jul 1 10:22:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 64.6
Time prior to 1st pass: 64.7
Total DFT energy = -74.418967412380
One electron energy = -123.611447381569
Coulomb energy = 49.058324947741
Exchange-Corr. energy = -9.659813030195
Nuclear repulsion energy = 9.793968051643
Numeric. integr. density = 15.000002883258
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.985685 0.000000 0.000000 0.000065 -0.000000 -0.000000
2 N 5.446846 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 68.0 date: Wed Jul 1 10:22:24 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 69.1
Time prior to 1st pass: 69.1
Total DFT energy = -74.418967436300
One electron energy = -123.553319754536
Coulomb energy = 49.030326087835
Exchange-Corr. energy = -9.659584838741
Nuclear repulsion energy = 9.763611069141
Numeric. integr. density = 15.000002769791
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -1.005685 0.000000 0.000000 -0.000061 -0.000000 -0.000000
2 N 5.446846 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 72.4 date: Wed Jul 1 10:22:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 73.5
Time prior to 1st pass: 73.5
Total DFT energy = -74.418967712764
One electron energy = -123.582316778320
Coulomb energy = 49.044293148473
Exchange-Corr. energy = -9.659698303617
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.010000 0.000000 0.000001 0.000005 -0.000001
2 N 5.446846 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 76.8 date: Wed Jul 1 10:22:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 77.8
Time prior to 1st pass: 77.8
Total DFT energy = -74.418967712720
One electron energy = -123.582316778259
Coulomb energy = 49.044293148448
Exchange-Corr. energy = -9.659698303610
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 -0.010000 0.000000 0.000001 -0.000005 0.000001
2 N 5.446846 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 81.1 date: Wed Jul 1 10:22:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 82.2
Time prior to 1st pass: 82.2
Total DFT energy = -74.418967721649
One electron energy = -123.582316667442
Coulomb energy = 49.044293001861
Exchange-Corr. energy = -9.659698276768
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.010000 0.000001 -0.000001 0.000004
2 N 5.446846 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 85.4 date: Wed Jul 1 10:22:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 86.5
Time prior to 1st pass: 86.5
Total DFT energy = -74.418967721675
One electron energy = -123.582316667475
Coulomb energy = 49.044293001872
Exchange-Corr. energy = -9.659698276773
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 -0.010000 0.000001 0.000001 -0.000004
2 N 5.446846 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 89.9 date: Wed Jul 1 10:22:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 91.0
Time prior to 1st pass: 91.0
Total DFT energy = -74.418967435990
One electron energy = -123.553319753712
Coulomb energy = 49.030326087204
Exchange-Corr. energy = -9.659584838624
Nuclear repulsion energy = 9.763611069141
Numeric. integr. density = 15.000002769791
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 -0.000061 -0.000000 -0.000000
2 N 5.456846 0.000000 0.000000 0.000061 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 94.3 date: Wed Jul 1 10:22:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 95.4
Time prior to 1st pass: 95.4
Total DFT energy = -74.418967412158
One electron energy = -123.611447380963
Coulomb energy = 49.058324947277
Exchange-Corr. energy = -9.659813030115
Nuclear repulsion energy = 9.793968051643
Numeric. integr. density = 15.000002883258
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 0.000065 -0.000000 -0.000000
2 N 5.436846 0.000000 0.000000 -0.000065 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 98.8 date: Wed Jul 1 10:22:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 99.8
Time prior to 1st pass: 99.8
Total DFT energy = -74.418967712111
One electron energy = -123.582316777131
Coulomb energy = 49.044293147803
Exchange-Corr. energy = -9.659698303484
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 0.000001 -0.000005 0.000001
2 N 5.446846 0.010000 0.000000 -0.000001 0.000005 -0.000001
atom: 2 xyz: 2(-) wall time: 103.2 date: Wed Jul 1 10:23:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 104.4
Time prior to 1st pass: 104.4
Total DFT energy = -74.418967712156
One electron energy = -123.582316777193
Coulomb energy = 49.044293147828
Exchange-Corr. energy = -9.659698303492
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 0.000001 0.000005 -0.000001
2 N 5.446846 -0.010000 0.000000 -0.000001 -0.000005 0.000001
atom: 2 xyz: 3(+) wall time: 107.7 date: Wed Jul 1 10:23:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 108.7
Time prior to 1st pass: 108.7
Total DFT energy = -74.418967721067
One electron energy = -123.582316666347
Coulomb energy = 49.044293001227
Exchange-Corr. energy = -9.659698276647
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 0.000001 0.000001 -0.000004
2 N 5.446846 0.000000 0.010000 -0.000001 -0.000001 0.000004
atom: 2 xyz: 3(-) wall time: 112.0 date: Wed Jul 1 10:23:08 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Caching 1-el integrals
Time after variat. SCF: 113.1
Time prior to 1st pass: 113.1
Total DFT energy = -74.418967721040
One electron energy = -123.582316666314
Coulomb energy = 49.044293001216
Exchange-Corr. energy = -9.659698276643
Nuclear repulsion energy = 9.778754220700
Numeric. integr. density = 15.000002835334
Total iterative time = 1.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cs -0.995685 0.000000 0.000000 0.000001 -0.000001 0.000004
2 N 5.446846 0.000000 -0.010000 -0.000001 0.000001 -0.000004
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.0063 0.0000 0.0000 -0.0063 0.0000 0.0000
2 0.0000 0.0005 -0.0001 -0.0000 -0.0005 0.0001
3 0.0000 -0.0001 0.0004 -0.0000 0.0001 -0.0004
4 -0.0063 -0.0000 -0.0000 0.0063 0.0000 0.0000
5 0.0000 -0.0005 0.0001 0.0000 0.0005 -0.0001
6 0.0000 0.0001 -0.0004 0.0000 -0.0001 0.0004
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.0663 [ 5.1216]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0663 [ -0.3184]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 0.9570 [ 4.5967]
d_dipole_y/ = 0.0005 [ 0.0025]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.0430 [ 0.2065]
d_dipole_y/ = -0.0005 [ -0.0025]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0008 [ 0.0036]
d_dipole_z/ = 0.9585 [ 4.6041]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0008 [ -0.0036]
d_dipole_z/ = 0.0415 [ 0.1992]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-105973-perm/dft-m06-2x-105973.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-105973-perm/dft-m06-2x-105973.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105973-perm/dft-m06-2x-105973.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
--------------------------------------------------------------------------
Cs 1 -9.9568506D-01 0.0000000D+00 0.0000000D+00 1.3290510D+02
N 2 5.4468456D+00 0.0000000D+00 0.0000000D+00 1.4003070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.70591D-02
2 3.03643D-07 3.88942D-03
3 2.95123D-07 -7.32602D-04 3.03892D-03
4 -1.44978D-01 -3.01825D-06 -2.99235D-06 4.46645D-01
5 1.14733D-06 -1.19824D-02 2.24959D-03 2.88192D-06 3.69150D-02
6 1.17393D-06 2.26437D-03 -9.36223D-03 2.80105D-06 -6.95323D-03 2.88429D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.01 -0.01 -0.00 26.94 34.57 114.22
1 0.04082 0.01074 0.07089 0.00001 -0.00000 -0.02678
2 0.06011 -0.04961 -0.02709 -0.01334 0.02321 -0.00000
3 -0.03909 -0.06505 0.03237 -0.02322 -0.01335 -0.00000
4 0.04082 0.01074 0.07089 0.00001 -0.00000 0.25418
5 0.06006 -0.04964 -0.02708 0.12685 -0.22026 0.00000
6 -0.03916 -0.06502 0.03238 0.22026 0.12684 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.008 || 0.196 0.289 -0.188
2 -0.006 || -0.052 0.238 0.312
3 -0.004 || 0.340 -0.130 0.155
4 26.936 || 0.000 -0.036 -0.064
5 34.571 || -0.000 0.061 -0.035
6 114.219 || -0.218 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.008 || 0.006807 0.157 6.636 17.813
2 -0.006 || 0.006807 0.157 6.636 17.813
3 -0.004 || 0.006807 0.157 6.636 17.813
4 26.936 || 0.000230 0.005 0.225 0.603
5 34.571 || 0.000215 0.005 0.209 0.562
6 114.219 || 0.002062 0.048 2.010 5.396
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:7.7583D-37
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.70591D-02
2 -1.49372D-22 0.00000D+00
3 -9.95815D-23 0.00000D+00 0.00000D+00
4 -1.44978D-01 6.13575D-22 0.00000D+00 4.46645D-01
5 -1.53394D-22 2.51320D-18 0.00000D+00 9.45142D-22 0.00000D+00
6 -3.06788D-22 0.00000D+00 0.00000D+00 4.72571D-22 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.38159254 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 525.813762064601 0.000000000000
0.000000000000 0.000000000000 525.813762064601
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.114490 cm-1 ( 0.164721 K)
C= 0.114490 cm-1 ( 0.164721 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.163 kcal/mol ( 0.000260 au)
Thermal correction to Energy = 2.088 kcal/mol ( 0.003327 au)
Thermal correction to Enthalpy = 2.680 kcal/mol ( 0.004271 au)
Total Entropy = 60.927 cal/mol-K
- Translational = 40.846 cal/mol-K (mol. weight = 146.9082)
- Rotational = 16.886 cal/mol-K (symmetry # = 1)
- Vibrational = 3.195 cal/mol-K
Cv (constant volume heat capacity) = 6.903 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.937 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 0.00 114.22
1 0.00000 0.00000 0.00000 0.00000 0.08250 -0.02678
2 0.06134 0.00000 0.00000 0.06134 0.00000 0.00000
3 0.00000 0.08674 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.08250 0.25418
5 -0.18896 0.00000 0.00000 0.18896 0.00000 0.00000
6 0.00000 0.00000 0.26723 0.00000 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.000 0.243 0.001
2 0.000 || -0.000 0.000 0.399
3 0.000 || 0.000 -0.001 0.053
4 0.000 || -0.000 0.321 -0.000
5 0.000 || 0.396 0.000 0.000
6 114.219 || -0.218 -0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002558 0.059 2.494 6.694
2 0.000 || 0.006913 0.159 6.739 18.091
3 0.000 || 0.000123 0.003 0.120 0.321
4 0.000 || 0.004465 0.103 4.353 11.685
5 0.000 || 0.006807 0.157 6.636 17.813
6 114.219 || 0.002062 0.048 2.010 5.396
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 47.2s wall: 57.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cs Def2-TZVP 11 32 5s3p3d
N 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 9.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.99568506 0.00000000 0.00000000 2.223
2 5.44684562 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 112, 0 ) 0
number of -cosmo- surface points = 224
molecular surface = 104.036 angstrom**2
molecular volume = 75.484 angstrom**3
G(cav/disp) = 1.380 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 : 15
Alpha electrons : 8
Beta electrons : 7
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: 61
number of shells: 22
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.
