Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=79610
bylaska@archive.emsl.pnl.gov:chemdb2/89/76/nwchemarrows-2024-4-9-18-0-183438.out-255397-2024-4-9-11:26:38
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-31-13-15-126687.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 126687 ########################
#
# NWChemJobId: 6105aeec7ca027bfce26a662
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jul 31 13:13:27 2021
# - adding tag homolumoresubmitjob:54400:homolumoresubmitjob osmiles:[N]=[Ba]:osmiles to input deck.
#
# - pubchem_synonyms = ['N=[Ba]']
#
# - queue_number = 126687
# - mformula = Ba1N1
# - name = /srv/arrows/Projects/Work/homolumo-54400.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = [N]=[Ba]
# - csmiles = [N]=[Ba]
# - InChI = InChI=1S/Ba.N
# - InChIKey = CMWVJDVQGYKKQH-UHFFFAOYSA-N
# - pubchem_cid = 141237432
# - pubchem_smiles = N=[Ba]
# - pubchem_iupac = iminobarium
# - pubchem_synonym0 = N=[Ba]
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - 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
#
#
#
#
# ________________________
#
#
# Ba N.
#
#
# ________________________
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe formula=Ba1N1 charge=0 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:54400:homolumoresubmitjob osmiles:[N]=[Ba]:osmiles
echo
start dft-pbe-126687
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
Ba 0.083275 -0.000000 0.000000
N 2.132769 -0.000000 0.000000
end
basis "ao basis" cartesian print
Ba library Def2-TZVP
N library 6-311++G(2d,2p)
end
ecp
Ba library Def2-TZVP
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
xc xpbe96 cpbe96
iterations 5001
end
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-pbe-126687.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 homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-126687.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
33
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-126687.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 homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-126687.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
32
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 126687 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
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 = arrow15
program = /home/bylaska/bin/nwchem
date = Sat Jul 31 13:15:05 2021
compiled = Wed_Jun_02_15:47:21_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2641-g873c3f2
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-31-13-15-126687.nw
prefix = dft-pbe-126687.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-126687.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe formula=Ba1N1 charge=0 mult=2
--------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ba 56.0000 -0.22772156 0.00000000 0.00000000
2 N 7.0000 1.82177244 0.00000000 0.00000000
Atomic Mass
-----------
Ba 137.905000
N 14.003070
Effective nuclear repulsion energy (a.u.) 101.2139979955
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Ba -0.22772156 0.00000000 0.00000000
N 1.82177244 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Ba | 3.87298 | 2.04949
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
Ba (Barium)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.00000000E+00 -0.565872
1 S 4.98220822E+00 0.975148
2 S 2.14519439E+00 1.000000
3 S 4.14861741E-01 1.000000
4 S 1.92147570E-01 1.000000
5 S 4.84658903E-02 1.000000
6 S 2.01382989E-02 1.000000
7 P 5.50000000E+00 -0.445863
7 P 4.90179383E+00 0.677555
7 P 2.61426851E+00 -0.460106
7 P 4.79033950E-01 0.687496
8 P 1.94151387E-01 1.000000
9 P 3.49176220E-02 1.000000
10 P 1.63200657E-02 1.000000
11 D 9.66315000E-01 -0.908938
11 D 8.93828000E-01 0.947240
11 D 2.73195000E-01 0.322057
12 D 1.03891000E-01 1.000000
13 D 3.55780000E-02 1.000000
14 F 1.00000000E+01 0.073000
14 F 3.20000000E+00 0.210000
14 F 1.00000000E+00 0.350000
14 F 3.20000000E-01 0.360000
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
---------------- ------------------------------ ------ ---------------------
Ba Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
library name resolved from: .nwchemrc
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
Ba (Barium) Replaces 46 electrons
------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 3.589465 -33.473174
2 U-s Both 2.00 9.526986 427.845816
2 U-s Both 2.00 4.487510 204.417530
2 U-s Both 2.00 3.589465 33.473174
3 U-p Both 2.00 8.315930 293.605864
3 U-p Both 2.00 4.292217 294.193316
3 U-p Both 2.00 3.589465 33.473174
4 U-d Both 2.00 5.916108 112.550402
4 U-d Both 2.00 2.874842 181.782621
4 U-d Both 2.00 3.589465 33.473174
pbe96 is a nonlocal functional; adding pw91lda local functional.
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe formula=Ba1N1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ba Def2-TZVP 14 46 6s4p3d1f
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 10.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.43033134 0.00000000 0.00000000 2.223
2 3.44265073 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 86.843 angstrom**2
molecular volume = 63.031 angstrom**3
G(cav/disp) = 1.294 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 : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 0
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: 75
number of shells: 25
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ba 2.15 123 13.0 590
N 0.65 49 12.0 434
Grid pruning is: on
Number of quadrature shells: 172
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -81.76042739
Non-variational initial energy
------------------------------
Total energy = -79.231806
1-e energy = -150.187392
2-e energy = 52.881658
HOMO = -0.261044
LUMO = -0.138962
Time after variat. SCF: 1.5
Time prior to 1st pass: 1.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241086
Stack Space remaining (MW): 62.26 62258460
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -79.8365369276 -9.79D+01 4.29D-02 4.10D-01 2.9
3.64D-02 4.06D-01
d= 0,ls=0.5,diis 2 -74.4591123429 5.38D+00 8.74D-03 4.15D+00 4.1
8.06D-03 4.28D+00
d= 0,ls=0.5,diis 3 -75.8717014120 -1.41D+00 7.61D-03 3.02D+00 5.4
6.04D-03 2.76D+00
d= 0,ls=0.5,diis 4 -76.9299696045 -1.06D+00 6.14D-03 2.95D+00 6.7
4.41D-03 2.18D+00
d= 0,ls=0.5,diis 5 -77.6910105041 -7.61D-01 4.38D-03 2.83D+00 7.8
3.07D-03 1.85D+00
d= 0,ls=0.5,diis 6 -78.1819312890 -4.91D-01 3.69D-03 2.59D+00 9.1
2.35D-03 1.60D+00
d= 0,ls=0.5,diis 7 -78.5558392336 -3.74D-01 3.74D-03 2.21D+00 10.2
2.37D-03 1.32D+00
d= 0,ls=0.5,diis 8 -78.9546148739 -3.99D-01 4.92D-03 1.67D+00 11.5
2.89D-03 9.63D-01
d= 0,ls=0.5,diis 9 -79.4201271440 -4.66D-01 4.37D-03 9.47D-01 12.8
2.20D-03 5.00D-01
d= 0,ls=0.5,diis 10 -79.6986109452 -2.78D-01 3.39D-03 5.10D-01 14.1
2.19D-03 2.42D-01
d= 0,ls=0.5,diis 11 -79.8235551311 -1.25D-01 4.61D-03 3.28D-01 15.4
3.49D-03 1.47D-01
d= 0,ls=0.5,diis 12 -79.9562546053 -1.33D-01 3.37D-03 1.04D-01 16.7
1.84D-03 4.03D-02
d= 0,ls=0.5,diis 13 -80.0081820730 -5.19D-02 2.33D-03 4.00D-02 18.0
7.14D-04 1.43D-02
Resetting Diis
d= 0,ls=0.5,diis 14 -80.0308287306 -2.26D-02 1.64D-03 1.87D-02 19.3
6.43D-04 6.72D-03
d= 0,ls=0.5,diis 15 -80.0421843180 -1.14D-02 1.92D-03 1.06D-02 20.4
1.54D-03 4.29D-03
d= 0,ls=0.5,diis 16 -80.0505518484 -8.37D-03 1.01D-03 7.14D-03 21.6
9.05D-04 3.62D-03
d= 0,ls=0.5,diis 17 -80.0552180858 -4.67D-03 7.96D-04 2.95D-03 22.7
8.32D-04 1.55D-03
d= 0,ls=0.5,diis 18 -80.0583368458 -3.12D-03 6.04D-04 8.59D-04 23.8
8.20D-04 5.48D-04
d= 0,ls=0.5,diis 19 -80.0602731233 -1.94D-03 4.41D-04 3.80D-04 25.0
7.74D-04 5.33D-04
d= 0,ls=0.5,diis 20 -80.0618843067 -1.61D-03 3.27D-04 2.32D-04 26.1
7.67D-04 6.30D-04
d= 0,ls=0.5,diis 21 -80.0634338547 -1.55D-03 2.51D-04 1.41D-04 27.2
7.65D-04 6.79D-04
d= 0,ls=0.5,diis 22 -80.0649649754 -1.53D-03 1.99D-04 2.26D-04 28.4
7.91D-04 7.03D-04
d= 0,ls=0.5,diis 23 -80.0663606772 -1.40D-03 1.50D-04 7.42D-04 29.5
8.31D-04 8.61D-04
d= 0,ls=0.5,diis 24 -80.0677007455 -1.34D-03 1.48D-04 1.57D-03 30.6
8.47D-04 1.17D-03
d= 0,ls=0.5,diis 25 -80.0685741448 -8.73D-04 2.84D-04 3.69D-03 31.9
1.25D-03 2.08D-03
d= 0,ls=0.5,diis 26 -80.0704737559 -1.90D-03 1.30D-04 3.59D-03 33.0
1.18D-03 2.13D-03
d= 0,ls=0.5,diis 27 -80.0719000134 -1.43D-03 2.40D-04 4.75D-03 34.2
9.61D-04 2.76D-03
d= 0,ls=0.5,diis 28 -80.0711612811 7.39D-04 6.33D-05 1.09D-02 35.3
1.12D-03 5.98D-03
d= 0,ls=0.5,diis 29 -80.0709315684 2.30D-04 4.14D-05 1.54D-02 36.5
1.17D-03 8.74D-03
d= 0,ls=0.5,diis 30 -80.0702688743 6.63D-04 1.77D-04 2.06D-02 37.6
1.46D-03 1.21D-02
d= 0,ls=0.5,diis 31 -80.0710153563 -7.46D-04 2.18D-04 2.25D-02 38.7
1.46D-03 1.37D-02
d= 0,ls=0.5,diis 32 -80.0723158311 -1.30D-03 1.27D-04 2.29D-02 39.9
1.20D-03 1.44D-02
d= 0,ls=0.5,diis 33 -80.0727801595 -4.64D-04 6.14D-05 2.48D-02 41.1
1.01D-03 1.59D-02
d= 0,ls=0.5,diis 34 -80.0716571840 1.12D-03 3.49D-04 2.99D-02 42.2
1.01D-03 1.93D-02
d= 0,ls=0.5,diis 35 -80.0662518779 5.41D-03 3.01D-04 4.36D-02 43.4
8.99D-04 2.81D-02
d= 0,ls=0.5,diis 36 -80.0590635534 7.19D-03 4.98D-04 6.02D-02 44.5
1.19D-03 3.90D-02
d= 0,ls=0.5,diis 37 -80.0643343150 -5.27D-03 6.89D-04 4.95D-02 45.6
1.49D-03 3.29D-02
d= 0,ls=0.5,diis 38 -80.0731488679 -8.81D-03 4.03D-04 3.22D-02 46.8
9.06D-04 2.22D-02
d= 0,ls=0.5,diis 39 -80.0779580698 -4.81D-03 5.51D-04 2.42D-02 47.9
7.67D-04 1.70D-02