--- ---------- --------- --------- ---------
Cs 2.60 123 14.0 590
N 0.65 49 15.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=Cs1N1 charge=1 mult=2
Time after variat. SCF: 118.1
Time prior to 1st pass: 118.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251474
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -74.4189677227 -8.42D+01 1.85D-06 4.76D-09 118.9
1.39D-07 4.36D-10
d= 0,ls=0.0,diis 2 -74.4189677382 -1.55D-08 1.21D-05 4.73D-09 119.5
8.49D-07 4.32D-10
d= 0,ls=0.0,diis 3 -74.4189678381 -9.99D-08 3.13D-05 4.57D-09 120.1
2.23D-06 4.30D-10
d= 0,ls=0.0,diis 4 -74.4189680889 -2.51D-07 1.16D-05 4.23D-09 120.8
9.70D-07 5.43D-10
d= 0,ls=0.0,diis 5 -74.4189681796 -9.07D-08 9.53D-05 4.27D-09 121.4
6.49D-06 7.40D-10
d= 0,ls=0.0,diis 6 -74.4189688332 -6.54D-07 4.07D-05 2.92D-09 122.1
2.73D-06 7.28D-10
d= 0,ls=0.0,diis 7 -74.4189690708 -2.38D-07 2.67D-04 2.29D-09 122.7
1.79D-05 4.86D-10
d= 0,ls=0.0,diis 8 -74.4189699184 -8.48D-07 1.08D-06 1.00D-08 123.4
3.33D-07 7.40D-09
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250546
Stack Space remaining (MW): 62.26 62258580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -74.5311667809 -1.12D-01 2.52D-03 1.04D-03 124.5
3.09D-03 8.42D-04
d= 0,ls=0.0,diis 2 -74.5324458600 -1.28D-03 6.67D-04 5.05D-05 125.3
7.06D-04 5.34D-05
d= 0,ls=0.0,diis 3 -74.5325211256 -7.53D-05 1.14D-04 5.31D-06 126.1
1.18D-04 5.44D-06
d= 0,ls=0.0,diis 4 -74.5325248680 -3.74D-06 1.90D-05 4.04D-07 126.9
1.86D-05 2.50D-07
d= 0,ls=0.0,diis 5 -74.5325244949 3.73D-07 4.74D-06 1.14D-08 127.7
5.11D-06 2.00D-08
Total DFT energy = -74.532524494942
One electron energy = -120.721640005040
Coulomb energy = 49.024318656318
Exchange-Corr. energy = -9.657873797522
Nuclear repulsion energy = 9.778766000565
COSMO energy = -2.956095349262
Numeric. integr. density = 15.000002853252
Total iterative time = 9.6s
COSMO solvation results
-----------------------
gas phase energy = -74.418969918416
sol phase energy = -74.532524494942
(electrostatic) solvation energy = 0.113554576526 ( 71.26 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.490494D+01
MO Center= 2.9D+00, 5.4D-11, -1.3D-11, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560296 2 N s 34 0.457549 2 N s
42 0.030790 2 N s 38 0.027413 2 N s
Vector 2 Occ=1.000000D+00 E=-1.095378D+00
MO Center= -5.3D-01, 1.9D-09, -2.3D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821316 1 Cs s 3 0.575835 1 Cs s
1 -0.514404 1 Cs s 5 0.274678 1 Cs s
4 -0.206654 1 Cs s 27 -0.063066 1 Cs dxx
30 -0.062929 1 Cs dyy 32 -0.062924 1 Cs dzz
15 -0.045290 1 Cs dxx 18 -0.045436 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-8.815671D-01
MO Center= 2.9D+00, 8.7D-08, -5.0D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.643499 2 N s 42 0.392065 2 N s
34 -0.206689 2 N s 33 -0.130406 2 N s
61 0.035307 2 N dzz 59 0.031413 2 N dyy
Vector 4 Occ=1.000000D+00 E=-5.486143D-01
MO Center= -4.8D-01, 6.8D-08, -4.5D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.898433 1 Cs px 9 0.129594 1 Cs px
39 -0.036920 2 N px 43 -0.034289 2 N px
38 -0.030263 2 N s 35 -0.025406 2 N px
Vector 5 Occ=1.000000D+00 E=-5.469045D-01
MO Center= -5.2D-01, 7.8D-09, -3.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.749851 1 Cs pz 7 0.509661 1 Cs py
11 0.105325 1 Cs pz 10 0.071593 1 Cs py
Vector 6 Occ=1.000000D+00 E=-5.468872D-01
MO Center= -5.3D-01, 2.2D-08, -1.5D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.750010 1 Cs py 8 -0.509758 1 Cs pz
10 0.105491 1 Cs py 11 -0.071694 1 Cs pz
Vector 7 Occ=1.000000D+00 E=-4.413782D-01
MO Center= 2.9D+00, 1.5D-08, -4.5D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.395862 2 N pz 45 0.337656 2 N pz
37 0.268270 2 N pz 40 0.255723 2 N py
44 0.218083 2 N py 36 0.173301 2 N py
49 0.028011 2 N pz
Vector 8 Occ=1.000000D+00 E=-3.870012D-01
MO Center= 2.8D+00, 2.5D-07, -1.7D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.452851 2 N px 43 0.415147 2 N px
35 0.308032 2 N px 6 0.130353 1 Cs px
47 0.057796 2 N px 2 0.041196 1 Cs s
42 -0.030793 2 N s
Vector 9 Occ=0.000000D+00 E=-1.601595D-01
MO Center= 2.9D+00, -1.5D-07, 9.8D-08, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.359800 2 N py 44 0.351315 2 N py
36 0.232002 2 N py 41 -0.232368 2 N pz
45 -0.226919 2 N pz 37 -0.149831 2 N pz
48 0.116832 2 N py 49 -0.075583 2 N pz
Vector 10 Occ=0.000000D+00 E=-1.058286D-02
MO Center= -6.5D-02, -3.2D-06, 2.1D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.965796 1 Cs s 4 -8.657004 1 Cs s
3 2.657347 1 Cs s 30 -2.201669 1 Cs dyy
32 -2.186630 1 Cs dzz 27 -2.093528 1 Cs dxx
2 -1.262860 1 Cs s 21 0.835069 1 Cs dxx
24 0.825889 1 Cs dyy 26 0.823943 1 Cs dzz
Vector 11 Occ=0.000000D+00 E= 1.620689D-02
MO Center= 2.0D-01, 2.8D-05, -1.7D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.219148 1 Cs s 4 -3.784662 1 Cs s
3 1.547646 1 Cs s 12 1.208825 1 Cs px
30 -0.999809 1 Cs dyy 32 -0.974042 1 Cs dzz
27 -0.610253 1 Cs dxx 2 -0.518906 1 Cs s
46 -0.443919 2 N s 21 0.416726 1 Cs dxx
Vector 12 Occ=0.000000D+00 E= 1.700568D-02
MO Center= 4.5D-01, -7.9D-06, 4.1D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.869221 1 Cs pz 13 0.555079 1 Cs py
29 0.385666 1 Cs dxz 28 0.246456 1 Cs dxy
11 -0.102791 1 Cs pz 8 -0.099299 1 Cs pz
10 -0.065640 1 Cs py 7 -0.063405 1 Cs py
45 -0.036524 2 N pz 41 -0.031943 2 N pz
Vector 13 Occ=0.000000D+00 E= 1.977334D-02
MO Center= -3.4D-02, -2.8D-05, 1.8D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.889755 1 Cs py 14 -0.568113 1 Cs pz
28 0.201322 1 Cs dxy 29 -0.128411 1 Cs dxz
7 -0.104122 1 Cs py 10 -0.101067 1 Cs py
8 0.066490 1 Cs pz 11 0.064530 1 Cs pz
44 -0.052209 2 N py 40 -0.043491 2 N py
Vector 14 Occ=0.000000D+00 E= 3.203637D-02
MO Center= -1.5D+00, -2.3D-05, 1.5D-05, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -35.387896 1 Cs s 4 32.537730 1 Cs s
3 -12.577676 1 Cs s 30 7.780059 1 Cs dyy
32 7.791228 1 Cs dzz 27 6.827597 1 Cs dxx
2 4.698706 1 Cs s 21 -3.245188 1 Cs dxx
24 -3.162615 1 Cs dyy 26 -3.161804 1 Cs dzz
Vector 15 Occ=0.000000D+00 E= 3.344661D-02
MO Center= -1.5D+00, -3.8D-06, 1.8D-06, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.381930 1 Cs dxz 28 0.884981 1 Cs dxy
14 -0.211217 1 Cs pz 13 -0.135005 1 Cs py
17 0.105687 1 Cs dxz 23 0.073387 1 Cs dxz