d= 0,ls=0.5,diis 40 -80.0838583092 -5.90D-03 7.27D-04 1.39D-02 49.1
9.23D-04 9.98D-03
d= 0,ls=0.5,diis 41 -80.0891995555 -5.34D-03 5.32D-04 5.05D-03 50.2
6.44D-04 3.83D-03
d= 0,ls=0.5,diis 42 -80.0917486809 -2.55D-03 3.94D-04 1.56D-03 51.3
5.22D-04 1.25D-03
d= 0,ls=0.5,diis 43 -80.0929411823 -1.19D-03 2.57D-04 2.67D-04 52.5
3.23D-04 2.80D-04
d= 0,ls=0.5,diis 44 -80.0934033727 -4.62D-04 1.77D-04 6.58D-05 53.6
2.62D-04 1.33D-04
d= 0,ls=0.5,diis 45 -80.0936845349 -2.81D-04 1.23D-04 2.62D-05 54.8
2.38D-04 1.06D-04
d= 0,ls=0.5,diis 46 -80.0938991187 -2.15D-04 9.06D-05 2.56D-05 55.9
2.33D-04 9.15D-05
d= 0,ls=0.5,diis 47 -80.0940825691 -1.83D-04 1.03D-04 2.99D-05 57.0
2.31D-04 8.44D-05
d= 0,ls=0.5,diis 48 -80.0942534284 -1.71D-04 8.60D-05 1.42D-05 58.2
2.17D-04 7.15D-05
d= 0,ls=0.5,diis 49 -80.0943971508 -1.44D-04 8.74D-05 7.73D-06 59.4
2.13D-04 6.31D-05
d= 0,ls=0.5,diis 50 -80.0945189735 -1.22D-04 8.40D-05 1.02D-05 60.5
2.01D-04 6.16D-05
d= 0,ls=0.5,diis 51 -80.0946237396 -1.05D-04 7.96D-05 1.78D-05 61.7
1.93D-04 6.31D-05
d= 0,ls=0.5,diis 52 -80.0947153058 -9.16D-05 6.45D-05 2.66D-05 62.9
1.78D-04 6.48D-05
d= 0,ls=0.5,diis 53 -80.0947972909 -8.20D-05 8.86D-05 3.09D-05 64.2
1.80D-04 6.31D-05
d= 0,ls=0.5,diis 54 -80.0948640357 -6.67D-05 4.89D-05 4.95D-05 65.3
1.58D-04 7.14D-05
d= 0,ls=0.5,diis 55 -80.0949374579 -7.34D-05 4.58D-05 3.63D-05 66.4
1.52D-04 5.73D-05
d= 0,ls=0.5,diis 56 -80.0950002752 -6.28D-05 5.07D-05 3.01D-05 67.7
1.45D-04 4.88D-05
d= 0,ls=0.5,diis 57 -80.0950518900 -5.16D-05 6.38D-05 3.40D-05 68.9
1.44D-04 4.75D-05
d= 0,ls=0.5,diis 58 -80.0950908601 -3.90D-05 5.62D-05 5.03D-05 69.9
1.39D-04 5.56D-05
d= 0,ls=0.5,diis 59 -80.0951274190 -3.66D-05 4.66D-05 5.92D-05 71.1
1.30D-04 5.96D-05
d= 0,ls=0.5,diis 60 -80.0951630573 -3.56D-05 3.84D-05 6.17D-05 72.2
1.23D-04 5.92D-05
d= 0,ls=0.5,diis 61 -80.0951973357 -3.43D-05 3.35D-05 5.92D-05 73.3
1.19D-04 5.55D-05
d= 0,ls=0.5,diis 62 -80.0952322057 -3.49D-05 3.23D-05 4.88D-05 74.5
1.11D-04 4.74D-05
d= 0,ls=0.5,diis 63 -80.0952596981 -2.75D-05 2.74D-05 4.78D-05 75.6
1.07D-04 4.51D-05
d= 0,ls=0.5,diis 64 -80.0952853524 -2.57D-05 2.56D-05 4.41D-05 76.8
1.01D-04 4.14D-05
d= 0,ls=0.5,diis 65 -80.0953077236 -2.24D-05 2.20D-05 4.21D-05 77.9
9.71D-05 3.87D-05
d= 0,ls=0.5,diis 66 -80.0953312732 -2.35D-05 1.97D-05 3.24D-05 79.0
9.17D-05 3.17D-05
d= 0,ls=0.5,diis 67 -80.0953512206 -1.99D-05 1.86D-05 2.70D-05 80.2
8.68D-05 2.70D-05
d= 0,ls=0.5,diis 68 -80.0953682261 -1.70D-05 1.60D-05 2.30D-05 81.3
8.23D-05 2.38D-05
d= 0,ls=0.5,diis 69 -80.0953831921 -1.50D-05 1.54D-05 1.96D-05 82.5
7.91D-05 2.10D-05
d= 0,ls=0.5,diis 70 -80.0953955185 -1.23D-05 1.38D-05 1.82D-05 83.6
7.46D-05 1.97D-05
d= 0,ls=0.5,diis 71 -80.0954069488 -1.14D-05 1.90D-05 1.61D-05 84.7
7.31D-05 1.78D-05
d= 0,ls=0.5,diis 72 -80.0954163102 -9.36D-06 1.83D-05 1.65D-05 85.9
6.98D-05 1.72D-05
d= 0,ls=0.5,diis 73 -80.0954242861 -7.98D-06 1.74D-05 1.73D-05 87.0
6.62D-05 1.72D-05
d= 0,ls=0.5,diis 74 -80.0954317379 -7.45D-06 1.66D-05 1.74D-05 88.2
6.26D-05 1.66D-05
d= 0,ls=0.5,diis 75 -80.0954388572 -7.12D-06 1.54D-05 1.66D-05 89.3
5.90D-05 1.55D-05
d= 0,ls=0.5,diis 76 -80.0954457728 -6.92D-06 1.54D-05 1.51D-05 90.5
5.70D-05 1.38D-05
d= 0,ls=0.5,diis 77 -80.0954519095 -6.14D-06 1.28D-05 1.40D-05 91.7
5.27D-05 1.24D-05
d= 0,ls=0.5,diis 78 -80.0954577833 -5.87D-06 1.15D-05 1.22D-05 92.8
4.95D-05 1.07D-05
d= 0,ls=0.5,diis 79 -80.0954627757 -4.99D-06 1.07D-05 1.09D-05 94.0
4.65D-05 9.57D-06
d= 0,ls=0.5,diis 80 -80.0954668698 -4.09D-06 1.32D-05 1.05D-05 95.1
4.48D-05 9.00D-06
d= 0,ls=0.5,diis 81 -80.0954705127 -3.64D-06 1.10D-05 1.02D-05 96.3
4.27D-05 8.18D-06
d= 0,ls=0.5,diis 82 -80.0954739791 -3.47D-06 1.02D-05 9.38D-06 97.4
4.08D-05 7.32D-06
d= 0,ls=0.5,diis 83 -80.0954770586 -3.08D-06 8.96D-06 8.73D-06 98.6
3.82D-05 6.59D-06
d= 0,ls=0.5,diis 84 -80.0954798544 -2.80D-06 9.07D-06 8.03D-06 99.7
3.62D-05 5.96D-06
d= 0,ls=0.5,diis 85 -80.0954824199 -2.57D-06 8.33D-06 7.25D-06 100.9
3.39D-05 5.38D-06
d= 0,ls=0.5,diis 86 -80.0954845472 -2.13D-06 1.28D-05 6.85D-06 102.0
3.49D-05 5.06D-06
d= 0,ls=0.5,diis 87 -80.0954860910 -1.54D-06 8.35D-06 7.19D-06 103.1
3.21D-05 5.01D-06
d= 0,ls=0.5,diis 88 -80.0954878060 -1.72D-06 7.86D-06 6.80D-06 104.3
2.88D-05 4.64D-06
d= 0,ls=0.5,diis 89 -80.0954896577 -1.85D-06 6.43D-06 5.84D-06 105.4
2.74D-05 3.99D-06
d= 0,ls=0.5,diis 90 -80.0954912878 -1.63D-06 5.66D-06 5.03D-06 106.6
2.74D-05 3.45D-06
d= 0,ls=0.5,diis 91 -80.0954926607 -1.37D-06 6.02D-06 4.56D-06 107.7
2.45D-05 3.04D-06
d= 0,ls=0.5,diis 92 -80.0954940723 -1.41D-06 6.08D-06 3.75D-06 108.8
2.26D-05 2.53D-06
d= 0,ls=0.5,diis 93 -80.0954952833 -1.21D-06 5.22D-06 3.09D-06 110.0
2.14D-05 2.15D-06
d= 0,ls=0.5,diis 94 -80.0954963017 -1.02D-06 5.11D-06 2.59D-06 111.2
1.98D-05 1.87D-06
d= 0,ls=0.5,diis 95 -80.0954972240 -9.22D-07 3.56D-06 2.12D-06 112.3
1.90D-05 1.58D-06
d= 0,ls=0.5,diis 96 -80.0954979574 -7.33D-07 4.57D-06 1.83D-06 113.4
1.73D-05 1.41D-06
d= 0,ls=0.5,diis 97 -80.0954987371 -7.80D-07 5.92D-06 1.31D-06 114.6
1.54D-05 1.08D-06
d= 0,ls=0.5,diis 98 -80.0954993969 -6.60D-07 4.82D-06 9.62D-07 115.7
1.45D-05 8.35D-07
d= 0,ls=0.5,diis 99 -80.0954999408 -5.44D-07 4.54D-06 6.97D-07 116.9
1.33D-05 6.47D-07
d= 0,ls=0.5,diis 100 -80.0955003943 -4.53D-07 5.34D-06 4.88D-07 118.0
1.23D-05 4.97D-07
d= 0,ls=0.5,diis 101 -80.0955007930 -3.99D-07 3.26D-06 2.97D-07 119.2
1.14D-05 3.58D-07
d= 0,ls=0.5,diis 102 -80.0955011012 -3.08D-07 2.13D-06 1.98D-07 120.3
1.11D-05 2.74D-07
d= 0,ls=0.5,diis 103 -80.0955013194 -2.18D-07 1.54D-06 1.94D-07 121.5
1.03D-05 2.65D-07
d= 0,ls=0.5,diis 104 -80.0955015162 -1.97D-07 1.63D-06 1.73D-07 122.6
9.91D-06 2.45D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240286
Stack Space remaining (MW): 62.26 62258460
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -80.1364090680 -4.09D-02 1.83D-03 7.08D-03 124.9
1.83D-03 6.11D-03
d= 0,ls=0.5,diis 2 -80.1461490161 -9.74D-03 1.06D-03 3.68D-03 126.3
1.10D-03 3.06D-03
d= 0,ls=0.5,diis 3 -80.1503681572 -4.22D-03 8.06D-04 8.23D-04 127.7
8.80D-04 8.92D-04
d= 0,ls=0.5,diis 4 -80.1522913080 -1.92D-03 5.83D-04 3.97D-04 129.1
6.79D-04 5.08D-04
d= 0,ls=0.5,diis 5 -80.1534586051 -1.17D-03 4.22D-04 2.32D-04 130.4
5.27D-04 3.33D-04
d= 0,ls=0.5,diis 6 -80.1542007351 -7.42D-04 3.27D-04 1.27D-04 131.8
4.34D-04 2.06D-04
d= 0,ls=0.5,diis 7 -80.1546729633 -4.72D-04 2.39D-04 8.00D-05 133.2
3.40D-04 1.39D-04
d= 0,ls=0.5,diis 8 -80.1549723147 -2.99D-04 1.91D-04 4.78D-05 134.6
2.90D-04 9.01D-05
d= 0,ls=0.5,diis 9 -80.1551694714 -1.97D-04 1.60D-04 2.66D-05 136.0
2.53D-04 5.74D-05
d= 0,ls=0.5,diis 10 -80.1552981020 -1.29D-04 1.38D-04 1.63D-05 137.3
2.27D-04 3.82D-05
d= 0,ls=0.5,diis 11 -80.1553835987 -8.55D-05 1.21D-04 1.08D-05 138.7
2.05D-04 2.63D-05
d= 0,ls=0.5,diis 12 -80.1554404196 -5.68D-05 1.05D-04 6.85D-06 140.1
1.85D-04 1.83D-05
d= 0,ls=0.5,diis 13 -80.1554797535 -3.93D-05 9.14D-05 4.36D-06 141.5
1.67D-04 1.28D-05
d= 0,ls=0.5,diis 14 -80.1555068827 -2.71D-05 7.90D-05 3.36D-06 142.8
1.50D-04 9.30D-06
d= 0,ls=0.5,diis 15 -80.1555259084 -1.90D-05 6.85D-05 2.54D-06 144.2
1.37D-04 6.82D-06
d= 0,ls=0.5,diis 16 -80.1555397531 -1.38D-05 5.88D-05 1.91D-06 145.6
1.22D-04 4.99D-06
d= 0,ls=0.5,diis 17 -80.1555495376 -9.78D-06 5.01D-05 1.66D-06 147.0
1.07D-04 3.78D-06
d= 0,ls=0.5,diis 18 -80.1555566294 -7.09D-06 4.23D-05 1.27D-06 148.4
9.35D-05 2.82D-06
d= 0,ls=0.5,diis 19 -80.1555617845 -5.16D-06 3.50D-05 9.82D-07 149.7
8.11D-05 2.13D-06
d= 0,ls=0.5,diis 20 -80.1555655907 -3.81D-06 2.94D-05 6.92D-07 151.1
7.10D-05 1.60D-06
d= 0,ls=0.5,diis 21 -80.1555683820 -2.79D-06 2.53D-05 4.82D-07 152.4
6.31D-05 1.20D-06
d= 0,ls=0.5,diis 22 -80.1555703992 -2.02D-06 2.16D-05 3.94D-07 153.8
5.52D-05 9.53D-07
d= 0,ls=0.5,diis 23 -80.1555718973 -1.50D-06 1.77D-05 3.27D-07 155.2
4.64D-05 7.57D-07
d= 0,ls=0.5,diis 24 -80.1555730164 -1.12D-06 1.48D-05 2.57D-07 156.7
3.99D-05 5.83D-07
d= 0,ls=0.5,diis 25 -80.1555738500 -8.34D-07 1.24D-05 2.02D-07 158.0
3.46D-05 4.40D-07
d= 0,ls=0.5,diis 26 -80.1555744711 -6.21D-07 1.04D-05 1.58D-07 159.4
3.03D-05 3.36D-07
d= 0,ls=0.5,diis 27 -80.1555749300 -4.59D-07 8.68D-06 1.41D-07 160.8
2.60D-05 2.66D-07
d= 0,ls=0.5,diis 28 -80.1555752872 -3.57D-07 7.20D-06 1.00D-07 162.2
2.24D-05 1.90D-07
d= 0,ls=0.5,diis 29 -80.1555755517 -2.64D-07 6.03D-06 7.67D-08 163.6
1.95D-05 1.42D-07
d= 0,ls=0.5,diis 30 -80.1555757494 -1.98D-07 4.96D-06 6.21D-08 164.9
1.68D-05 1.09D-07
d= 0,ls=0.5,diis 31 -80.1555758974 -1.48D-07 4.12D-06 5.50D-08 166.3
1.45D-05 8.62D-08
d= 0,ls=0.5,diis 32 -80.1555760120 -1.15D-07 3.45D-06 4.41D-08 167.7
1.26D-05 6.64D-08
d= 0,ls=0.5,diis 33 -80.1555761025 -9.05D-08 2.90D-06 3.25D-08 169.1
1.09D-05 5.00D-08
d= 0,ls=0.5,diis 34 -80.1555761729 -7.04D-08 2.41D-06 2.36D-08 170.4
9.40D-06 3.90D-08
Total DFT energy = -80.155576228457
One electron energy = -153.356322037542
Coulomb energy = 65.833897456563
Exchange-Corr. energy = -10.615254437589
Nuclear repulsion energy = 18.073928213490
COSMO energy = -0.091825423378
Numeric. integr. density = 17.000000749368
Total iterative time = 170.1s
COSMO solvation results
-----------------------
gas phase energy = -80.095501675881
sol phase energy = -80.155576228457
(electrostatic) solvation energy = 0.060074552575 ( 37.70 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.389439D+01