16 0.067676 1 Cs dxy 22 0.046978 1 Cs dxy
45 -0.034210 2 N pz 8 0.033251 1 Cs pz
Vector 16 Occ=0.000000D+00 E= 3.580430D-02
MO Center= -1.1D+00, 1.3D-05, 2.6D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.421001 1 Cs dxy 29 -0.909625 1 Cs dxz
16 0.107705 1 Cs dxy 13 -0.093407 1 Cs py
22 0.082928 1 Cs dxy 17 -0.068954 1 Cs dxz
14 0.060017 1 Cs pz 44 -0.059842 2 N py
23 -0.053122 1 Cs dxz 40 -0.050428 2 N py
Vector 17 Occ=0.000000D+00 E= 3.586804D-02
MO Center= -5.2D-01, -5.0D-07, -4.6D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -3.345929 1 Cs s 4 3.108507 1 Cs s
31 -1.402493 1 Cs dyz 3 -1.209027 1 Cs s
32 1.085294 1 Cs dzz 27 0.788777 1 Cs dxx
2 0.448647 1 Cs s 24 -0.337658 1 Cs dyy
21 -0.297422 1 Cs dxx 26 -0.270728 1 Cs dzz
Vector 18 Occ=0.000000D+00 E= 3.605159D-02
MO Center= -5.2D-01, 2.1D-05, -6.8D-07, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -5.112702 1 Cs s 4 4.744675 1 Cs s
3 -1.842133 1 Cs s 30 1.726156 1 Cs dyy
27 1.203429 1 Cs dxx 31 -0.804257 1 Cs dyz
2 0.684093 1 Cs s 26 -0.521516 1 Cs dzz
21 -0.453640 1 Cs dxx 24 -0.406666 1 Cs dyy
Vector 19 Occ=0.000000D+00 E= 3.803417D-02
MO Center= -8.4D-01, -1.5D-07, 2.5D-07, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -38.647255 1 Cs s 4 35.416415 1 Cs s
3 -13.490756 1 Cs s 27 9.050625 1 Cs dxx
32 7.898292 1 Cs dzz 30 7.766575 1 Cs dyy
2 5.073113 1 Cs s 24 -3.474567 1 Cs dyy
26 -3.463237 1 Cs dzz 21 -3.371454 1 Cs dxx
Vector 20 Occ=0.000000D+00 E= 8.923291D-02
MO Center= -6.1D-01, 4.8D-07, -3.0D-07, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 135.074731 1 Cs s 4 -112.061165 1 Cs s
3 37.608776 1 Cs s 30 -30.626530 1 Cs dyy
32 -30.622923 1 Cs dzz 27 -30.427266 1 Cs dxx
2 -14.907068 1 Cs s 24 9.638957 1 Cs dyy
26 9.645510 1 Cs dzz 21 9.575865 1 Cs dxx
Vector 21 Occ=0.000000D+00 E= 1.102502D-01
MO Center= -4.9D-01, 5.4D-07, -7.6D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.356409 1 Cs dxz 29 -0.837667 1 Cs dxz
22 0.771975 1 Cs dxy 17 0.489773 1 Cs dxz
28 -0.477115 1 Cs dxy 16 0.279206 1 Cs dxy
49 0.085815 2 N pz 45 -0.066555 2 N pz
48 0.050158 2 N py 41 -0.036787 2 N pz
Vector 22 Occ=0.000000D+00 E= 1.103478D-01
MO Center= -5.0D-01, 1.1D-05, -6.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.365987 1 Cs dxy 28 -0.836435 1 Cs dxy
23 -0.778874 1 Cs dxz 16 0.487932 1 Cs dxy
29 0.476511 1 Cs dxz 17 -0.277753 1 Cs dxz
44 -0.081206 2 N py 48 0.067240 2 N py
45 0.047468 2 N pz 40 -0.045125 2 N py
Vector 23 Occ=0.000000D+00 E= 1.125129D-01
MO Center= -5.3D-01, -2.9D-07, 2.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.589711 1 Cs dyz 5 -1.058577 1 Cs s
31 -0.999606 1 Cs dyz 4 0.893870 1 Cs s
19 0.559123 1 Cs dyz 3 -0.303566 1 Cs s
27 0.247507 1 Cs dxx 32 0.242906 1 Cs dzz
30 0.229865 1 Cs dyy 2 0.121351 1 Cs s
Vector 24 Occ=0.000000D+00 E= 1.135523D-01
MO Center= -5.3D-01, 1.2D-07, -3.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.827732 1 Cs dyy 26 -0.761926 1 Cs dzz
30 -0.605627 1 Cs dyy 5 0.497976 1 Cs s
4 -0.420518 1 Cs s 32 0.383792 1 Cs dzz
20 -0.302606 1 Cs dzz 18 0.259009 1 Cs dyy
3 0.143380 1 Cs s 27 -0.117119 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 1.222307D-01
MO Center= -1.2D+00, 2.3D-06, -1.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.282674 1 Cs s 4 -10.378226 1 Cs s
3 3.842345 1 Cs s 27 -3.487457 1 Cs dxx
30 -2.495473 1 Cs dyy 32 -2.502999 1 Cs dzz
21 2.118920 1 Cs dxx 2 -1.557408 1 Cs s
18 -0.702492 1 Cs dyy 20 -0.696964 1 Cs dzz
Vector 26 Occ=0.000000D+00 E= 1.479708D-01
MO Center= 2.7D+00, -1.1D-05, 7.1D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.661911 1 Cs s 4 -7.866945 1 Cs s
30 -3.668598 1 Cs dyy 32 -3.676767 1 Cs dzz
27 -2.952351 1 Cs dxx 47 -1.322607 2 N px
46 -1.116061 2 N s 42 0.920801 2 N s
12 0.552878 1 Cs px 24 -0.540806 1 Cs dyy
Vector 27 Occ=0.000000D+00 E= 1.677798D-01
MO Center= 2.6D+00, -4.8D-05, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.455839 2 N pz 29 -0.641174 1 Cs dxz
48 -0.636207 2 N py 23 -0.579647 1 Cs dxz
45 -0.494685 2 N pz 14 -0.435172 1 Cs pz
28 0.280688 1 Cs dxy 44 0.252853 2 N py
22 0.237497 1 Cs dxy 13 0.186978 1 Cs py
Vector 28 Occ=0.000000D+00 E= 1.679105D-01
MO Center= 2.6D+00, -1.2D-04, -5.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.456067 2 N py 28 -0.640988 1 Cs dxy
49 0.621574 2 N pz 22 -0.578934 1 Cs dxy
44 -0.495905 2 N py 13 -0.435035 1 Cs py
29 -0.273154 1 Cs dxz 23 -0.262906 1 Cs dxz
14 -0.188903 1 Cs pz 45 -0.175035 2 N pz
Vector 29 Occ=0.000000D+00 E= 1.681737D-01
MO Center= -1.9D-01, 1.9D-04, -7.0D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 72.673059 1 Cs s 4 -51.083283 1 Cs s
27 -17.193115 1 Cs dxx 30 -16.990927 1 Cs dyy
32 -16.990457 1 Cs dzz 3 11.955257 1 Cs s
2 -4.287247 1 Cs s 24 2.108943 1 Cs dyy
26 2.106061 1 Cs dzz 21 2.071415 1 Cs dxx
Vector 30 Occ=0.000000D+00 E= 1.744303D-01
MO Center= 1.3D+00, -1.3D-05, 7.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.056874 1 Cs s 5 -5.404050 1 Cs s
46 -3.581838 2 N s 42 2.745318 2 N s
3 -2.467125 1 Cs s 27 1.486429 1 Cs dxx
12 1.179509 1 Cs px 47 1.181241 2 N px
2 1.052785 1 Cs s 30 1.055458 1 Cs dyy
Vector 31 Occ=0.000000D+00 E= 3.432761D-01
MO Center= -5.3D-01, -3.4D-07, 2.6D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.304363 1 Cs py 11 -0.913679 1 Cs pz
7 -0.904681 1 Cs py 8 0.633722 1 Cs pz
13 -0.377719 1 Cs py 14 0.264423 1 Cs pz
48 -0.121984 2 N py 49 0.085657 2 N pz
28 0.082010 1 Cs dxy 29 -0.057764 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 3.433379D-01
MO Center= -5.3D-01, 1.4D-07, -1.5D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.303906 1 Cs pz 10 0.913407 1 Cs py
8 -0.904527 1 Cs pz 7 -0.633623 1 Cs py
14 -0.374304 1 Cs pz 13 -0.262367 1 Cs py
49 -0.127379 2 N pz 48 -0.089023 2 N py
29 0.088217 1 Cs dxz 28 0.061481 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 3.964324D-01
MO Center= -3.5D-01, -1.8D-06, 1.1D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.289933 1 Cs s 4 -3.820334 1 Cs s
3 2.347603 1 Cs s 30 -1.616395 1 Cs dyy
32 -1.620568 1 Cs dzz 42 1.607802 2 N s
27 -1.263429 1 Cs dxx 2 -1.199417 1 Cs s
46 -1.082464 2 N s 9 1.003422 1 Cs px
Vector 34 Occ=0.000000D+00 E= 4.101706D-01
MO Center= -5.3D-01, -3.8D-07, 2.9D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.829491 1 Cs dyz 25 -1.467736 1 Cs dyz
31 0.507862 1 Cs dyz 5 0.091393 1 Cs s
4 -0.059474 1 Cs s 42 0.027134 2 N s
32 -0.026916 1 Cs dzz
Vector 35 Occ=0.000000D+00 E= 4.107405D-01
MO Center= -5.3D-01, -3.7D-07, 1.7D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.919395 1 Cs dyy 20 -0.909894 1 Cs dzz
24 -0.739581 1 Cs dyy 26 0.729734 1 Cs dzz
30 0.265489 1 Cs dyy 32 -0.242386 1 Cs dzz
5 -0.043714 1 Cs s 4 0.028707 1 Cs s
Vector 36 Occ=0.000000D+00 E= 4.133503D-01
MO Center= -5.4D-01, 4.6D-07, -3.0D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.531030 1 Cs dxy 22 -1.287290 1 Cs dxy
17 -1.009795 1 Cs dxz 23 0.849018 1 Cs dxz
28 0.345958 1 Cs dxy 29 -0.228148 1 Cs dxz
48 0.137958 2 N py 49 -0.091032 2 N pz
13 -0.037331 1 Cs py 57 0.036739 2 N dxy
Vector 37 Occ=0.000000D+00 E= 4.138807D-01
MO Center= -5.4D-01, -1.4D-08, 2.1D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.529947 1 Cs dxz 23 -1.288641 1 Cs dxz
16 1.009083 1 Cs dxy 22 -0.849946 1 Cs dxy
29 0.344241 1 Cs dxz 28 0.227076 1 Cs dxy
49 0.141205 2 N pz 48 0.093090 2 N py
58 0.038547 2 N dxz 14 -0.036921 1 Cs pz
Vector 38 Occ=0.000000D+00 E= 4.648661D-01
MO Center= -2.0D-01, -1.4D-07, 8.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.159794 1 Cs s 4 -22.300419 1 Cs s
3 14.593357 1 Cs s 27 -8.350425 1 Cs dxx
30 -8.254318 1 Cs dyy 32 -8.254538 1 Cs dzz
2 -7.871993 1 Cs s 15 -3.180959 1 Cs dxx
18 -2.573881 1 Cs dyy 20 -2.572364 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 4.954136D-01
MO Center= -5.7D-01, -2.4D-07, 1.4D-07, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.985908 1 Cs s 4 -12.164202 1 Cs s
3 9.015994 1 Cs s 2 -5.078703 1 Cs s
30 -4.516350 1 Cs dyy 32 -4.516075 1 Cs dzz
27 -4.309511 1 Cs dxx 18 -1.966280 1 Cs dyy
20 -1.964939 1 Cs dzz 9 -1.761942 1 Cs px
Vector 40 Occ=0.000000D+00 E= 6.661125D-01
MO Center= 2.9D+00, 1.7D-06, -1.0D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.386861 2 N s 4 3.396041 1 Cs s
46 -3.247242 2 N s 38 -3.214702 2 N s
5 -2.806770 1 Cs s 56 -1.635321 2 N dxx
59 -1.642196 2 N dyy 61 -1.639642 2 N dzz
3 -1.379951 1 Cs s 27 1.007960 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 7.929492D-01
MO Center= 2.8D+00, -2.5D-07, -1.6D-07, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.455327 2 N pz 44 0.936644 2 N py
49 -0.820335 2 N pz 41 -0.719908 2 N pz
48 -0.527995 2 N py 40 -0.463187 2 N py
29 0.283309 1 Cs dxz 37 -0.219469 2 N pz
28 0.182340 1 Cs dxy 14 0.141937 1 Cs pz
Vector 42 Occ=0.000000D+00 E= 8.136835D-01
MO Center= 2.8D+00, -1.2D-05, 7.6D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.434631 2 N py 45 -0.923212 2 N pz
48 -0.796150 2 N py 40 -0.755656 2 N py
49 0.512311 2 N pz 41 0.486420 2 N pz
28 0.271767 1 Cs dxy 36 -0.223299 2 N py
29 -0.174884 1 Cs dxz 37 0.143712 2 N pz
Vector 43 Occ=0.000000D+00 E= 8.342897D-01
MO Center= 2.7D+00, 9.6D-06, -6.0D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.549810 1 Cs s 43 -1.720246 2 N px
4 -1.502601 1 Cs s 39 0.867679 2 N px
47 0.763377 2 N px 27 -0.675565 1 Cs dxx
30 -0.620113 1 Cs dyy 32 -0.620011 1 Cs dzz
42 0.573881 2 N s 3 0.281243 1 Cs s
Vector 44 Occ=0.000000D+00 E= 1.002564D+00
MO Center= 2.9D+00, 4.0D-07, -2.3D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.785855 2 N dyy 61 -0.786327 2 N dzz
60 0.713629 2 N dyz 24 -0.029891 1 Cs dyy
26 0.029880 1 Cs dzz 25 -0.027086 1 Cs dyz
Vector 45 Occ=0.000000D+00 E= 1.009545D+00
MO Center= 2.9D+00, 6.5D-07, -3.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.573623 2 N dyz 61 0.361005 2 N dzz
59 -0.353246 2 N dyy 5 -0.098259 1 Cs s
4 0.080900 1 Cs s 25 -0.059183 1 Cs dyz
3 -0.052921 1 Cs s 46 -0.046560 2 N s
42 0.034898 2 N s 56 -0.033962 2 N dxx
Vector 46 Occ=0.000000D+00 E= 1.042166D+00
MO Center= 2.9D+00, -7.1D-07, 4.4D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.445554 2 N dxy 58 -0.961712 2 N dxz
22 0.256124 1 Cs dxy 23 -0.170463 1 Cs dxz
48 -0.102492 2 N py 10 0.088344 1 Cs py
16 -0.088696 1 Cs dxy 49 0.068172 2 N pz
44 0.064804 2 N py 11 -0.058796 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 1.043764D+00
MO Center= 2.9D+00, -3.4D-07, 1.6D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.445798 2 N dxz 57 0.961864 2 N dxy
23 0.259315 1 Cs dxz 22 0.172451 1 Cs dxy
49 -0.102192 2 N pz 17 -0.089860 1 Cs dxz
11 0.089393 1 Cs pz 48 -0.068001 2 N py
45 0.061738 2 N pz 16 -0.059756 1 Cs dxy
Vector 48 Occ=0.000000D+00 E= 1.106464D+00
MO Center= 2.6D+00, 2.3D-08, 7.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.717536 1 Cs s 4 -2.719087 1 Cs s
3 2.663075 1 Cs s 56 1.087645 2 N dxx
2 -0.925358 1 Cs s 46 0.899559 2 N s
30 -0.873974 1 Cs dyy 32 -0.874013 1 Cs dzz
15 -0.809905 1 Cs dxx 27 -0.810008 1 Cs dxx
Vector 49 Occ=0.000000D+00 E= 1.439494D+00
MO Center= -4.3D-01, -2.4D-08, 1.5D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 23.832363 1 Cs s 5 21.147900 1 Cs s
4 -13.726826 1 Cs s 2 -10.028119 1 Cs s
15 -6.353764 1 Cs dxx 18 -6.372910 1 Cs dyy
20 -6.372904 1 Cs dzz 27 -4.954057 1 Cs dxx
30 -4.948881 1 Cs dyy 32 -4.948984 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 2.060593D+00
MO Center= 2.9D+00, 7.4D-08, -4.4D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.460958 2 N s 56 -2.749975 2 N dxx
59 -2.731621 2 N dyy 61 -2.734716 2 N dzz
46 -1.947403 2 N s 38 -1.682184 2 N s
4 1.582501 1 Cs s 5 -1.228340 1 Cs s
3 -0.644616 1 Cs s 27 0.465064 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.744854D+00
MO Center= 2.9D+00, -1.4D-08, -1.4D-08, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.332971 2 N pz 37 -1.085921 2 N pz
40 0.861457 2 N py 45 -0.783421 2 N pz
36 -0.701790 2 N py 44 -0.506306 2 N py
49 0.332556 2 N pz 48 0.214921 2 N py
29 -0.105708 1 Cs dxz 28 -0.068315 1 Cs dxy
Vector 52 Occ=0.000000D+00 E= 3.765939D+00
MO Center= 2.9D+00, -5.8D-07, 3.8D-07, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.320493 2 N py 36 -1.091540 2 N py
41 -0.853382 2 N pz 44 -0.773932 2 N py
37 0.705425 2 N pz 45 0.500155 2 N pz
48 0.328943 2 N py 49 -0.212581 2 N pz
28 -0.104373 1 Cs dxy 29 0.067453 1 Cs dxz
Vector 53 Occ=0.000000D+00 E= 3.811792D+00
MO Center= 2.9D+00, 5.3D-07, -3.2D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.586958 2 N px 35 -1.296553 2 N px