MO Center= 1.8D+00, -4.5D-08, -4.6D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559360 2 N s 48 0.456357 2 N s
56 0.051920 2 N s 52 0.025973 2 N s
Vector 2 Occ=1.000000D+00 E=-1.150039D+00
MO Center= -2.1D-01, -9.2D-06, -1.0D-05, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.995005 1 Ba s 2 0.953085 1 Ba s
1 -0.419232 1 Ba s 4 -0.299140 1 Ba s
52 -0.036994 2 N s
Vector 3 Occ=1.000000D+00 E=-6.702111D-01
MO Center= 5.7D-01, -3.2D-05, -3.2D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.414359 1 Ba px 52 0.343377 2 N s
10 0.301023 1 Ba px 56 0.200335 2 N s
48 -0.117502 2 N s 3 -0.112030 1 Ba s
2 0.103798 1 Ba s 47 -0.077866 2 N s
53 -0.066455 2 N px 60 0.063517 2 N s
Vector 4 Occ=1.000000D+00 E=-5.924644D-01
MO Center= -2.2D-01, -1.8D-06, -2.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.408703 1 Ba py 9 0.409876 1 Ba pz
11 0.324269 1 Ba py 12 0.325200 1 Ba pz
Vector 5 Occ=1.000000D+00 E=-5.873137D-01
MO Center= -2.2D-01, -4.4D-06, -4.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.410219 1 Ba py 9 -0.409044 1 Ba pz
11 0.325422 1 Ba py 12 -0.324490 1 Ba pz
Vector 6 Occ=1.000000D+00 E=-4.663911D-01
MO Center= 1.0D+00, 3.2D-05, 3.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.460586 2 N s 7 -0.395428 1 Ba px
56 0.366766 2 N s 10 -0.316157 1 Ba px
48 -0.154117 2 N s 3 -0.150869 1 Ba s
2 0.119719 1 Ba s 47 -0.101086 2 N s
19 0.069132 1 Ba dxx 60 0.055266 2 N s
Vector 7 Occ=1.000000D+00 E=-1.901794D-01
MO Center= 1.6D+00, 1.7D-04, 1.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.280344 2 N py 59 0.281158 2 N pz
54 0.269860 2 N py 55 0.270644 2 N pz
50 0.183558 2 N py 51 0.184090 2 N pz
20 0.166407 1 Ba dxy 21 0.166889 1 Ba dxz
38 0.116319 1 Ba fxxy 39 0.116656 1 Ba fxxz
Vector 8 Occ=1.000000D+00 E=-1.496862D-01
MO Center= 1.6D+00, -4.4D-06, -4.4D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.264698 2 N py 59 -0.263933 2 N pz
54 0.249575 2 N py 55 -0.248854 2 N pz
20 0.193303 1 Ba dxy 21 -0.192744 1 Ba dxz
50 0.173178 2 N py 51 -0.172678 2 N pz
62 0.152262 2 N py 63 -0.151819 2 N pz
Vector 9 Occ=1.000000D+00 E=-1.246668D-01
MO Center= 1.4D+00, -3.3D-04, -3.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.363541 2 N px 57 0.332974 2 N px
19 -0.249787 1 Ba dxx 49 0.246815 2 N px
60 0.222220 2 N s 3 0.184898 1 Ba s
5 -0.179041 1 Ba s 10 0.173049 1 Ba px
40 0.162128 1 Ba fxyy 42 0.162126 1 Ba fxzz
Vector 10 Occ=0.000000D+00 E=-3.447585D-02
MO Center= -4.8D-02, -2.3D-04, -2.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.246216 1 Ba s 4 -0.477260 1 Ba s
34 -0.449472 1 Ba dyy 36 -0.449513 1 Ba dzz
3 -0.347278 1 Ba s 5 0.313216 1 Ba s
31 -0.284267 1 Ba dxx 2 0.255849 1 Ba s
60 -0.214141 2 N s 25 -0.200803 1 Ba dxx
Vector 11 Occ=0.000000D+00 E= 6.650310D-04
MO Center= 7.0D-01, 1.2D-05, 1.2D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.701034 1 Ba s 16 1.226900 1 Ba px
5 -0.897767 1 Ba s 34 -0.467286 1 Ba dyy
36 -0.467327 1 Ba dzz 13 -0.420916 1 Ba px
31 -0.400246 1 Ba dxx 60 0.293629 2 N s
56 -0.214683 2 N s 4 -0.179535 1 Ba s
Vector 12 Occ=0.000000D+00 E= 5.498558D-03
MO Center= -5.2D-02, -1.6D-04, -1.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.753124 1 Ba py 18 -0.749494 1 Ba pz
26 -0.140180 1 Ba dxy 27 0.139519 1 Ba dxz
14 -0.103771 1 Ba py 15 0.103268 1 Ba pz
62 0.089146 2 N py 63 -0.088696 2 N pz
20 -0.077422 1 Ba dxy 21 0.077069 1 Ba dxz
Vector 13 Occ=0.000000D+00 E= 5.786794D-03
MO Center= -8.3D-03, 1.0D-04, 1.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.749294 1 Ba py 18 0.752931 1 Ba pz
26 -0.131299 1 Ba dxy 27 -0.131950 1 Ba dxz
14 -0.106380 1 Ba py 15 -0.106894 1 Ba pz
62 0.098673 2 N py 63 0.099131 2 N pz
21 -0.066929 1 Ba dxz 20 -0.066586 1 Ba dxy
Vector 14 Occ=0.000000D+00 E= 2.294973D-02
MO Center= -2.4D-01, 9.0D-05, 9.1D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.926577 1 Ba dyz 6 -0.767277 1 Ba s
23 0.656546 1 Ba dyz 29 0.566914 1 Ba dyz
34 0.247972 1 Ba dyy 36 0.247853 1 Ba dzz
31 0.177600 1 Ba dxx 4 0.159039 1 Ba s
28 0.096370 1 Ba dyy 30 0.096302 1 Ba dzz
Vector 15 Occ=0.000000D+00 E= 2.382322D-02
MO Center= -2.3D-01, 8.5D-05, 8.6D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.469574 1 Ba dyy 36 -0.471021 1 Ba dzz
22 0.330187 1 Ba dyy 24 -0.330211 1 Ba dzz
28 0.280716 1 Ba dyy 30 -0.281285 1 Ba dzz
Vector 16 Occ=0.000000D+00 E= 2.599826D-02
MO Center= -9.9D-01, -9.4D-05, -9.7D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.148222 1 Ba s 34 -2.636411 1 Ba dyy
36 -2.636110 1 Ba dzz 31 -1.967455 1 Ba dxx
4 -1.584006 1 Ba s 28 -0.953805 1 Ba dyy
30 -0.953652 1 Ba dzz 25 -0.857071 1 Ba dxx
60 -0.610949 2 N s 3 0.541287 1 Ba s
Vector 17 Occ=0.000000D+00 E= 4.844052D-02
MO Center= -5.8D-01, -7.6D-05, -7.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.136739 1 Ba dxy 33 1.139902 1 Ba dxz
20 0.307060 1 Ba dxy 21 0.307923 1 Ba dxz
26 0.237990 1 Ba dxy 27 0.238659 1 Ba dxz
62 -0.213923 2 N py 63 -0.214518 2 N pz
38 -0.167553 1 Ba fxxy 39 -0.168018 1 Ba fxxz
Vector 18 Occ=0.000000D+00 E= 5.089443D-02
MO Center= -1.0D+00, -1.6D-04, -1.7D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.884932 1 Ba s 31 -3.396827 1 Ba dxx
34 -2.107426 1 Ba dyy 36 -2.107444 1 Ba dzz
4 -1.836512 1 Ba s 25 -1.024486 1 Ba dxx
28 -1.004554 1 Ba dyy 30 -1.004548 1 Ba dzz
60 0.812885 2 N s 5 -0.783793 1 Ba s
Vector 19 Occ=0.000000D+00 E= 5.230586D-02
MO Center= -5.7D-01, -6.8D-06, -9.6D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.205796 1 Ba dxy 33 -1.202433 1 Ba dxz
20 0.265488 1 Ba dxy 21 -0.264755 1 Ba dxz
62 -0.251850 2 N py 63 0.251149 2 N pz
17 0.208540 1 Ba py 18 -0.207968 1 Ba pz
26 0.191328 1 Ba dxy 27 -0.190803 1 Ba dxz
Vector 20 Occ=0.000000D+00 E= 7.606510D-02
MO Center= -7.3D-02, -2.5D-04, -2.5D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.996181 1 Ba px 60 -3.305065 2 N s
5 3.183424 1 Ba s 6 -2.049945 1 Ba s
16 -1.940997 1 Ba px 31 1.629812 1 Ba dxx
61 0.701286 2 N px 56 0.447474 2 N s
34 0.264216 1 Ba dyy 36 0.264189 1 Ba dzz
Vector 21 Occ=0.000000D+00 E= 8.228371D-02
MO Center= -4.1D-01, 4.2D-05, 2.7D-06, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.526497 1 Ba py 15 -1.362031 1 Ba pz
17 -1.166074 1 Ba py 18 1.039022 1 Ba pz
32 0.577557 1 Ba dxy 33 -0.521400 1 Ba dxz
11 -0.175813 1 Ba py 12 0.156685 1 Ba pz
26 -0.146417 1 Ba dxy 62 -0.131797 2 N py
Vector 22 Occ=0.000000D+00 E= 8.228993D-02
MO Center= -3.9D-01, 4.1D-04, 4.5D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.518742 1 Ba pz 14 1.353379 1 Ba py
18 -1.172789 1 Ba pz 17 -1.046520 1 Ba py
33 0.520396 1 Ba dxz 32 0.457634 1 Ba dxy
12 -0.176578 1 Ba pz 11 -0.157539 1 Ba py
27 -0.142056 1 Ba dxz 26 -0.126183 1 Ba dxy
Vector 23 Occ=0.000000D+00 E= 1.147139D-01
MO Center= 2.2D-01, 3.6D-04, 3.6D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.001393 1 Ba dxy 27 1.004027 1 Ba dxz
14 0.677198 1 Ba py 15 0.678961 1 Ba pz
32 -0.560647 1 Ba dxy 33 -0.562171 1 Ba dxz
62 -0.536595 2 N py 63 -0.537973 2 N pz
20 0.451733 1 Ba dxy 21 0.452927 1 Ba dxz
Vector 24 Occ=0.000000D+00 E= 1.174946D-01
MO Center= 3.0D-01, 3.1D-04, 3.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.015740 1 Ba dxy 27 -1.013068 1 Ba dxz
14 0.729439 1 Ba py 15 -0.727499 1 Ba pz
62 -0.626254 2 N py 63 0.624568 2 N pz
20 0.446462 1 Ba dxy 21 -0.445293 1 Ba dxz
32 -0.437775 1 Ba dxy 33 0.436675 1 Ba dxz
Vector 25 Occ=0.000000D+00 E= 1.215208D-01
MO Center= -2.3D-01, -1.6D-04, -1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.864323 1 Ba dyz 29 -1.229556 1 Ba dyz
23 -0.590679 1 Ba dyz 6 -0.179365 1 Ba s
5 -0.087917 1 Ba s 4 0.082163 1 Ba s
34 0.079151 1 Ba dyy 36 0.078038 1 Ba dzz
41 0.052494 1 Ba fxyz 25 0.052150 1 Ba dxx
Vector 26 Occ=0.000000D+00 E= 1.217933D-01
MO Center= -2.3D-01, -2.8D-04, -2.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.930285 1 Ba dyy 36 -0.930677 1 Ba dzz
28 -0.615630 1 Ba dyy 30 0.615394 1 Ba dzz
22 -0.296964 1 Ba dyy 24 0.296976 1 Ba dzz
40 0.025410 1 Ba fxyy 42 -0.025391 1 Ba fxzz
Vector 27 Occ=0.000000D+00 E= 1.356644D-01
MO Center= 5.6D-01, -1.3D-04, -1.3D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.502522 1 Ba s 5 7.652347 1 Ba s
4 -6.078451 1 Ba s 34 -4.705678 1 Ba dyy
36 -4.705616 1 Ba dzz 25 -3.261887 1 Ba dxx
28 -2.977965 1 Ba dyy 30 -2.978025 1 Ba dzz
31 -2.972730 1 Ba dxx 60 -1.578081 2 N s
Vector 28 Occ=0.000000D+00 E= 1.419116D-01
MO Center= 6.6D-01, 2.6D-04, 2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.601640 1 Ba s 5 4.406201 1 Ba s
31 -3.475086 1 Ba dxx 4 -2.945261 1 Ba s
34 -2.776212 1 Ba dyy 36 -2.776245 1 Ba dzz
61 1.838765 2 N px 25 -1.811448 1 Ba dxx
28 -1.240085 1 Ba dyy 30 -1.240080 1 Ba dzz
Vector 29 Occ=0.000000D+00 E= 1.756548D-01
MO Center= 1.0D+00, -1.2D-04, -1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.776076 2 N py 63 -1.780829 2 N pz
32 1.677894 1 Ba dxy 33 1.682370 1 Ba dxz
14 1.046143 1 Ba py 15 1.048948 1 Ba pz
58 0.436645 2 N py 59 0.437802 2 N pz
20 -0.194749 1 Ba dxy 21 -0.195263 1 Ba dxz
Vector 30 Occ=0.000000D+00 E= 1.805476D-01
MO Center= 9.8D-01, 9.7D-06, 7.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.754195 2 N py 63 1.749533 2 N pz
32 1.660456 1 Ba dxy 33 -1.656030 1 Ba dxz
14 1.006384 1 Ba py 15 -1.003713 1 Ba pz
58 0.472262 2 N py 59 -0.470996 2 N pz
20 -0.209476 1 Ba dxy 21 0.208913 1 Ba dxz
Vector 31 Occ=0.000000D+00 E= 1.808785D-01
MO Center= -1.0D+00, 4.6D-05, 4.8D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.733858 1 Ba s 31 -3.711952 1 Ba dxx
5 3.488503 1 Ba s 4 -2.960245 1 Ba s
34 -2.052464 1 Ba dyy 36 -2.052475 1 Ba dzz
56 -1.992649 2 N s 28 -1.900600 1 Ba dyy
30 -1.900586 1 Ba dzz 60 1.829668 2 N s
Vector 32 Occ=0.000000D+00 E= 2.497225D-01
MO Center= -2.3D-01, 6.5D-06, 7.2D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.686041 1 Ba fyyz 45 1.687456 1 Ba fyzz
43 -0.548852 1 Ba fyyy 46 -0.548394 1 Ba fzzz
38 -0.041101 1 Ba fxxy 39 -0.041060 1 Ba fxxz
Vector 33 Occ=0.000000D+00 E= 2.497793D-01
MO Center= -2.3D-01, 3.3D-06, 4.1D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.676336 1 Ba fyyz 45 -1.674964 1 Ba fyzz
43 0.560119 1 Ba fyyy 46 -0.560625 1 Ba fzzz
Vector 34 Occ=0.000000D+00 E= 2.505874D-01
MO Center= -2.1D-01, 4.0D-06, 3.9D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.712928 1 Ba fxyz 5 -2.868562 1 Ba s
60 2.756461 2 N s 13 -1.571609 1 Ba px
56 -0.793725 2 N s 61 -0.574499 2 N px
4 0.537030 1 Ba s 28 0.387196 1 Ba dyy
30 0.387204 1 Ba dzz 16 0.382800 1 Ba px
Vector 35 Occ=0.000000D+00 E= 2.509072D-01
MO Center= -2.1D-01, -1.1D-05, -1.1D-05, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.928597 1 Ba fxyy 42 -1.929039 1 Ba fxzz
75 -0.033545 2 N dzz 73 0.032962 2 N dyy
Vector 36 Occ=0.000000D+00 E= 2.520529D-01
MO Center= 9.5D-02, -4.0D-05, -3.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -10.182607 2 N s 5 9.324492 1 Ba s
13 5.709540 1 Ba px 56 3.160057 2 N s
61 2.141949 2 N px 16 -1.373204 1 Ba px
31 1.204564 1 Ba dxx 4 -1.191695 1 Ba s
41 1.041391 1 Ba fxyz 28 -0.950842 1 Ba dyy
Vector 37 Occ=0.000000D+00 E= 2.685780D-01
MO Center= -2.5D-02, 4.4D-05, 4.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.700594 1 Ba fxxy 39 1.705488 1 Ba fxxz
43 -0.436919 1 Ba fyyy 46 -0.438073 1 Ba fzzz
44 -0.383712 1 Ba fyyz 45 -0.382302 1 Ba fyzz
20 0.123920 1 Ba dxy 21 0.124277 1 Ba dxz
58 -0.116631 2 N py 59 -0.116966 2 N pz
Vector 38 Occ=0.000000D+00 E= 2.759171D-01
MO Center= 1.6D-02, 2.2D-05, 2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.697763 1 Ba fxxy 39 -1.692896 1 Ba fxxz
44 0.425848 1 Ba fyyz 45 -0.426888 1 Ba fyzz
43 -0.419431 1 Ba fyyy 46 0.418167 1 Ba fzzz
58 -0.155293 2 N py 59 0.154846 2 N pz
20 0.135113 1 Ba dxy 21 -0.134726 1 Ba dxz
Vector 39 Occ=0.000000D+00 E= 3.203530D-01
MO Center= 3.7D-01, 2.3D-05, 2.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.805127 1 Ba s 4 -8.538526 1 Ba s
6 8.055788 1 Ba s 28 -5.143451 1 Ba dyy
30 -5.143446 1 Ba dzz 31 -4.337758 1 Ba dxx
25 -4.313225 1 Ba dxx 34 -3.758311 1 Ba dyy
36 -3.758309 1 Ba dzz 60 2.505712 2 N s
Vector 40 Occ=0.000000D+00 E= 3.857308D-01
MO Center= -6.7D-01, -1.8D-05, -1.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.836511 1 Ba s 4 -12.631086 1 Ba s
6 8.868317 1 Ba s 25 -8.052027 1 Ba dxx
28 -6.676842 1 Ba dyy 30 -6.676834 1 Ba dzz
34 -4.897551 1 Ba dyy 36 -4.897552 1 Ba dzz
31 -4.130416 1 Ba dxx 60 -2.541062 2 N s
Vector 41 Occ=0.000000D+00 E= 5.915653D-01
MO Center= -3.8D-01, 6.1D-05, 6.1D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.003678 1 Ba dxy 27 2.008991 1 Ba dxz
20 -1.497144 1 Ba dxy 21 -1.501110 1 Ba dxz
32 -0.663233 1 Ba dxy 33 -0.664992 1 Ba dxz
38 0.190058 1 Ba fxxy 39 0.190565 1 Ba fxxz
58 -0.183562 2 N py 59 -0.184049 2 N pz
Vector 42 Occ=0.000000D+00 E= 5.941292D-01
MO Center= -3.8D-01, 6.1D-06, 6.5D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.003273 1 Ba dxy 27 -1.997980 1 Ba dxz
20 -1.507241 1 Ba dxy 21 1.503254 1 Ba dxz
32 -0.665228 1 Ba dxy 33 0.663470 1 Ba dxz
58 -0.188149 2 N py 59 0.187651 2 N pz
38 0.179971 1 Ba fxxy 39 -0.179499 1 Ba fxxz
Vector 43 Occ=0.000000D+00 E= 6.019744D-01
MO Center= -2.1D-01, 2.7D-06, 3.1D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.602314 1 Ba dyz 23 -2.179984 1 Ba dyz
35 -1.046120 1 Ba dyz 56 0.140396 2 N s
5 -0.075011 1 Ba s 60 -0.062867 2 N s
41 -0.057760 1 Ba fxyz 52 -0.051499 2 N s
74 0.051196 2 N dyz 6 -0.049353 1 Ba s
Vector 44 Occ=0.000000D+00 E= 6.029439D-01
MO Center= -2.1D-01, 1.5D-06, 1.9D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.301742 1 Ba dyy 30 -1.301996 1 Ba dzz
22 -1.089697 1 Ba dyy 24 1.089752 1 Ba dzz
34 -0.522937 1 Ba dyy 36 0.522842 1 Ba dzz
40 -0.029333 1 Ba fxyy 42 0.029346 1 Ba fxzz
73 0.026296 2 N dyy 75 -0.026157 2 N dzz
Vector 45 Occ=0.000000D+00 E= 6.188473D-01
MO Center= -2.1D-01, -4.1D-05, -4.0D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.598034 1 Ba s 56 -4.168146 2 N s
28 -2.163750 1 Ba dyy 30 -2.163622 1 Ba dzz
6 1.947557 1 Ba s 31 -1.729703 1 Ba dxx
4 -1.658988 1 Ba s 52 1.508254 2 N s
19 -1.087232 1 Ba dxx 34 -0.797198 1 Ba dyy
Vector 46 Occ=0.000000D+00 E= 7.779488D-01
MO Center= 2.1D+00, 6.9D-04, 6.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.919296 2 N s 60 -8.346077 2 N s
5 7.043692 1 Ba s 52 -3.398123 2 N s
13 3.162261 1 Ba px 70 -1.825173 2 N dxx
73 -1.736143 2 N dyy 75 -1.736068 2 N dzz
31 1.149477 1 Ba dxx 28 -1.101900 1 Ba dyy
Vector 47 Occ=0.000000D+00 E= 7.971316D-01
MO Center= 2.4D-01, -2.2D-04, -2.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.386154 1 Ba py 12 1.390097 1 Ba pz
8 -0.846381 1 Ba py 9 -0.848789 1 Ba pz
58 0.563085 2 N py 59 0.564697 2 N pz
14 -0.462727 1 Ba py 15 -0.464041 1 Ba pz
62 -0.437071 2 N py 63 -0.438323 2 N pz
Vector 48 Occ=0.000000D+00 E= 8.055988D-01
MO Center= 3.7D-02, -1.7D-06, -9.4D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.496522 1 Ba py 12 -1.492266 1 Ba pz
8 -0.906045 1 Ba py 9 0.903469 1 Ba pz
14 -0.556937 1 Ba py 15 0.555350 1 Ba pz
38 -0.385711 1 Ba fxxy 39 0.384617 1 Ba fxxz
17 0.366546 1 Ba py 18 -0.365504 1 Ba pz
Vector 49 Occ=0.000000D+00 E= 8.475896D-01
MO Center= 1.5D+00, -1.1D-03, -1.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.260952 2 N py 59 1.264581 2 N pz
62 -0.975408 2 N py 63 -0.978216 2 N pz
11 -0.764793 1 Ba py 12 -0.767000 1 Ba pz
14 0.658904 1 Ba py 15 0.660803 1 Ba pz
32 0.611979 1 Ba dxy 33 0.613740 1 Ba dxz
Vector 50 Occ=0.000000D+00 E= 8.724105D-01
MO Center= 1.4D+00, 1.6D-03, -1.6D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.247347 2 N s 60 -5.029942 2 N s
3 2.632400 1 Ba s 4 -2.466514 1 Ba s
52 -2.089980 2 N s 61 2.013609 2 N px
13 1.971628 1 Ba px 57 -1.942769 2 N px
6 -1.513752 1 Ba s 70 -1.334872 2 N dxx
Vector 51 Occ=0.000000D+00 E= 8.724417D-01
MO Center= 1.7D+00, -8.6D-04, 9.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.324485 2 N py 59 -1.320689 2 N pz
62 -1.011467 2 N py 63 1.008569 2 N pz
32 0.625003 1 Ba dxy 33 -0.623212 1 Ba dxz
54 -0.614942 2 N py 55 0.613179 2 N pz
14 0.579559 1 Ba py 15 -0.577899 1 Ba pz
Vector 52 Occ=0.000000D+00 E= 9.848637D-01
MO Center= -8.4D-02, 1.2D-06, 1.5D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.733413 1 Ba s 25 -6.390318 1 Ba dxx
28 -6.165975 1 Ba dyy 30 -6.166002 1 Ba dzz
6 4.975431 1 Ba s 3 -4.458666 1 Ba s
34 -2.861308 1 Ba dyy 36 -2.861301 1 Ba dzz
31 -2.763166 1 Ba dxx 56 2.078526 2 N s
Vector 53 Occ=0.000000D+00 E= 1.027646D+00
MO Center= 1.8D+00, -7.5D-05, -7.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.872506 2 N dyy 75 -0.872596 2 N dzz
40 -0.229077 1 Ba fxyy 42 0.229068 1 Ba fxzz
28 -0.178819 1 Ba dyy 30 0.178769 1 Ba dzz
22 0.051387 1 Ba dyy 24 -0.051358 1 Ba dzz
34 0.036434 1 Ba dyy 36 -0.036453 1 Ba dzz
Vector 54 Occ=0.000000D+00 E= 1.028956D+00
MO Center= 1.8D+00, -5.8D-05, -5.8D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.739035 2 N dyz 56 -0.751875 2 N s
5 -0.625354 1 Ba s 60 0.622826 2 N s
41 -0.455741 1 Ba fxyz 29 -0.353782 1 Ba dyz
4 0.252131 1 Ba s 13 -0.244392 1 Ba px
52 0.232351 2 N s 61 -0.206113 2 N px
Vector 55 Occ=0.000000D+00 E= 1.193628D+00
MO Center= 1.5D+00, 3.1D-05, 3.1D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.321268 2 N dxy 72 1.325097 2 N dxz
11 0.634835 1 Ba py 12 0.636676 1 Ba pz
20 0.440625 1 Ba dxy 21 0.441902 1 Ba dxz
38 0.425918 1 Ba fxxy 39 0.427152 1 Ba fxxz
58 -0.308000 2 N py 59 -0.308893 2 N pz
Vector 56 Occ=0.000000D+00 E= 1.208235D+00
MO Center= 7.6D-02, -3.5D-05, -3.5D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.559421 1 Ba px 60 -3.497097 2 N s
5 1.967302 1 Ba s 7 -1.587016 1 Ba px
13 1.551736 1 Ba px 25 1.510236 1 Ba dxx
4 1.252033 1 Ba s 61 1.170310 2 N px
40 -0.836084 1 Ba fxyy 42 -0.836128 1 Ba fxzz
Vector 57 Occ=0.000000D+00 E= 1.222021D+00
MO Center= 1.5D+00, 3.0D-05, 3.0D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.330584 2 N dxy 72 -1.326739 2 N dxz
11 0.610063 1 Ba py 12 -0.608301 1 Ba pz
20 0.438879 1 Ba dxy 21 -0.437611 1 Ba dxz
38 0.426352 1 Ba fxxy 39 -0.425119 1 Ba fxxz
58 -0.311179 2 N py 59 0.310280 2 N pz
Vector 58 Occ=0.000000D+00 E= 1.864611D+00
MO Center= 1.3D+00, 2.0D-05, 2.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.327666 2 N s 4 -5.463298 1 Ba s
10 -3.592736 1 Ba px 3 3.094241 1 Ba s
57 -2.994652 2 N px 52 -1.956578 2 N s
73 -1.678751 2 N dyy 75 -1.678678 2 N dzz
22 1.155003 1 Ba dyy 24 1.155004 1 Ba dzz
Vector 59 Occ=0.000000D+00 E= 2.177086D+00
MO Center= 1.8D+00, 1.2D-06, 1.2D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.614860 2 N s 60 -5.641935 2 N s
5 3.587102 1 Ba s 70 -3.325344 2 N dxx
73 -3.296770 2 N dyy 75 -3.296744 2 N dzz
52 -2.598376 2 N s 13 1.871430 1 Ba px
31 0.875427 1 Ba dxx 61 0.824803 2 N px
Vector 60 Occ=0.000000D+00 E= 3.784609D+00