43 -0.936463 2 N px 5 0.629121 1 Cs s
4 -0.352721 1 Cs s 47 0.347189 2 N px
3 -0.319065 1 Cs s 42 0.193719 2 N s
27 -0.185387 1 Cs dxx 2 0.177416 1 Cs s
Vector 54 Occ=0.000000D+00 E= 4.601850D+00
MO Center= 2.9D+00, -1.6D-08, 1.3D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.750875 2 N dyz 60 -0.808700 2 N dyz
55 0.489176 2 N dzz 53 -0.322584 2 N dyy
61 -0.206925 2 N dzz 59 0.168070 2 N dyy
50 -0.149767 2 N dxx 3 -0.120066 1 Cs s
56 0.096785 2 N dxx 42 -0.072256 2 N s
Vector 55 Occ=0.000000D+00 E= 4.610242D+00
MO Center= 2.9D+00, 5.1D-08, -3.0D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.885290 2 N dyy 55 -0.882633 2 N dzz
54 0.818991 2 N dyz 59 -0.410549 2 N dyy
61 0.409778 2 N dzz 60 -0.379964 2 N dyz
Vector 56 Occ=0.000000D+00 E= 4.644098D+00
MO Center= 2.9D+00, -5.6D-08, 2.6D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.641046 2 N dxz 51 1.053741 2 N dxy
58 -0.766094 2 N dxz 57 -0.491919 2 N dxy
23 -0.077575 1 Cs dxz 22 -0.049811 1 Cs dxy
49 0.026920 2 N pz
Vector 57 Occ=0.000000D+00 E= 4.668751D+00
MO Center= 2.9D+00, -3.2D-07, 2.1D-07, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.641044 2 N dxy 52 -1.053740 2 N dxz
57 -0.766556 2 N dxy 58 0.492219 2 N dxz
22 -0.077768 1 Cs dxy 23 0.049938 1 Cs dxz
48 0.026882 2 N py
Vector 58 Occ=0.000000D+00 E= 4.701820D+00
MO Center= 2.9D+00, 3.3D-07, -2.1D-07, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.119306 2 N dxx 3 0.861917 1 Cs s
53 -0.613906 2 N dyy 56 -0.592292 2 N dxx
55 -0.505194 2 N dzz 2 -0.413511 1 Cs s
46 -0.262093 2 N s 59 0.248998 2 N dyy
42 0.246443 2 N s 54 0.245025 2 N dyz
Vector 59 Occ=0.000000D+00 E= 1.239702D+01
MO Center= 2.9D+00, 1.2D-09, -7.4D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.328282 2 N s 42 4.789966 2 N s
50 -3.209539 2 N dxx 53 -3.211931 2 N dyy
55 -3.210571 2 N dzz 56 -2.269096 2 N dxx
59 -2.263304 2 N dyy 61 -2.264220 2 N dzz
34 -1.881090 2 N s 46 -0.896351 2 N s
Vector 60 Occ=0.000000D+00 E= 2.065501D+01
MO Center= -5.3D-01, 8.0D-13, 1.7D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.638040 1 Cs s 3 5.426845 1 Cs s
4 -3.946130 1 Cs s 1 -1.721345 1 Cs s
15 -1.536752 1 Cs dxx 18 -1.537526 1 Cs dyy
20 -1.537527 1 Cs dzz 2 -1.445384 1 Cs s
27 -1.305191 1 Cs dxx 30 -1.306207 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.848366D+01
MO Center= 2.9D+00, 1.3D-10, -7.9D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.315303 2 N s 42 5.053012 2 N s
34 -4.253490 2 N s 33 2.599054 2 N s
50 -2.376141 2 N dxx 53 -2.378396 2 N dyy
55 -2.378416 2 N dzz 56 -2.201935 2 N dxx
59 -2.195938 2 N dyy 61 -2.195962 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.488998D+01
MO Center= 2.9D+00, 2.1D-11, 3.9D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.560505 2 N s 34 0.458142 2 N s
42 0.028503 2 N s 38 0.025634 2 N s
Vector 2 Occ=1.000000D+00 E=-1.095386D+00
MO Center= -5.3D-01, -9.2D-09, 4.4D-09, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.821985 1 Cs s 3 0.574660 1 Cs s
1 -0.514448 1 Cs s 5 0.271992 1 Cs s
4 -0.204853 1 Cs s 27 -0.062450 1 Cs dxx
30 -0.062294 1 Cs dyy 32 -0.062298 1 Cs dzz
15 -0.045154 1 Cs dxx 18 -0.045180 1 Cs dyy
Vector 3 Occ=1.000000D+00 E=-8.026476D-01
MO Center= 2.9D+00, -9.5D-08, 5.8D-08, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.611748 2 N s 42 0.411629 2 N s
34 -0.200016 2 N s 33 -0.128736 2 N s
59 0.032655 2 N dyy 46 0.030158 2 N s
56 0.027147 2 N dxx 2 -0.026005 1 Cs s
Vector 4 Occ=1.000000D+00 E=-5.482923D-01
MO Center= -4.9D-01, -1.0D-07, 5.9D-08, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.899934 1 Cs px 9 0.128956 1 Cs px
38 -0.035267 2 N s 43 -0.029816 2 N px
39 -0.029436 2 N px
Vector 5 Occ=1.000000D+00 E=-5.468939D-01
MO Center= -5.3D-01, -1.5D-08, 8.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.768299 1 Cs py 8 -0.481926 1 Cs pz
10 0.107952 1 Cs py 11 -0.067713 1 Cs pz
Vector 6 Occ=1.000000D+00 E=-5.468635D-01
MO Center= -5.3D-01, -9.2D-09, 6.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.768227 1 Cs pz 7 0.481879 1 Cs py
11 0.108041 1 Cs pz 10 0.067772 1 Cs py
Vector 7 Occ=1.000000D+00 E=-3.542277D-01
MO Center= 2.8D+00, -2.8D-07, 1.7D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.432209 2 N px 43 0.433143 2 N px
35 0.298449 2 N px 6 0.123926 1 Cs px
47 0.081993 2 N px 2 0.048126 1 Cs s
42 -0.029687 2 N s
Vector 8 Occ=0.000000D+00 E=-1.386500D-01
MO Center= 2.9D+00, -1.3D-08, 4.7D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.358562 2 N py 40 0.334892 2 N py
45 -0.232016 2 N pz 36 0.218312 2 N py
41 -0.216657 2 N pz 48 0.158226 2 N py
37 -0.141251 2 N pz 49 -0.102598 2 N pz
Vector 9 Occ=0.000000D+00 E=-9.762407D-02
MO Center= 2.9D+00, -9.8D-08, 1.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.341705 2 N pz 41 0.295597 2 N pz
49 0.245427 2 N pz 44 0.221216 2 N py
37 0.199973 2 N pz 40 0.191398 2 N py
48 0.158559 2 N py 36 0.129466 2 N py
17 0.032220 1 Cs dxz 8 -0.027023 1 Cs pz
Vector 10 Occ=0.000000D+00 E=-8.684119D-03
MO Center= -4.2D-01, -1.1D-06, -6.2D-07, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.192373 1 Cs s 4 -9.758144 1 Cs s
3 2.994827 1 Cs s 30 -2.470470 1 Cs dyy
32 -2.482370 1 Cs dzz 27 -2.388651 1 Cs dxx
2 -1.398884 1 Cs s 24 0.945142 1 Cs dyy
26 0.947477 1 Cs dzz 21 0.924402 1 Cs dxx
Vector 11 Occ=0.000000D+00 E= 1.850992D-02
MO Center= 4.9D-01, -5.4D-05, 3.1D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.543116 1 Cs s 4 -6.708079 1 Cs s
3 2.526934 1 Cs s 32 -1.720005 1 Cs dzz
30 -1.695618 1 Cs dyy 27 -1.357520 1 Cs dxx
12 1.160652 1 Cs px 2 -0.918334 1 Cs s
21 0.682768 1 Cs dxx 24 0.626694 1 Cs dyy
Vector 12 Occ=0.000000D+00 E= 2.205832D-02
MO Center= -5.9D-01, 6.5D-06, -1.5D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.888096 1 Cs py 14 -0.580326 1 Cs pz
7 -0.106278 1 Cs py 10 -0.097668 1 Cs py
8 0.069447 1 Cs pz 11 0.063814 1 Cs pz
44 -0.048518 2 N py 40 -0.041751 2 N py
45 0.031814 2 N pz 41 0.027351 2 N pz
Vector 13 Occ=0.000000D+00 E= 2.381333D-02
MO Center= -1.1D+00, 1.9D-05, -8.0D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.878414 1 Cs pz 13 0.574085 1 Cs py
29 -0.185143 1 Cs dxz 28 -0.120152 1 Cs dxy
8 -0.106635 1 Cs pz 11 -0.093028 1 Cs pz
7 -0.069688 1 Cs py 10 -0.060808 1 Cs py
45 -0.045992 2 N pz 41 -0.040892 2 N pz
Vector 14 Occ=0.000000D+00 E= 3.246136D-02
MO Center= -1.5D+00, 2.6D-05, -1.5D-05, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -33.963587 1 Cs s 4 31.138609 1 Cs s
3 -12.012455 1 Cs s 30 7.512832 1 Cs dyy
32 7.511083 1 Cs dzz 27 6.493951 1 Cs dxx
2 4.485043 1 Cs s 21 -3.095384 1 Cs dxx
24 -3.004224 1 Cs dyy 26 -3.003750 1 Cs dzz
Vector 15 Occ=0.000000D+00 E= 3.848676D-02
MO Center= -5.3D-01, 6.6D-05, -4.8D-05, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.426994 1 Cs dxy 29 -0.930473 1 Cs dxz
16 0.108329 1 Cs dxy 22 0.088909 1 Cs dxy
44 -0.072576 2 N py 17 -0.070595 1 Cs dxz
40 -0.064060 2 N py 23 -0.057929 1 Cs dxz
45 0.047517 2 N pz 48 -0.044627 2 N py
Vector 16 Occ=0.000000D+00 E= 3.870649D-02
MO Center= -6.1D-01, -6.2D-05, 3.9D-05, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -30.083429 1 Cs s 4 27.455758 1 Cs s
3 -10.451259 1 Cs s 27 6.989071 1 Cs dxx
32 6.285466 1 Cs dzz 30 5.961265 1 Cs dyy
2 3.931069 1 Cs s 24 -2.682712 1 Cs dyy
26 -2.649589 1 Cs dzz 21 -2.607109 1 Cs dxx
Vector 17 Occ=0.000000D+00 E= 3.942740D-02
MO Center= -6.2D-01, -9.0D-06, -4.7D-06, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.260606 1 Cs s 4 -21.138946 1 Cs s
3 7.991457 1 Cs s 27 -5.380566 1 Cs dxx
32 -5.104534 1 Cs dzz 30 -4.431869 1 Cs dyy
2 -3.016738 1 Cs s 24 2.086299 1 Cs dyy
26 2.016180 1 Cs dzz 21 2.002502 1 Cs dxx
Vector 18 Occ=0.000000D+00 E= 3.956184D-02
MO Center= -5.9D-01, 1.6D-05, 2.0D-05, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.445823 1 Cs s 4 -16.751886 1 Cs s
3 6.325380 1 Cs s 30 -4.507208 1 Cs dyy
27 -4.264082 1 Cs dxx 32 -3.064131 1 Cs dzz
2 -2.389217 1 Cs s 26 1.700215 1 Cs dzz
21 1.586194 1 Cs dxx 24 1.550620 1 Cs dyy
Vector 19 Occ=0.000000D+00 E= 4.260859D-02
MO Center= -4.1D-02, -6.0D-06, -1.1D-06, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.426186 1 Cs dxz 28 0.930010 1 Cs dxy
14 0.158730 1 Cs pz 17 0.105376 1 Cs dxz
13 0.103296 1 Cs py 23 0.101975 1 Cs dxz
49 -0.092832 2 N pz 45 -0.088295 2 N pz
41 -0.082799 2 N pz 16 0.068751 1 Cs dxy
Vector 20 Occ=0.000000D+00 E= 9.033266D-02
MO Center= -5.7D-01, 1.4D-07, 1.0D-07, r^2= 7.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 134.924389 1 Cs s 4 -111.761064 1 Cs s
3 37.415596 1 Cs s 30 -30.611746 1 Cs dyy
32 -30.616207 1 Cs dzz 27 -30.403484 1 Cs dxx
2 -14.829095 1 Cs s 24 9.574638 1 Cs dyy
26 9.568405 1 Cs dzz 21 9.516066 1 Cs dxx
Vector 21 Occ=0.000000D+00 E= 1.112310D-01
MO Center= -5.0D-01, -1.5D-05, 1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.288130 1 Cs dxy 23 -0.912063 1 Cs dxz
28 -0.783631 1 Cs dxy 29 0.553929 1 Cs dxz
16 0.460567 1 Cs dxy 17 -0.325649 1 Cs dxz
44 -0.075826 2 N py 45 0.053913 2 N pz
40 -0.045262 2 N py 48 0.044260 2 N py
Vector 22 Occ=0.000000D+00 E= 1.113980D-01
MO Center= -5.0D-01, -9.6D-07, -1.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.301140 1 Cs dxz 22 0.919735 1 Cs dxy
29 -0.775234 1 Cs dxz 28 -0.548949 1 Cs dxy
17 0.458255 1 Cs dxz 16 0.324383 1 Cs dxy
45 -0.079017 2 N pz 44 -0.055666 2 N py
41 -0.047775 2 N pz 40 -0.033637 2 N py
Vector 23 Occ=0.000000D+00 E= 1.132711D-01
MO Center= -5.3D-01, -1.0D-06, 6.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.585003 1 Cs dyz 5 1.234174 1 Cs s
31 -1.030498 1 Cs dyz 4 -1.024743 1 Cs s
19 0.558174 1 Cs dyz 3 0.335748 1 Cs s
27 -0.289879 1 Cs dxx 32 -0.284329 1 Cs dzz
30 -0.269046 1 Cs dyy 2 -0.132611 1 Cs s
Vector 24 Occ=0.000000D+00 E= 1.143504D-01
MO Center= -5.3D-01, -9.5D-07, 4.8D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.822936 1 Cs dzz 24 0.761938 1 Cs dyy
32 0.622735 1 Cs dzz 5 -0.499356 1 Cs s
4 0.415065 1 Cs s 30 -0.399900 1 Cs dyy
18 0.301008 1 Cs dyy 20 -0.259623 1 Cs dzz
3 -0.135707 1 Cs s 27 0.118442 1 Cs dxx
Vector 25 Occ=0.000000D+00 E= 1.222622D-01
MO Center= -1.0D+00, -1.6D-06, 8.5D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.677292 1 Cs s 4 -12.257488 1 Cs s
3 4.324504 1 Cs s 27 -4.066432 1 Cs dxx
30 -3.040344 1 Cs dyy 32 -3.032607 1 Cs dzz
21 2.146910 1 Cs dxx 2 -1.730849 1 Cs s
20 -0.772323 1 Cs dzz 18 -0.766300 1 Cs dyy
Vector 26 Occ=0.000000D+00 E= 1.527054D-01
MO Center= 2.7D+00, 1.2D-05, -7.7D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.113544 1 Cs s 4 -4.425702 1 Cs s
30 -2.628173 1 Cs dyy 32 -2.620127 1 Cs dzz
27 -1.907954 1 Cs dxx 47 -1.415681 2 N px
3 -1.207879 1 Cs s 46 -0.873436 2 N s
26 -0.750389 1 Cs dzz 24 -0.743957 1 Cs dyy
Vector 27 Occ=0.000000D+00 E= 1.587898D-01
MO Center= 1.3D+00, 5.3D-06, -4.8D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 28.626809 1 Cs s 4 -22.464696 1 Cs s
27 -6.965589 1 Cs dxx 30 -6.487689 1 Cs dyy
32 -6.491772 1 Cs dzz 3 6.238616 1 Cs s
46 3.534748 2 N s 42 -2.545760 2 N s
2 -2.362475 1 Cs s 24 1.431205 1 Cs dyy
Vector 28 Occ=0.000000D+00 E= 1.661753D-01
MO Center= 2.6D+00, -3.7D-06, 3.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.305033 2 N py 49 -0.896339 2 N pz
28 -0.581890 1 Cs dxy 22 -0.493156 1 Cs dxy
44 -0.487259 2 N py 29 0.399506 1 Cs dxz
13 -0.385816 1 Cs py 23 0.337836 1 Cs dxz
45 0.336384 2 N pz 14 0.264737 1 Cs pz
Vector 29 Occ=0.000000D+00 E= 1.683009D-01
MO Center= 2.6D+00, 1.4D-06, 2.3D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.286544 2 N pz 48 0.885143 2 N py
29 -0.566266 1 Cs dxz 45 -0.521654 2 N pz
23 -0.461249 1 Cs dxz 28 -0.389767 1 Cs dxy
14 -0.372729 1 Cs pz 44 -0.357181 2 N py
22 -0.318179 1 Cs dxy 13 -0.256690 1 Cs py
Vector 30 Occ=0.000000D+00 E= 1.704605D-01
MO Center= -3.4D-01, 2.3D-07, -6.5D-07, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 65.830254 1 Cs s 4 -45.180674 1 Cs s
27 -15.485884 1 Cs dxx 30 -15.491260 1 Cs dyy
32 -15.489917 1 Cs dzz 3 10.012526 1 Cs s
2 -3.522811 1 Cs s 21 1.947814 1 Cs dxx
24 1.622033 1 Cs dyy 26 1.624685 1 Cs dzz
Vector 31 Occ=0.000000D+00 E= 3.436464D-01
MO Center= -5.3D-01, 3.5D-07, -1.9D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.277557 1 Cs py 11 -0.951041 1 Cs pz
7 -0.885934 1 Cs py 8 0.659488 1 Cs pz
13 -0.373458 1 Cs py 14 0.278319 1 Cs pz
48 -0.111403 2 N py 49 0.082373 2 N pz
28 0.074281 1 Cs dxy 29 -0.054621 1 Cs dxz
Vector 32 Occ=0.000000D+00 E= 3.436903D-01