MO Center= 1.8D+00, -1.8D-05, -1.8D-05, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.145359 2 N py 55 1.148692 2 N pz
50 -0.919738 2 N py 51 -0.922415 2 N pz
58 -0.756922 2 N py 59 -0.759125 2 N pz
62 0.432583 2 N py 63 0.433842 2 N pz
32 -0.257545 1 Ba dxy 33 -0.258295 1 Ba dxz
Vector 61 Occ=0.000000D+00 E= 3.828895D+00
MO Center= 1.8D+00, 1.1D-07, 1.6D-07, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.147102 2 N py 55 -1.143774 2 N pz
50 -0.922705 2 N py 51 0.920028 2 N pz
58 -0.754218 2 N py 59 0.752029 2 N pz
62 0.430479 2 N py 63 -0.429230 2 N pz
32 -0.256258 1 Ba dxy 33 0.255515 1 Ba dxz
Vector 62 Occ=0.000000D+00 E= 3.864924D+00
MO Center= 1.7D+00, 1.3D-05, 1.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.782930 1 Ba s 5 4.335514 1 Ba s
3 -3.462533 1 Ba s 53 1.645460 2 N px
22 -1.583466 1 Ba dyy 24 -1.583466 1 Ba dzz
25 -1.532766 1 Ba dxx 19 -1.515643 1 Ba dxx
28 -1.375133 1 Ba dyy 30 -1.375134 1 Ba dzz
Vector 63 Occ=0.000000D+00 E= 3.966777D+00
MO Center= -8.8D-02, 4.5D-06, 4.5D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 21.060399 1 Ba s 3 -12.284578 1 Ba s
5 6.360920 1 Ba s 22 -5.745260 1 Ba dyy
24 -5.745257 1 Ba dzz 19 -5.685881 1 Ba dxx
28 -2.716342 1 Ba dyy 30 -2.716345 1 Ba dzz
25 -2.617875 1 Ba dxx 2 -2.466613 1 Ba s
Vector 64 Occ=0.000000D+00 E= 4.700810D+00
MO Center= 1.8D+00, -7.0D-06, -7.0D-06, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.947852 2 N dyz 74 -0.911091 2 N dyz
41 0.121425 1 Ba fxyz 29 0.088848 1 Ba dyz
56 0.087098 2 N s 10 -0.077232 1 Ba px
57 -0.074996 2 N px 64 -0.064408 2 N dxx
70 0.061494 2 N dxx 19 -0.057061 1 Ba dxx
Vector 65 Occ=0.000000D+00 E= 4.701855D+00
MO Center= 1.8D+00, -7.3D-06, -7.3D-06, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.975620 2 N dyy 69 -0.975610 2 N dzz
73 -0.456256 2 N dyy 75 0.456247 2 N dzz
40 0.060816 1 Ba fxyy 42 -0.060811 1 Ba fxzz
28 0.044523 1 Ba dyy 30 -0.044527 1 Ba dzz
Vector 66 Occ=0.000000D+00 E= 4.785516D+00
MO Center= 1.8D+00, -2.0D-06, -2.0D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.395278 2 N dxy 66 1.399345 2 N dxz
71 -0.757967 2 N dxy 72 -0.760176 2 N dxz
38 -0.142247 1 Ba fxxy 39 -0.142662 1 Ba fxxz
11 -0.129248 1 Ba py 12 -0.129625 1 Ba pz
26 -0.122527 1 Ba dxy 27 -0.122884 1 Ba dxz
Vector 67 Occ=0.000000D+00 E= 4.828732D+00
MO Center= 1.8D+00, 7.2D-06, 7.2D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.399378 2 N dxy 66 -1.395311 2 N dxz
71 -0.757505 2 N dxy 72 0.755304 2 N dxz
38 -0.141838 1 Ba fxxy 39 0.141426 1 Ba fxxz
11 -0.128754 1 Ba py 12 0.128380 1 Ba pz
26 -0.122063 1 Ba dxy 27 0.121708 1 Ba dxz
Vector 68 Occ=0.000000D+00 E= 5.114986D+00
MO Center= 1.8D+00, 8.1D-06, 8.1D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.265316 2 N s 10 -1.197797 1 Ba px
64 -1.191816 2 N dxx 57 -1.163535 2 N px
73 -0.858689 2 N dyy 75 -0.858539 2 N dzz
4 -0.748609 1 Ba s 19 -0.710008 1 Ba dxx
52 -0.713014 2 N s 70 0.661673 2 N dxx
Vector 69 Occ=0.000000D+00 E= 1.267656D+01
MO Center= 1.8D+00, 3.1D-08, 3.2D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.950412 2 N s 56 6.080020 2 N s
64 -3.201433 2 N dxx 67 -3.209950 2 N dyy
69 -3.209943 2 N dzz 70 -2.530353 2 N dxx
73 -2.501898 2 N dyy 75 -2.501901 2 N dzz
60 -2.342876 2 N s 48 -1.850441 2 N s
Vector 70 Occ=0.000000D+00 E= 3.504432D+01
MO Center= -2.3D-01, -2.3D-08, -2.7D-08, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.099875 1 Ba s 2 -6.036307 1 Ba s
3 -5.868775 1 Ba s 1 3.945569 1 Ba s
19 -3.725672 1 Ba dxx 22 -3.741281 1 Ba dyy
24 -3.741281 1 Ba dzz 5 2.436715 1 Ba s
28 -1.038726 1 Ba dyy 30 -1.038726 1 Ba dzz
Vector 71 Occ=0.000000D+00 E= 4.941543D+01
MO Center= 1.8D+00, -1.9D-09, -1.9D-09, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.789979 2 N s 52 5.144251 2 N s
48 -4.353614 2 N s 60 -2.848836 2 N s
47 2.613993 2 N s 70 -2.617169 2 N dxx
73 -2.575666 2 N dyy 75 -2.575666 2 N dzz
64 -2.486839 2 N dxx 67 -2.496714 2 N dyy
Vector 72 Occ=0.000000D+00 E= 5.560231D+01
MO Center= -2.3D-01, 5.4D-08, 5.5D-08, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.077805 1 Ba fxxy 39 -1.080360 1 Ba fxxz
43 -1.068633 1 Ba fyyy 44 -1.071141 1 Ba fyyz
45 -1.068608 1 Ba fyzz 46 -1.071166 1 Ba fzzz
8 1.007601 1 Ba py 9 1.009989 1 Ba pz
11 0.536276 1 Ba py 12 0.537547 1 Ba pz
Vector 73 Occ=0.000000D+00 E= 5.560418D+01
MO Center= -2.3D-01, -2.2D-09, 4.0D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.080349 1 Ba fxxy 39 1.077794 1 Ba fxxz
43 -1.071165 1 Ba fyyy 44 1.068624 1 Ba fyyz
45 -1.071157 1 Ba fyzz 46 1.068632 1 Ba fzzz
8 1.009992 1 Ba py 9 -1.007604 1 Ba pz
11 0.537554 1 Ba py 12 -0.536282 1 Ba pz
Vector 74 Occ=0.000000D+00 E= 5.584642D+01
MO Center= -2.2D-01, -5.9D-09, -5.8D-09, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.503291 1 Ba fxxx 40 -1.505087 1 Ba fxyy
42 -1.505087 1 Ba fxzz 7 1.467764 1 Ba px
10 0.677722 1 Ba px 56 0.459702 2 N s
52 0.339303 2 N s 48 -0.257630 2 N s
70 -0.230455 2 N dxx 67 -0.166020 2 N dyy
Vector 75 Occ=0.000000D+00 E= 2.689938D+02
MO Center= -2.3D-01, 6.6D-11, 7.5D-11, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.455351 1 Ba s 1 3.232460 1 Ba s
2 -3.101422 1 Ba s 3 -2.375298 1 Ba s
19 -1.556506 1 Ba dxx 22 -1.562868 1 Ba dyy
24 -1.562868 1 Ba dzz 5 0.965397 1 Ba s
28 -0.413830 1 Ba dyy 30 -0.413830 1 Ba dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.387907D+01
MO Center= 1.8D+00, -3.6D-08, -3.7D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559808 2 N s 48 0.456793 2 N s
56 0.047261 2 N s
Vector 2 Occ=1.000000D+00 E=-1.148503D+00
MO Center= -2.1D-01, -7.6D-06, -8.5D-06, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 -0.996987 1 Ba s 2 0.954445 1 Ba s
1 -0.419810 1 Ba s 4 -0.300398 1 Ba s
52 -0.034537 2 N s 5 0.028987 1 Ba s
Vector 3 Occ=1.000000D+00 E=-6.516759D-01
MO Center= 3.8D-01, 4.1D-06, 3.6D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.455098 1 Ba px 10 0.333664 1 Ba px
52 0.289787 2 N s 56 0.159235 2 N s
48 -0.099870 2 N s 3 -0.090978 1 Ba s
2 0.086457 1 Ba s 53 -0.068174 2 N px
60 0.067679 2 N s 47 -0.066482 2 N s
Vector 4 Occ=1.000000D+00 E=-5.891489D-01
MO Center= -2.2D-01, -1.0D-06, -1.7D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.409694 1 Ba py 9 0.410839 1 Ba pz
11 0.325006 1 Ba py 12 0.325914 1 Ba pz
Vector 5 Occ=1.000000D+00 E=-5.871463D-01
MO Center= -2.2D-01, -4.2D-06, -4.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.410250 1 Ba py 9 -0.409107 1 Ba pz
11 0.325736 1 Ba py 12 -0.324828 1 Ba pz
Vector 6 Occ=1.000000D+00 E=-4.342510D-01
MO Center= 1.2D+00, -2.7D-05, -2.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.475280 2 N s 56 0.396727 2 N s
7 -0.352765 1 Ba px 10 -0.284167 1 Ba px
3 -0.168539 1 Ba s 48 -0.162261 2 N s
2 0.130087 1 Ba s 47 -0.106924 2 N s
19 0.079641 1 Ba dxx 60 0.069975 2 N s
Vector 7 Occ=1.000000D+00 E=-1.346343D-01
MO Center= 1.6D+00, -7.0D-06, -6.8D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.256410 2 N py 59 -0.255666 2 N pz
54 0.239945 2 N py 55 -0.239249 2 N pz
20 0.207454 1 Ba dxy 21 -0.206852 1 Ba dxz
62 0.168834 2 N py 50 0.167522 2 N py
63 -0.168341 2 N pz 51 -0.167036 2 N pz
Vector 8 Occ=1.000000D+00 E=-1.105710D-01
MO Center= 1.4D+00, -5.1D-04, -5.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.350349 2 N px 57 0.312876 2 N px
19 -0.261781 1 Ba dxx 49 0.238536 2 N px
60 0.221559 2 N s 5 -0.200211 1 Ba s
3 0.175227 1 Ba s 61 0.174689 2 N px
40 0.165274 1 Ba fxyy 42 0.165292 1 Ba fxzz
Vector 9 Occ=0.000000D+00 E=-1.119533D-01
MO Center= 1.6D+00, 5.6D-04, 5.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.247996 2 N py 59 0.248719 2 N pz
20 0.232119 1 Ba dxy 21 0.232795 1 Ba dxz
54 0.229690 2 N py 55 0.230359 2 N pz
62 0.172433 2 N py 63 0.172932 2 N pz
50 0.158840 2 N py 51 0.159303 2 N pz
Vector 10 Occ=0.000000D+00 E=-3.297009D-02
MO Center= -2.6D-01, -9.0D-04, -9.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.389724 1 Ba s 34 -0.485243 1 Ba dyy
36 -0.485399 1 Ba dzz 4 -0.467927 1 Ba s
3 -0.350162 1 Ba s 31 -0.326808 1 Ba dxx
2 0.254144 1 Ba s 5 0.253646 1 Ba s
60 -0.240969 2 N s 25 -0.202648 1 Ba dxx
Vector 11 Occ=0.000000D+00 E= 1.098697D-03
MO Center= 8.8D-01, -1.3D-03, -1.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.086532 1 Ba s 16 1.285237 1 Ba px
5 -0.968642 1 Ba s 34 -0.563115 1 Ba dyy
36 -0.563252 1 Ba dzz 31 -0.533009 1 Ba dxx
13 -0.522957 1 Ba px 60 0.331688 2 N s
4 -0.247204 1 Ba s 56 -0.225520 2 N s
Vector 12 Occ=0.000000D+00 E= 4.264405D-03
MO Center= -9.3D-02, -4.1D-04, -4.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.760997 1 Ba py 18 -0.758671 1 Ba pz
26 -0.142687 1 Ba dxy 27 0.142250 1 Ba dxz
14 -0.110057 1 Ba py 15 0.109721 1 Ba pz
20 -0.082968 1 Ba dxy 21 0.082713 1 Ba dxz
62 0.078245 2 N py 63 -0.078007 2 N pz
Vector 13 Occ=0.000000D+00 E= 7.564016D-03
MO Center= -2.6D-01, 5.6D-04, 5.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.774253 1 Ba py 18 0.776628 1 Ba pz
26 -0.141527 1 Ba dxy 27 -0.141961 1 Ba dxz
14 -0.129739 1 Ba py 15 -0.130138 1 Ba pz
20 -0.093850 1 Ba dxy 21 -0.094137 1 Ba dxz
62 0.072836 2 N py 63 0.073060 2 N pz
Vector 14 Occ=0.000000D+00 E= 2.389125D-02
MO Center= -2.8D-01, 1.0D-03, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.605484 1 Ba s 34 -1.153895 1 Ba dyy
36 -1.153942 1 Ba dzz 31 -0.878942 1 Ba dxx
35 0.854417 1 Ba dyz 4 -0.668189 1 Ba s