MO Center= -5.3D-01, -2.3D-07, 1.8D-07, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.278029 1 Cs pz 10 0.951304 1 Cs py
8 -0.886011 1 Cs pz 7 -0.659524 1 Cs py
14 -0.376781 1 Cs pz 13 -0.280149 1 Cs py
49 -0.106269 2 N pz 48 -0.079660 2 N py
29 0.067390 1 Cs dxz 28 0.050838 1 Cs dxy
Vector 33 Occ=0.000000D+00 E= 3.945815D-01
MO Center= -3.7D-01, 2.1D-06, -1.3D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.814489 1 Cs s 4 -4.954470 1 Cs s
3 2.914590 1 Cs s 30 -1.966095 1 Cs dyy
32 -1.963099 1 Cs dzz 27 -1.636400 1 Cs dxx
2 -1.473922 1 Cs s 42 1.435619 2 N s
9 1.048239 1 Cs px 46 -0.990254 2 N s
Vector 34 Occ=0.000000D+00 E= 4.103241D-01
MO Center= -5.3D-01, 4.6D-07, -3.4D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.829395 1 Cs dyz 25 -1.469442 1 Cs dyz
31 0.511304 1 Cs dyz 5 -0.058909 1 Cs s
4 0.036716 1 Cs s 42 -0.032065 2 N s
Vector 35 Occ=0.000000D+00 E= 4.109048D-01
MO Center= -5.3D-01, 5.2D-07, -2.4D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.917263 1 Cs dzz 18 0.911768 1 Cs dyy
26 0.739035 1 Cs dzz 24 -0.731977 1 Cs dyy
32 -0.261785 1 Cs dzz 30 0.249753 1 Cs dyy
Vector 36 Occ=0.000000D+00 E= 4.131876D-01
MO Center= -5.4D-01, -3.8D-08, 4.4D-08, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.553473 1 Cs dxz 23 -1.305303 1 Cs dxz
16 0.976346 1 Cs dxy 22 -0.820387 1 Cs dxy
29 0.353842 1 Cs dxz 28 0.222425 1 Cs dxy
49 0.137208 2 N pz 48 0.086209 2 N py
14 -0.036770 1 Cs pz 58 0.034582 2 N dxz
Vector 37 Occ=0.000000D+00 E= 4.136091D-01
MO Center= -5.4D-01, -5.1D-07, 3.2D-07, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.552195 1 Cs dxy 22 -1.306338 1 Cs dxy
17 -0.975527 1 Cs dxz 23 0.820996 1 Cs dxz
28 0.352840 1 Cs dxy 29 -0.221715 1 Cs dxz
48 0.138314 2 N py 49 -0.086954 2 N pz
57 0.039135 2 N dxy 13 -0.036359 1 Cs py
Vector 38 Occ=0.000000D+00 E= 4.634105D-01
MO Center= -2.0D-01, -1.0D-08, 5.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.056134 1 Cs s 4 -21.656618 1 Cs s
3 13.999666 1 Cs s 27 -8.113846 1 Cs dxx
30 -7.982647 1 Cs dyy 32 -7.982591 1 Cs dzz
2 -7.527153 1 Cs s 15 -3.114307 1 Cs dxx
18 -2.430145 1 Cs dyy 20 -2.431838 1 Cs dzz
Vector 39 Occ=0.000000D+00 E= 4.933988D-01
MO Center= -6.2D-01, 2.2D-07, -1.4D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.800343 1 Cs s 4 -13.160237 1 Cs s
3 9.778741 1 Cs s 2 -5.514398 1 Cs s
30 -4.955095 1 Cs dyy 32 -4.955212 1 Cs dzz
27 -4.724015 1 Cs dxx 18 -2.105752 1 Cs dyy
20 -2.107011 1 Cs dzz 9 -1.680184 1 Cs px
Vector 40 Occ=0.000000D+00 E= 6.631326D-01
MO Center= 2.9D+00, -8.0D-07, 5.3D-07, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.584140 2 N s 4 3.773665 1 Cs s
46 -3.370297 2 N s 5 -3.323947 1 Cs s
38 -3.266835 2 N s 59 -1.697114 2 N dyy
61 -1.693881 2 N dzz 56 -1.681633 2 N dxx
3 -1.554997 1 Cs s 27 1.128625 1 Cs dxx
Vector 41 Occ=0.000000D+00 E= 8.160777D-01
MO Center= 2.8D+00, 9.4D-06, -6.1D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.428832 2 N py 45 -0.929250 2 N pz
48 -0.803464 2 N py 40 -0.771544 2 N py
49 0.522576 2 N pz 41 0.501901 2 N pz
28 0.273333 1 Cs dxy 36 -0.219316 2 N py
29 -0.177769 1 Cs dxz 37 0.142604 2 N pz
Vector 42 Occ=0.000000D+00 E= 8.288092D-01
MO Center= 2.8D+00, 2.1D-07, -3.7D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.428290 2 N pz 44 0.928916 2 N py
49 -0.811078 2 N pz 41 -0.794907 2 N pz
48 -0.527463 2 N py 40 -0.516863 2 N py
29 0.272304 1 Cs dxz 37 -0.211973 2 N pz
28 0.177094 1 Cs dxy 14 0.137495 1 Cs pz
Vector 43 Occ=0.000000D+00 E= 8.382696D-01
MO Center= 2.8D+00, -7.7D-06, 5.0D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.558832 1 Cs s 43 -1.716353 2 N px
4 -1.522601 1 Cs s 39 0.884385 2 N px
47 0.764752 2 N px 27 -0.683666 1 Cs dxx
30 -0.620109 1 Cs dyy 32 -0.620265 1 Cs dzz
42 0.482643 2 N s 3 0.297752 1 Cs s
Vector 44 Occ=0.000000D+00 E= 1.028558D+00
MO Center= 2.9D+00, -2.3D-06, 1.5D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.566369 2 N dyz 59 -0.431773 2 N dyy
5 0.348516 1 Cs s 61 0.264258 2 N dzz
4 -0.262146 1 Cs s 3 0.223107 1 Cs s
56 0.148337 2 N dxx 46 0.129722 2 N s
9 -0.122966 1 Cs px 32 -0.083705 1 Cs dzz
Vector 45 Occ=0.000000D+00 E= 1.032080D+00
MO Center= 2.9D+00, -5.5D-07, 3.3D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.793188 2 N dyy 61 -0.792720 2 N dzz
60 0.704917 2 N dyz 24 -0.029163 1 Cs dyy
26 0.029051 1 Cs dzz 25 -0.025834 1 Cs dyz
Vector 46 Occ=0.000000D+00 E= 1.042681D+00
MO Center= 2.9D+00, 2.6D-06, -1.7D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.462371 2 N dxy 58 -0.946391 2 N dxz
22 0.261541 1 Cs dxy 23 -0.169257 1 Cs dxz
48 -0.106010 2 N py 10 0.090208 1 Cs py
16 -0.090651 1 Cs dxy 44 0.068546 2 N py
49 0.068592 2 N pz 11 -0.058378 1 Cs pz
Vector 47 Occ=0.000000D+00 E= 1.066327D+00
MO Center= 2.9D+00, 3.7D-07, -2.6D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.464512 2 N dxz 57 0.947765 2 N dxy
23 0.254978 1 Cs dxz 22 0.165012 1 Cs dxy
49 -0.104028 2 N pz 11 0.087715 1 Cs pz
17 -0.087187 1 Cs dxz 45 0.067585 2 N pz
48 -0.067334 2 N py 10 0.056766 1 Cs py
Vector 48 Occ=0.000000D+00 E= 1.116808D+00
MO Center= 2.6D+00, -2.7D-07, 1.8D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.849908 1 Cs s 3 2.797646 1 Cs s
4 -2.792655 1 Cs s 56 1.090497 2 N dxx
2 -0.989280 1 Cs s 30 -0.905970 1 Cs dyy
32 -0.905606 1 Cs dzz 46 0.883327 2 N s
15 -0.841584 1 Cs dxx 27 -0.840717 1 Cs dxx
Vector 49 Occ=0.000000D+00 E= 1.439372D+00
MO Center= -4.3D-01, 1.2D-08, -6.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 23.814773 1 Cs s 5 21.147251 1 Cs s
4 -13.728729 1 Cs s 2 -10.020535 1 Cs s
15 -6.349043 1 Cs dxx 18 -6.367992 1 Cs dyy
20 -6.367938 1 Cs dzz 27 -4.954268 1 Cs dxx
30 -4.948535 1 Cs dyy 32 -4.948462 1 Cs dzz
Vector 50 Occ=0.000000D+00 E= 2.068370D+00
MO Center= 2.9D+00, -7.3D-08, 4.8D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.385655 2 N s 56 -2.732025 2 N dxx
59 -2.710515 2 N dyy 61 -2.715560 2 N dzz
46 -1.967044 2 N s 38 -1.636513 2 N s
4 1.609205 1 Cs s 5 -1.257447 1 Cs s
3 -0.553416 1 Cs s 27 0.469675 1 Cs dxx
Vector 51 Occ=0.000000D+00 E= 3.785203D+00
MO Center= 2.9D+00, 9.8D-07, -6.3D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.313475 2 N py 36 -1.093669 2 N py
41 -0.849477 2 N pz 44 -0.764710 2 N py
37 0.707331 2 N pz 45 0.494556 2 N pz