23 0.595375 1 Ba dyz 29 0.511340 1 Ba dyz
28 -0.395825 1 Ba dyy 30 -0.395838 1 Ba dzz
Vector 15 Occ=0.000000D+00 E= 2.473051D-02
MO Center= -2.3D-01, 2.8D-04, 2.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.482479 1 Ba dyy 36 -0.470664 1 Ba dzz
22 0.328976 1 Ba dyy 24 -0.328864 1 Ba dzz
28 0.278701 1 Ba dyy 30 -0.274510 1 Ba dzz
Vector 16 Occ=0.000000D+00 E= 2.590119D-02
MO Center= -1.0D+00, -4.7D-04, -4.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.328772 1 Ba s 34 -2.394936 1 Ba dyy
36 -2.397193 1 Ba dzz 31 -1.754199 1 Ba dxx
4 -1.479673 1 Ba s 28 -0.882450 1 Ba dyy
30 -0.883780 1 Ba dzz 25 -0.790061 1 Ba dxx
60 -0.608875 2 N s 3 0.525284 1 Ba s
Vector 17 Occ=0.000000D+00 E= 5.062761D-02
MO Center= -1.1D+00, -9.7D-04, -9.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.749178 1 Ba s 31 -3.366412 1 Ba dxx
34 -2.071036 1 Ba dyy 36 -2.071051 1 Ba dzz
4 -1.818737 1 Ba s 25 -1.000502 1 Ba dxx
28 -0.998909 1 Ba dyy 30 -0.998881 1 Ba dzz
60 0.794028 2 N s 5 -0.723952 1 Ba s
Vector 18 Occ=0.000000D+00 E= 5.315161D-02
MO Center= -5.7D-01, -1.3D-05, -8.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.232238 1 Ba dxy 33 -1.228551 1 Ba dxz
62 -0.280476 2 N py 63 0.279636 2 N pz
17 0.249131 1 Ba py 20 0.250104 1 Ba dxy
18 -0.248389 1 Ba pz 21 -0.249357 1 Ba dxz
38 -0.186765 1 Ba fxxy 39 0.186205 1 Ba fxxz
Vector 19 Occ=0.000000D+00 E= 5.846065D-02
MO Center= -4.7D-01, 9.4D-04, 9.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.212029 1 Ba dxy 33 1.215666 1 Ba dxz
17 0.378091 1 Ba py 18 0.379227 1 Ba pz
62 -0.313845 2 N py 63 -0.314786 2 N pz
14 -0.245091 1 Ba py 15 -0.245826 1 Ba pz
20 0.240920 1 Ba dxy 21 0.241644 1 Ba dxz
Vector 20 Occ=0.000000D+00 E= 7.867753D-02
MO Center= 8.7D-02, -1.3D-03, -1.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.084688 1 Ba px 60 -3.525715 2 N s
5 3.199136 1 Ba s 6 -2.457158 1 Ba s
16 -1.898523 1 Ba px 31 1.838970 1 Ba dxx
61 0.740655 2 N px 56 0.486047 2 N s
34 0.399493 1 Ba dyy 36 0.399475 1 Ba dzz
Vector 21 Occ=0.000000D+00 E= 8.181363D-02
MO Center= -4.2D-01, 3.6D-05, 4.3D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.456355 1 Ba py 15 -1.451865 1 Ba pz
17 -1.092265 1 Ba py 18 1.088901 1 Ba pz
32 0.608828 1 Ba dxy 33 -0.606939 1 Ba dxz
11 -0.164757 1 Ba py 12 0.164251 1 Ba pz
62 -0.155909 2 N py 63 0.155422 2 N pz
Vector 22 Occ=0.000000D+00 E= 8.596733D-02
MO Center= -4.3D-01, 1.6D-03, 1.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.467980 1 Ba py 15 1.472518 1 Ba pz
17 -1.040616 1 Ba py 18 -1.043836 1 Ba pz
32 0.769439 1 Ba dxy 33 0.771808 1 Ba dxz
62 -0.244982 2 N py 63 -0.245733 2 N pz
11 -0.152823 1 Ba py 12 -0.153296 1 Ba pz
Vector 23 Occ=0.000000D+00 E= 1.173499D-01
MO Center= 3.2D-01, 2.8D-04, 2.9D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.017895 1 Ba dxy 27 -1.014709 1 Ba dxz
14 0.740281 1 Ba py 15 -0.737968 1 Ba pz
62 -0.649718 2 N py 63 0.647685 2 N pz
20 0.445294 1 Ba dxy 21 -0.443900 1 Ba dxz
32 -0.402937 1 Ba dxy 33 0.401675 1 Ba dxz
Vector 24 Occ=0.000000D+00 E= 1.209852D-01
MO Center= 2.8D-01, 2.0D-03, 2.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.014126 1 Ba dxy 27 1.017311 1 Ba dxz
14 0.697199 1 Ba py 15 0.699391 1 Ba pz
62 -0.597359 2 N py 63 -0.599233 2 N pz
32 -0.454793 1 Ba dxy 33 -0.456222 1 Ba dxz
20 0.451003 1 Ba dxy 21 0.452420 1 Ba dxz
Vector 25 Occ=0.000000D+00 E= 1.218267D-01
MO Center= -2.3D-01, -3.5D-04, -9.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.949474 1 Ba dzz 34 0.898051 1 Ba dyy
28 -0.628532 1 Ba dyy 30 0.603910 1 Ba dzz
24 0.297398 1 Ba dzz 22 -0.295281 1 Ba dyy
35 0.179707 1 Ba dyz 29 -0.119271 1 Ba dyz
6 0.059897 1 Ba s 23 -0.056959 1 Ba dyz
Vector 26 Occ=0.000000D+00 E= 1.218368D-01
MO Center= -2.3D-01, -1.3D-03, -1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.850000 1 Ba dyz 29 -1.227749 1 Ba dyz
6 0.638554 1 Ba s 23 -0.586278 1 Ba dyz
5 0.411557 1 Ba s 34 -0.363842 1 Ba dyy
4 -0.312877 1 Ba s 31 -0.238918 1 Ba dxx
30 -0.191163 1 Ba dzz 36 -0.184384 1 Ba dzz
Vector 27 Occ=0.000000D+00 E= 1.354859D-01
MO Center= 3.4D-01, -1.9D-04, -1.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.074492 1 Ba s 5 8.159947 1 Ba s
4 -6.359056 1 Ba s 34 -4.955125 1 Ba dyy
36 -4.955368 1 Ba dzz 25 -3.449840 1 Ba dxx
31 -3.290304 1 Ba dxx 28 -3.101300 1 Ba dyy
30 -3.101157 1 Ba dzz 60 -1.601759 2 N s
Vector 28 Occ=0.000000D+00 E= 1.432914D-01
MO Center= 8.6D-01, -1.5D-04, -1.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.670095 1 Ba s 5 3.766559 1 Ba s
31 -3.253460 1 Ba dxx 4 -2.421455 1 Ba s
34 -2.348872 1 Ba dyy 36 -2.349165 1 Ba dzz
61 1.954038 2 N px 25 -1.486345 1 Ba dxx
28 -0.998475 1 Ba dyy 30 -0.998307 1 Ba dzz
Vector 29 Occ=0.000000D+00 E= 1.823499D-01
MO Center= -1.1D+00, -3.1D-05, -2.7D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.539729 1 Ba s 5 3.722181 1 Ba s
31 -3.550346 1 Ba dxx 4 -2.927481 1 Ba s
34 -2.006194 1 Ba dyy 36 -2.006178 1 Ba dzz
56 -1.938320 2 N s 28 -1.899514 1 Ba dyy
30 -1.899523 1 Ba dzz 60 1.470665 2 N s
Vector 30 Occ=0.000000D+00 E= 1.824334D-01
MO Center= 1.0D+00, 1.8D-06, -2.8D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.741879 2 N py 63 1.736614 2 N pz
32 1.631863 1 Ba dxy 33 -1.626928 1 Ba dxz
14 0.985668 1 Ba py 15 -0.982689 1 Ba pz
58 0.487229 2 N py 59 -0.485754 2 N pz
38 0.246544 1 Ba fxxy 39 -0.245792 1 Ba fxxz
Vector 31 Occ=0.000000D+00 E= 1.934559D-01
MO Center= 1.1D+00, -1.3D-05, -1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.740891 2 N py 63 1.746174 2 N pz
32 -1.554679 1 Ba dxy 33 -1.559394 1 Ba dxz
14 -0.966061 1 Ba py 15 -0.968992 1 Ba pz
58 -0.500234 2 N py 59 -0.501750 2 N pz
38 -0.318646 1 Ba fxxy 39 -0.319605 1 Ba fxxz
Vector 32 Occ=0.000000D+00 E= 2.503661D-01
MO Center= -2.3D-01, 4.9D-06, 5.7D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.674501 1 Ba fyyz 45 -1.675242 1 Ba fyzz
43 0.561251 1 Ba fyyy 46 -0.561008 1 Ba fzzz
Vector 33 Occ=0.000000D+00 E= 2.516247D-01
MO Center= -2.3D-01, -4.4D-05, -4.3D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.669914 1 Ba fyyz 45 1.669219 1 Ba fyzz
43 -0.565864 1 Ba fyyy 46 -0.566151 1 Ba fzzz
41 -0.049857 1 Ba fxyz 39 0.028461 1 Ba fxxz
38 0.028295 1 Ba fxxy
Vector 34 Occ=0.000000D+00 E= 2.520959D-01
MO Center= -2.1D-01, 5.4D-05, 5.5D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.841898 1 Ba fxyz 60 -1.039460 2 N s
5 0.804354 1 Ba s 13 0.573643 1 Ba px
56 0.346870 2 N s 61 0.213042 2 N px
31 0.179990 1 Ba dxx 16 -0.134531 1 Ba px
6 -0.120073 1 Ba s 74 0.057819 2 N dyz
Vector 35 Occ=0.000000D+00 E= 2.525965D-01
MO Center= -2.2D-01, -4.5D-06, -4.1D-06, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929952 1 Ba fxyy 42 -1.929863 1 Ba fxzz
73 0.029418 2 N dyy 75 -0.029342 2 N dzz
Vector 36 Occ=0.000000D+00 E= 2.571152D-01
MO Center= 1.5D-01, 3.8D-04, 3.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -10.483341 2 N s 5 9.667471 1 Ba s
13 5.827909 1 Ba px 56 3.363788 2 N s
61 2.162286 2 N px 16 -1.382068 1 Ba px
4 -1.320306 1 Ba s 31 1.224488 1 Ba dxx
28 -1.024166 1 Ba dyy 30 -1.024167 1 Ba dzz
Vector 37 Occ=0.000000D+00 E= 2.774386D-01
MO Center= 3.8D-02, 2.3D-05, 2.4D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.691471 1 Ba fxxy 39 -1.686058 1 Ba fxxz
44 0.427533 1 Ba fyyz 45 -0.428789 1 Ba fyzz
43 -0.415989 1 Ba fyyy 46 0.414619 1 Ba fzzz
58 -0.174873 2 N py 59 0.174303 2 N pz
26 0.144956 1 Ba dxy 27 -0.144488 1 Ba dxz
Vector 38 Occ=0.000000D+00 E= 2.798196D-01
MO Center= 8.5D-02, 7.5D-05, 7.5D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.670212 1 Ba fxxy 39 1.675581 1 Ba fxxz
44 -0.441306 1 Ba fyyz 45 -0.439909 1 Ba fyzz
43 -0.403788 1 Ba fyyy 46 -0.405093 1 Ba fzzz
58 -0.209679 2 N py 59 -0.210343 2 N pz
62 0.190763 2 N py 63 0.191358 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.234491D-01
MO Center= 4.0D-01, -1.5D-06, -1.6D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.229369 1 Ba s 4 -8.869859 1 Ba s
6 8.322773 1 Ba s 28 -5.330196 1 Ba dyy
30 -5.330212 1 Ba dzz 25 -4.520424 1 Ba dxx
31 -4.510511 1 Ba dxx 34 -3.886063 1 Ba dyy
36 -3.886029 1 Ba dzz 60 2.768828 2 N s
Vector 40 Occ=0.000000D+00 E= 3.870808D-01
MO Center= -6.8D-01, 9.1D-06, 8.8D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.549818 1 Ba s 4 -12.376938 1 Ba s
6 8.581354 1 Ba s 25 -7.938799 1 Ba dxx
28 -6.510021 1 Ba dyy 30 -6.510023 1 Ba dzz
34 -4.775185 1 Ba dyy 36 -4.775174 1 Ba dzz
31 -3.950345 1 Ba dxx 60 -2.809574 2 N s
Vector 41 Occ=0.000000D+00 E= 5.941998D-01
MO Center= -3.8D-01, 5.2D-06, 5.6D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.003388 1 Ba dxy 27 -1.997028 1 Ba dxz
20 -1.508250 1 Ba dxy 21 1.503463 1 Ba dxz
32 -0.665552 1 Ba dxy 33 0.663439 1 Ba dxz
58 -0.190305 2 N py 59 0.189700 2 N pz
38 0.178798 1 Ba fxxy 39 -0.178231 1 Ba fxxz
Vector 42 Occ=0.000000D+00 E= 5.968837D-01
MO Center= -3.9D-01, 6.6D-06, 6.7D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.001909 1 Ba dxy 27 2.008282 1 Ba dxz
20 -1.500265 1 Ba dxy 21 -1.505042 1 Ba dxz
32 -0.668548 1 Ba dxy 33 -0.670676 1 Ba dxz
58 -0.195888 2 N py 59 -0.196511 2 N pz
38 0.179101 1 Ba fxxy 39 0.179671 1 Ba fxxz
Vector 43 Occ=0.000000D+00 E= 6.033283D-01
MO Center= -2.2D-01, 9.7D-06, 1.0D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.604483 1 Ba dyz 23 -2.181098 1 Ba dyz
35 -1.043721 1 Ba dyz 5 -0.061687 1 Ba s
60 0.052599 2 N s 41 -0.044138 1 Ba fxyz
74 0.035917 2 N dyz 13 -0.033897 1 Ba px
4 0.030543 1 Ba s 61 -0.027990 2 N px
Vector 44 Occ=0.000000D+00 E= 6.041174D-01
MO Center= -2.2D-01, 3.3D-06, 3.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.302704 1 Ba dyy 30 -1.302784 1 Ba dzz
22 -1.090175 1 Ba dyy 24 1.090279 1 Ba dzz
34 -0.521738 1 Ba dyy 36 0.521761 1 Ba dzz
Vector 45 Occ=0.000000D+00 E= 6.253199D-01
MO Center= -2.0D-01, 1.4D-05, 1.4D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.064860 1 Ba s 56 -3.842845 2 N s
28 -2.256092 1 Ba dyy 30 -2.255970 1 Ba dzz
6 1.992074 1 Ba s 4 -1.787591 1 Ba s
31 -1.717796 1 Ba dxx 52 1.417401 2 N s
19 -1.105953 1 Ba dxx 34 -0.843781 1 Ba dyy
Vector 46 Occ=0.000000D+00 E= 7.914773D-01
MO Center= 2.1D+00, -3.7D-04, -3.8D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.726340 2 N s 60 -8.046809 2 N s
5 6.944757 1 Ba s 52 -3.342990 2 N s
13 3.024542 1 Ba px 70 -1.791419 2 N dxx
73 -1.726581 2 N dyy 75 -1.726625 2 N dzz
28 -1.141441 1 Ba dyy 30 -1.141438 1 Ba dzz
Vector 47 Occ=0.000000D+00 E= 8.072484D-01
MO Center= -1.7D-02, 3.5D-06, 4.5D-06, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.527158 1 Ba py 12 -1.522329 1 Ba pz
8 -0.921930 1 Ba py 9 0.919016 1 Ba pz
14 -0.586676 1 Ba py 15 0.584815 1 Ba pz
38 -0.376197 1 Ba fxxy 39 0.375013 1 Ba fxxz
17 0.371400 1 Ba py 18 -0.370226 1 Ba pz
Vector 48 Occ=0.000000D+00 E= 8.095469D-01
MO Center= -8.0D-02, 4.5D-05, 4.5D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.559590 1 Ba py 12 1.564520 1 Ba pz
8 -0.936847 1 Ba py 9 -0.939810 1 Ba pz
14 -0.627679 1 Ba py 15 -0.629656 1 Ba pz
17 0.376911 1 Ba py 18 0.378103 1 Ba pz
38 -0.358517 1 Ba fxxy 39 -0.359657 1 Ba fxxz
Vector 49 Occ=0.000000D+00 E= 8.827404D-01
MO Center= 1.8D+00, -1.3D-05, -2.2D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.336037 2 N py 59 -1.332080 2 N pz
62 -1.016507 2 N py 63 1.013497 2 N pz
54 -0.629221 2 N py 55 0.627357 2 N pz
32 0.623569 1 Ba dxy 33 -0.621723 1 Ba dxz
14 0.547254 1 Ba py 15 -0.545635 1 Ba pz
Vector 50 Occ=0.000000D+00 E= 8.898693D-01
MO Center= 1.3D+00, 6.4D-04, 6.5D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.694316 2 N s 60 -5.320137 2 N s
3 2.786072 1 Ba s 4 -2.344594 1 Ba s
52 -2.241622 2 N s 13 2.067739 1 Ba px
61 2.004622 2 N px 57 -1.874596 2 N px
6 -1.776457 1 Ba s 28 1.419010 1 Ba dyy
Vector 51 Occ=0.000000D+00 E= 9.040695D-01
MO Center= 1.9D+00, -3.1D-04, -3.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.340141 2 N py 59 1.344121 2 N pz
62 -1.015047 2 N py 63 -1.018062 2 N pz
54 -0.645515 2 N py 55 -0.647432 2 N pz
32 0.614688 1 Ba dxy 33 0.616514 1 Ba dxz
14 0.495226 1 Ba py 15 0.496698 1 Ba pz
Vector 52 Occ=0.000000D+00 E= 9.896485D-01
MO Center= -3.4D-02, 3.3D-06, 3.6D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 17.611326 1 Ba s 25 -6.333538 1 Ba dxx
28 -6.071121 1 Ba dyy 30 -6.071124 1 Ba dzz
6 4.874190 1 Ba s 3 -4.333682 1 Ba s
34 -2.817917 1 Ba dyy 36 -2.817913 1 Ba dzz
31 -2.698257 1 Ba dxx 56 2.381336 2 N s
Vector 53 Occ=0.000000D+00 E= 1.072863D+00
MO Center= 1.8D+00, 3.0D-05, 3.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.874432 2 N dyy 75 -0.874416 2 N dzz
40 -0.221110 1 Ba fxyy 42 0.221113 1 Ba fxzz
28 -0.166899 1 Ba dyy 30 0.166908 1 Ba dzz
22 0.044211 1 Ba dyy 24 -0.044215 1 Ba dzz
34 0.032489 1 Ba dyy 36 -0.032486 1 Ba dzz
Vector 54 Occ=0.000000D+00 E= 1.081400D+00
MO Center= 1.8D+00, 8.1D-05, 8.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.747429 2 N dyz 41 -0.438708 1 Ba fxyz
56 0.365387 2 N s 60 -0.344158 2 N s
29 -0.328044 1 Ba dyz 5 0.293272 1 Ba s
13 0.136334 1 Ba px 52 -0.121182 2 N s
61 0.114193 2 N px 4 -0.104541 1 Ba s
Vector 55 Occ=0.000000D+00 E= 1.215520D+00
MO Center= 9.0D-02, 3.2D-06, 3.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.591367 1 Ba px 60 -3.475642 2 N s
5 2.126369 1 Ba s 7 -1.589084 1 Ba px
13 1.540157 1 Ba px 25 1.437092 1 Ba dxx
4 1.315855 1 Ba s 61 1.161616 2 N px
40 -0.848852 1 Ba fxyy 42 -0.848810 1 Ba fxzz
Vector 56 Occ=0.000000D+00 E= 1.230072D+00
MO Center= 1.6D+00, -1.0D-05, -1.0D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.331740 2 N dxy 72 -1.327763 2 N dxz
11 0.601973 1 Ba py 12 -0.600176 1 Ba pz
20 0.438410 1 Ba dxy 21 -0.437100 1 Ba dxz
38 0.426989 1 Ba fxxy 39 -0.425714 1 Ba fxxz
58 -0.317089 2 N py 59 0.316141 2 N pz
Vector 57 Occ=0.000000D+00 E= 1.238657D+00
MO Center= 1.6D+00, -4.9D-05, -4.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.327997 2 N dxy 72 1.331975 2 N dxz
11 0.590965 1 Ba py 12 0.592736 1 Ba pz
20 0.436575 1 Ba dxy 21 0.437883 1 Ba dxz
38 0.426945 1 Ba fxxy 39 0.428224 1 Ba fxxz
58 -0.329776 2 N py 59 -0.330763 2 N pz
Vector 58 Occ=0.000000D+00 E= 1.883812D+00
MO Center= 1.3D+00, 2.4D-06, 2.5D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.228051 2 N s 4 -5.455992 1 Ba s
10 -3.557124 1 Ba px 3 3.084625 1 Ba s
57 -2.985146 2 N px 52 -1.947665 2 N s
73 -1.655782 2 N dyy 75 -1.655819 2 N dzz
22 1.156168 1 Ba dyy 24 1.156164 1 Ba dzz
Vector 59 Occ=0.000000D+00 E= 2.211994D+00
MO Center= 1.8D+00, -3.3D-06, -3.4D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.542382 2 N s 60 -5.571566 2 N s
5 3.526280 1 Ba s 70 -3.302653 2 N dxx
73 -3.286373 2 N dyy 75 -3.286367 2 N dzz
52 -2.563811 2 N s 13 1.845989 1 Ba px
31 0.867945 1 Ba dxx 61 0.812029 2 N px
Vector 60 Occ=0.000000D+00 E= 3.846383D+00
MO Center= 1.8D+00, -9.8D-08, -4.1D-08, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.146204 2 N py 55 -1.142846 2 N pz
50 -0.922946 2 N py 51 0.920241 2 N pz
58 -0.752096 2 N py 59 0.749893 2 N pz
62 0.429061 2 N py 63 -0.427804 2 N pz
32 -0.255301 1 Ba dxy 33 0.254553 1 Ba dxz
Vector 61 Occ=0.000000D+00 E= 3.872420D+00
MO Center= 1.8D+00, 6.9D-05, 6.9D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.140417 2 N py 55 1.143769 2 N pz
50 -0.921168 2 N py 51 -0.923875 2 N pz
58 -0.747068 2 N py 59 -0.749263 2 N pz
62 0.425693 2 N py 63 0.426944 2 N pz
32 -0.253017 1 Ba dxy 33 -0.253760 1 Ba dxz
Vector 62 Occ=0.000000D+00 E= 3.881703D+00
MO Center= 1.6D+00, -5.9D-05, -5.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.812403 1 Ba s 5 4.634104 1 Ba s
3 -4.060026 1 Ba s 22 -1.863023 1 Ba dyy
24 -1.863023 1 Ba dzz 19 -1.792693 1 Ba dxx
25 -1.656129 1 Ba dxx 53 1.624963 2 N px
28 -1.503831 1 Ba dyy 30 -1.503831 1 Ba dzz
Vector 63 Occ=0.000000D+00 E= 3.969905D+00
MO Center= -3.4D-02, -5.4D-06, -5.5D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 20.794576 1 Ba s 3 -12.098394 1 Ba s
5 6.145748 1 Ba s 22 -5.659724 1 Ba dyy
24 -5.659722 1 Ba dzz 19 -5.606545 1 Ba dxx
28 -2.647356 1 Ba dyy 30 -2.647358 1 Ba dzz
25 -2.541495 1 Ba dxx 2 -2.433930 1 Ba s
Vector 64 Occ=0.000000D+00 E= 4.780166D+00
MO Center= 1.8D+00, 8.6D-06, 8.7D-06, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.975620 2 N dyy 69 -0.975619 2 N dzz
73 -0.453339 2 N dyy 75 0.453338 2 N dzz
40 0.060088 1 Ba fxyy 42 -0.060087 1 Ba fxzz
28 0.043900 1 Ba dyy 30 -0.043901 1 Ba dzz
Vector 65 Occ=0.000000D+00 E= 4.793780D+00
MO Center= 1.8D+00, 2.2D-05, 2.2D-05, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.947918 2 N dyz 74 -0.904131 2 N dyz
41 0.119720 1 Ba fxyz 56 -0.104738 2 N s
29 0.087382 1 Ba dyz 10 0.075777 1 Ba px
57 0.073609 2 N px 64 0.068424 2 N dxx
70 -0.052873 2 N dxx 19 0.052309 1 Ba dxx
Vector 66 Occ=0.000000D+00 E= 4.841803D+00
MO Center= 1.8D+00, -7.9D-06, -7.9D-06, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.399391 2 N dxy 66 -1.395298 2 N dxz
71 -0.756622 2 N dxy 72 0.754409 2 N dxz
38 -0.141628 1 Ba fxxy 39 0.141214 1 Ba fxxz
11 -0.128466 1 Ba py 12 0.128091 1 Ba pz
26 -0.121818 1 Ba dxy 27 0.121462 1 Ba dxz
Vector 67 Occ=0.000000D+00 E= 4.863085D+00
MO Center= 1.8D+00, -2.3D-05, -2.3D-05, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.395294 2 N dxy 66 1.399387 2 N dxz
71 -0.753547 2 N dxy 72 -0.755758 2 N dxz
38 -0.140987 1 Ba fxxy 39 -0.141400 1 Ba fxxz
11 -0.127680 1 Ba py 12 -0.128055 1 Ba pz
26 -0.121120 1 Ba dxy 27 -0.121475 1 Ba dxz
Vector 68 Occ=0.000000D+00 E= 5.153708D+00
MO Center= 1.8D+00, 2.7D-06, 2.7D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.312763 2 N s 10 -1.190438 1 Ba px
64 -1.194810 2 N dxx 57 -1.158565 2 N px
73 -0.874946 2 N dyy 75 -0.875096 2 N dzz
4 -0.764861 1 Ba s 52 -0.707078 2 N s
19 -0.700030 1 Ba dxx 70 0.639453 2 N dxx
Vector 69 Occ=0.000000D+00 E= 1.271809D+01
MO Center= 1.8D+00, -1.8D-08, -1.8D-08, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.949943 2 N s 56 6.072247 2 N s
64 -3.199607 2 N dxx 67 -3.209775 2 N dyy
69 -3.209776 2 N dzz 70 -2.528944 2 N dxx
73 -2.499211 2 N dyy 75 -2.499211 2 N dzz
60 -2.340237 2 N s 48 -1.848834 2 N s
Vector 70 Occ=0.000000D+00 E= 3.504804D+01
MO Center= -2.3D-01, 1.0D-08, 6.8D-09, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 13.099868 1 Ba s 2 -6.036281 1 Ba s
3 -5.868801 1 Ba s 1 3.945544 1 Ba s
19 -3.725694 1 Ba dxx 22 -3.741278 1 Ba dyy
24 -3.741278 1 Ba dzz 5 2.436812 1 Ba s
28 -1.038745 1 Ba dyy 30 -1.038745 1 Ba dzz
Vector 71 Occ=0.000000D+00 E= 4.943615D+01
MO Center= 1.8D+00, 1.8D-10, 2.3D-10, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.791401 2 N s 52 5.146464 2 N s
48 -4.354196 2 N s 60 -2.849335 2 N s
47 2.613837 2 N s 70 -2.617868 2 N dxx
73 -2.576359 2 N dyy 75 -2.576359 2 N dzz
64 -2.487805 2 N dxx 67 -2.497538 2 N dyy