48 0.326563 2 N py 49 -0.211199 2 N pz
28 -0.103476 1 Cs dxy 29 0.066922 1 Cs dxz
Vector 52 Occ=0.000000D+00 E= 3.820722D+00
MO Center= 2.9D+00, -9.0D-07, 6.1D-07, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.583340 2 N px 35 -1.297817 2 N px
43 -0.930931 2 N px 5 0.632071 1 Cs s
4 -0.353861 1 Cs s 47 0.346124 2 N px
3 -0.308742 1 Cs s 42 0.190348 2 N s
27 -0.186224 1 Cs dxx 2 0.172255 1 Cs s
Vector 53 Occ=0.000000D+00 E= 3.841763D+00
MO Center= 2.9D+00, -9.9D-09, -1.9D-08, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.304385 2 N pz 37 -1.096259 2 N pz
40 0.843618 2 N py 45 -0.749120 2 N pz
36 -0.709001 2 N py 44 -0.484510 2 N py
49 0.321435 2 N pz 48 0.207892 2 N py
29 -0.101608 1 Cs dxz 28 -0.065716 1 Cs dxy
Vector 54 Occ=0.000000D+00 E= 4.693184D+00
MO Center= 2.9D+00, 2.3D-07, -1.5D-07, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.381084 2 N dyz 50 0.705143 2 N dxx
53 -0.672835 2 N dyy 60 -0.630491 2 N dyz
3 0.543134 1 Cs s 56 -0.374090 2 N dxx
59 0.284928 2 N dyy 2 -0.260450 1 Cs s
46 -0.164578 2 N s 42 0.157372 2 N s
Vector 55 Occ=0.000000D+00 E= 4.703967D+00
MO Center= 2.9D+00, 2.9D-07, -2.0D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.638558 2 N dxy 52 -1.057644 2 N dxz
57 -0.755876 2 N dxy 58 0.487893 2 N dxz
22 -0.076808 1 Cs dxy 23 0.049578 1 Cs dxz
48 0.026681 2 N py
Vector 56 Occ=0.000000D+00 E= 4.713438D+00
MO Center= 2.9D+00, -1.8D-08, 2.7D-08, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.891101 2 N dzz 53 0.882574 2 N dyy
54 0.806410 2 N dyz 61 0.405457 2 N dzz
59 -0.401785 2 N dyy 60 -0.367031 2 N dyz
Vector 57 Occ=0.000000D+00 E= 4.752526D+00
MO Center= 2.9D+00, -4.5D-07, 4.2D-07, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.112778 2 N dyz 50 -0.887006 2 N dxx
55 0.683226 2 N dzz 3 -0.675384 1 Cs s
60 -0.503209 2 N dyz 56 0.426616 2 N dxx
2 0.323763 1 Cs s 61 -0.320081 2 N dzz
53 0.189956 2 N dyy 18 0.182933 1 Cs dyy
Vector 58 Occ=0.000000D+00 E= 4.760198D+00
MO Center= 2.9D+00, -3.4D-08, -1.1D-07, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.638548 2 N dxz 51 1.057638 2 N dxy
58 -0.752204 2 N dxz 57 -0.485531 2 N dxy
23 -0.076123 1 Cs dxz 22 -0.049135 1 Cs dxy
49 0.026432 2 N pz
Vector 59 Occ=0.000000D+00 E= 1.245072D+01
MO Center= 2.9D+00, -1.2D-09, 7.8D-10, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 7.320342 2 N s 42 4.792811 2 N s
50 -3.205757 2 N dxx 53 -3.209040 2 N dyy
55 -3.209906 2 N dzz 56 -2.269845 2 N dxx
59 -2.261982 2 N dyy 61 -2.261486 2 N dzz
34 -1.876609 2 N s 46 -0.901189 2 N s
Vector 60 Occ=0.000000D+00 E= 2.065500D+01
MO Center= -5.3D-01, 8.0D-12, -3.7D-12, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.638150 1 Cs s 3 5.426744 1 Cs s
4 -3.946181 1 Cs s 1 -1.721344 1 Cs s
15 -1.536734 1 Cs dxx 18 -1.537502 1 Cs dyy
20 -1.537502 1 Cs dzz 2 -1.445335 1 Cs s
27 -1.305207 1 Cs dxx 30 -1.306237 1 Cs dyy
Vector 61 Occ=0.000000D+00 E= 4.851662D+01
MO Center= 2.9D+00, -6.4D-11, 6.4D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.322799 2 N s 42 5.061095 2 N s
34 -4.255665 2 N s 33 2.598832 2 N s
50 -2.379730 2 N dxx 53 -2.381691 2 N dyy
55 -2.381607 2 N dzz 56 -2.205172 2 N dxx
59 -2.199068 2 N dyy 61 -2.199057 2 N dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 5 9 7 8 10
overlap 1.000 1.000 0.999 1.000 0.999 0.999 0.953 0.999 0.998 0.996
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 13 12 14 19 15 17 18 16 20
overlap 0.994 0.914 0.990 0.999 0.911 0.990 0.897 0.922 0.849 0.999
alpha 21 22 23 24 25 26 27 28 29 30
beta 22 21 23 24 25 26 28 29 30 27
overlap 0.991 0.995 0.998 0.999 0.996 0.996 0.845 0.823 0.939 0.932
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 37 36 38 39 40
overlap 1.000 0.999 0.998 0.999 1.000 1.000 1.000 0.997 0.997 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 45 44 46 47 48 49 50
overlap 0.995 1.000 1.000 1.000 0.983 1.000 1.000 0.983 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 53 51 52 57 56 58 55 54 59 60
overlap 0.999 1.000 1.000 0.726 1.000 1.000 1.000 0.726 1.000 1.000
alpha 61
beta 61
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7526 (Exact = 0.7500)
center of mass
--------------
x = -0.38159254 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 525.813762064601 0.000000000000
0.000000000000 0.000000000000 525.813762064601
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -8.000000 -7.000000 16.000000
1 1 0 0 -0.947749 -17.780505 -12.333998 29.166754
1 0 1 0 0.000000 -0.000001 0.000001 0.000000
1 0 0 1 -0.000000 0.000001 -0.000001 0.000000
2 2 0 0 -16.598558 -131.566022 -101.631925 216.599389
2 1 1 0 0.000010 -0.000062 0.000072 0.000000
2 1 0 1 -0.000003 0.000040 -0.000043 0.000000
2 0 2 0 -15.848595 -8.294587 -7.554008 0.000000
2 0 1 1 -0.462008 -0.481762 0.019754 0.000000
2 0 0 2 -16.265668 -8.729420 -7.536248 0.000000
Task times cpu: 9.5s wall: 11.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105973.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 31 is plotted
max element 0.155972014634667
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105973.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 32 is plotted
max element 0.156125156950762
Task times cpu: 0.5s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-105973.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 30 is plotted
max element 0.118320042932056
Task times cpu: 0.6s wall: 0.8s
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-105973.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 31 is plotted
max element 0.155345951350521
Task times cpu: 0.6s wall: 0.8s
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: 4275 4275 3.67e+04 1.23e+04 2826 0 0 1880
number of processes/call 1.33e+14 6.56e+12 9.85e+13 0.00e+00 0.00e+00
bytes total: 2.64e+08 3.54e+07 6.43e+07 0.00e+00 0.00e+00 1.50e+04
bytes remote: 1.90e+08 1.66e+07 5.01e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 516096 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 57
current total bytes 0 0
maximum total bytes 222936 32972632
maximum total K-bytes 223 32973
maximum total M-bytes 1 33
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: 104.3s wall: 136.3s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.