Vector 72 Occ=0.000000D+00 E= 5.560358D+01
MO Center= -2.3D-01, -2.4D-09, 3.8D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.081419 1 Ba fxxy 39 1.076740 1 Ba fxxz
43 -1.072212 1 Ba fyyy 44 1.067570 1 Ba fyyz
45 -1.072210 1 Ba fyzz 46 1.067573 1 Ba fzzz
8 1.010985 1 Ba py 9 -1.006610 1 Ba pz
11 0.538078 1 Ba py 12 -0.535750 1 Ba pz
Vector 73 Occ=0.000000D+00 E= 5.560494D+01
MO Center= -2.3D-01, -7.9D-09, -7.9D-09, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.076689 1 Ba fxxy 39 -1.081368 1 Ba fxxz
43 -1.067573 1 Ba fyyy 44 -1.072260 1 Ba fyyz
45 -1.067621 1 Ba fyzz 46 -1.072212 1 Ba fzzz
8 1.006608 1 Ba py 9 1.010983 1 Ba pz
11 0.535747 1 Ba py 12 0.538076 1 Ba pz
Vector 74 Occ=0.000000D+00 E= 5.584821D+01
MO Center= -2.2D-01, 1.3D-08, 1.3D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.503285 1 Ba fxxx 40 -1.505053 1 Ba fxyy
42 -1.505054 1 Ba fxzz 7 1.467776 1 Ba px
10 0.677693 1 Ba px 56 0.460974 2 N s
52 0.340402 2 N s 48 -0.258458 2 N s
70 -0.230985 2 N dxx 67 -0.166532 2 N dyy
Vector 75 Occ=0.000000D+00 E= 2.689899D+02
MO Center= -2.3D-01, -4.0D-10, -3.9D-10, r^2= 6.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.455448 1 Ba s 1 3.232490 1 Ba s
2 -3.101468 1 Ba s 3 -2.375343 1 Ba s
19 -1.556540 1 Ba dxx 22 -1.562896 1 Ba dyy
24 -1.562896 1 Ba dzz 5 0.965427 1 Ba s
28 -0.413840 1 Ba dyy 30 -0.413840 1 Ba dzz
Final MO vectors
----------------
global array: alpha evecs[1:75,1:75], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00011 -0.41923 -0.04517 -0.00000 -0.00000 -0.05172
2 0.00017 0.95308 0.10380 0.00001 0.00000 0.11972
3 0.00080 -0.99501 -0.11203 -0.00000 -0.00000 -0.15087
4 -0.00252 -0.29914 -0.05619 -0.00001 -0.00000 -0.03411
5 0.01188 0.02463 -0.01630 -0.00001 0.00000 0.05402
6 -0.00265 0.00304 0.00412 -0.00000 0.00000 0.01232
7 0.00006 -0.00113 0.41436 0.00006 0.00000 -0.39543
8 0.00000 0.00000 -0.00007 0.40870 0.41022 -0.00002
9 0.00000 0.00001 -0.00007 0.40988 -0.40904 -0.00002
10 0.00013 0.00761 0.30102 0.00004 0.00000 -0.31616
11 -0.00000 0.00000 -0.00006 0.32427 0.32542 -0.00001
12 -0.00000 0.00000 -0.00006 0.32520 -0.32449 -0.00001
13 0.00767 0.00085 -0.00789 -0.00000 -0.00000 -0.01767
14 -0.00000 -0.00000 -0.00000 0.02412 0.02492 -0.00000
15 -0.00000 -0.00000 -0.00000 0.02419 -0.02485 -0.00000
16 -0.00095 0.00030 -0.00017 0.00000 -0.00000 0.00254
17 0.00000 0.00000 0.00000 -0.00969 -0.01021 0.00000
18 0.00000 0.00000 0.00000 -0.00972 0.01018 0.00000
19 0.00105 -0.00284 0.03757 0.00001 -0.00000 0.06913
20 -0.00000 0.00001 -0.00001 -0.00554 -0.00803 0.00000
21 -0.00000 0.00001 -0.00001 -0.00556 0.00800 0.00000
22 0.00024 -0.00962 -0.01815 -0.00000 -0.00000 -0.03219
23 -0.00000 -0.00400 0.00094 -0.00001 -0.00000 -0.00118
24 0.00024 -0.00963 -0.01814 -0.00000 0.00000 -0.03220
25 -0.00130 -0.01230 -0.01328 -0.00001 -0.00000 0.01611
26 -0.00000 -0.00000 -0.00000 -0.00075 -0.00133 -0.00000
27 -0.00000 -0.00000 -0.00000 -0.00075 0.00133 -0.00000
28 -0.00005 -0.01212 -0.00288 0.00000 -0.00000 -0.01599
29 0.00002 0.00078 0.00086 -0.00000 -0.00000 0.00047
30 -0.00005 -0.01211 -0.00287 0.00000 0.00000 -0.01599
31 0.00411 -0.00146 -0.00623 0.00000 -0.00000 -0.01122
32 -0.00000 0.00000 -0.00000 0.00038 0.00003 0.00000
33 -0.00000 0.00000 -0.00000 0.00038 -0.00003 0.00000
34 0.00030 -0.00240 -0.00147 0.00000 0.00000 -0.00853
35 -0.00000 -0.00025 -0.00017 -0.00000 -0.00000 0.00030
36 0.00030 -0.00240 -0.00147 0.00000 -0.00000 -0.00853
37 0.00023 -0.00184 0.01377 0.00001 -0.00000 0.03139
38 -0.00000 -0.00000 -0.00003 -0.00747 -0.00876 0.00002
39 -0.00000 -0.00000 -0.00003 -0.00750 0.00873 0.00002
40 -0.00081 0.00173 -0.02972 -0.00001 -0.00002 -0.05193
41 0.00003 -0.00171 0.01023 -0.00003 -0.00000 -0.00786
42 -0.00081 0.00172 -0.02969 -0.00001 0.00002 -0.05195
43 0.00000 0.00000 0.00001 -0.00235 0.00061 -0.00001
44 0.00000 0.00000 0.00001 0.00320 0.00434 -0.00001
45 0.00000 0.00000 0.00001 0.00323 -0.00430 -0.00001
46 0.00000 0.00000 0.00001 -0.00234 -0.00062 -0.00001
47 0.55936 0.00918 -0.07787 -0.00002 0.00000 -0.10109
48 0.45636 0.01361 -0.11750 -0.00003 0.00000 -0.15412
49 -0.00005 0.01113 -0.04189 -0.00000 0.00000 0.03924
50 -0.00000 0.00000 -0.00001 0.01112 0.00960 0.00001
51 -0.00000 0.00000 -0.00001 0.01115 -0.00958 0.00001
52 0.02597 -0.03699 0.34338 0.00009 -0.00000 0.46059
53 0.00024 0.01829 -0.06645 -0.00000 0.00000 0.05174
54 0.00000 0.00000 -0.00002 0.01652 0.01399 0.00002
55 0.00000 0.00000 -0.00002 0.01657 -0.01395 0.00001
56 0.05192 -0.01441 0.20033 0.00005 -0.00000 0.36677
57 -0.00061 0.01111 -0.04205 0.00000 -0.00000 0.03239
58 -0.00000 0.00000 -0.00001 0.01405 0.01129 0.00002
59 -0.00000 0.00000 -0.00001 0.01409 -0.01126 0.00002
60 -0.02287 -0.00357 0.06352 0.00002 0.00000 0.05527
61 0.00303 -0.00119 -0.00754 -0.00000 -0.00000 0.02626
62 0.00000 -0.00000 0.00000 -0.00014 0.00073 -0.00000
63 0.00000 -0.00000 0.00000 -0.00014 -0.00073 -0.00000
64 -0.01039 -0.00198 0.00635 0.00000 -0.00000 0.00105
65 0.00000 -0.00000 0.00002 -0.00171 -0.00173 0.00002
66 0.00000 -0.00000 0.00002 -0.00172 0.00172 0.00003
67 -0.01017 0.00030 0.00363 0.00000 -0.00000 0.00830
68 0.00079 -0.00052 0.00538 0.00000 -0.00000 0.00748
69 -0.01017 0.00030 0.00365 0.00000 0.00000 0.00832
70 -0.01886 -0.00802 0.02913 0.00000 -0.00000 0.00898
71 -0.00000 -0.00001 0.00005 -0.00934 -0.00792 0.00006
72 -0.00000 -0.00001 0.00005 -0.00937 0.00790 0.00006
73 -0.01858 -0.00039 0.01551 0.00000 -0.00000 0.02505
74 -0.00020 -0.00170 0.01472 0.00000 -0.00000 0.01971
75 -0.01858 -0.00039 0.01555 0.00000 0.00000 0.02511
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.00010 -0.00000 0.06324 -0.10849 0.02075 0.00000
2 -0.00023 0.00000 -0.14754 0.25585 -0.05093 -0.00000
3 0.00028 -0.00000 0.18490 -0.34728 0.12006 0.00000
4 0.00020 0.00000 0.12136 -0.47726 -0.17954 0.00000
5 -0.00024 -0.00000 -0.17904 0.31322 -0.89777 -0.00000
6 0.00001 -0.00000 0.10119 2.24622 1.70103 -0.00000
7 0.00026 -0.00000 0.13572 0.02633 -0.08456 -0.00000
8 -0.06105 -0.05920 0.00008 0.00000 -0.00000 -0.06110
9 -0.06123 0.05902 0.00008 0.00001 -0.00000 0.06080
10 0.00032 -0.00000 0.17305 -0.00216 -0.11298 -0.00000
11 -0.06094 -0.06222 0.00009 0.00000 -0.00001 -0.02944
12 -0.06111 0.06204 0.00009 0.00000 -0.00001 0.02930
13 0.00005 0.00000 0.06939 0.10877 -0.42092 -0.00000
14 -0.02242 -0.03036 0.00004 -0.00002 0.00005 -0.10377
15 -0.02248 0.03027 0.00005 -0.00002 0.00005 0.10327
16 0.00001 0.00000 0.03207 0.08996 1.22690 0.00000
17 0.01401 0.02309 -0.00004 -0.00004 -0.00009 0.75312
18 0.01405 -0.02303 -0.00004 -0.00005 -0.00009 -0.74949
19 -0.00029 0.00000 -0.24979 -0.04723 0.09133 0.00000
20 0.16641 0.19330 -0.00027 0.00003 0.00007 -0.07742
21 0.16689 -0.19274 -0.00027 0.00003 0.00007 0.07707
22 0.00014 -0.00001 0.12066 0.01742 -0.03347 -0.00002
23 -0.00001 0.00000 0.00133 0.00238 -0.00720 -0.00000
24 0.00014 0.00001 0.12066 0.01742 -0.03349 0.00002
25 -0.00009 0.00000 -0.11842 -0.20080 -0.12691 0.00000
26 0.06426 0.08458 -0.00014 0.00002 0.00009 -0.14018
27 0.06445 -0.08433 -0.00014 0.00002 0.00009 0.13952
28 0.00010 -0.00001 0.08440 -0.17430 -0.10355 -0.00001
29 -0.00002 -0.00000 -0.00102 0.00525 -0.00422 -0.00000
30 0.00010 0.00001 0.08439 -0.17429 -0.10356 0.00001
31 0.00001 0.00000 -0.01577 -0.28427 -0.40025 0.00000
32 0.01349 0.02359 -0.00004 -0.00001 0.00001 0.04264
33 0.01353 -0.02352 -0.00004 -0.00001 0.00001 -0.04242
34 0.00002 -0.00000 -0.00245 -0.44947 -0.46729 -0.00006
35 -0.00000 -0.00000 -0.00015 -0.01102 -0.01253 -0.00000
36 0.00002 0.00000 -0.00245 -0.44951 -0.46733 0.00006
37 -0.00013 -0.00000 -0.10609 -0.00676 0.02069 0.00000
38 0.11632 0.12415 -0.00016 0.00002 0.00002 -0.03735
39 0.11666 -0.12379 -0.00015 0.00002 0.00002 0.03717
40 0.00020 -0.00002 0.16213 0.01836 -0.03786 0.00001
41 -0.00003 -0.00000 -0.00053 0.00441 -0.00174 0.00000
42 0.00020 0.00002 0.16213 0.01837 -0.03786 -0.00001
43 -0.03084 -0.03274 0.00004 -0.00000 -0.00000 0.00104
44 -0.03102 0.03308 0.00004 -0.00000 -0.00000 -0.00282
45 -0.03093 -0.03317 0.00004 -0.00000 -0.00000 0.00282
46 -0.03093 0.03264 0.00004 -0.00000 -0.00000 -0.00103
47 0.00000 0.00000 0.00508 0.01600 0.01032 0.00000
48 0.00001 0.00000 0.00839 0.02508 0.01658 0.00000
49 0.00037 -0.00000 0.24682 -0.03709 -0.07503 -0.00000
50 0.18356 0.17318 -0.00022 0.00002 0.00001 -0.02584
51 0.18409 -0.17268 -0.00022 0.00002 0.00001 0.02571
52 -0.00003 -0.00000 -0.03017 -0.06896 -0.01888 0.00000
53 0.00055 -0.00000 0.36354 -0.05066 -0.10340 -0.00000
54 0.26986 0.24957 -0.00031 0.00002 0.00001 -0.03478
55 0.27064 -0.24885 -0.00031 0.00002 0.00001 0.03461
56 -0.00003 -0.00000 -0.03205 -0.18578 -0.21468 -0.00000
57 0.00053 -0.00000 0.33297 -0.05342 -0.15327 -0.00000
58 0.28034 0.26470 -0.00035 0.00004 0.00003 -0.05812
59 0.28116 -0.26393 -0.00035 0.00004 0.00003 0.05785
60 0.00021 0.00000 0.22222 -0.21414 0.29363 0.00000
61 0.00011 -0.00000 0.14627 -0.05278 -0.09237 -0.00000
62 0.10934 0.15226 -0.00025 -0.00001 -0.00000 0.08915
63 0.10966 -0.15182 -0.00025 -0.00001 -0.00000 -0.08870
64 0.00000 -0.00000 -0.00132 -0.00169 -0.00003 0.00000
65 -0.00101 -0.00113 -0.00000 -0.00000 -0.00000 0.00161
66 -0.00102 0.00112 -0.00000 -0.00000 -0.00000 -0.00160
67 0.00000 -0.00000 0.00095 -0.00046 -0.00030 0.00000
68 -0.00000 -0.00000 -0.00061 -0.00143 -0.00092 0.00000
69 0.00000 0.00000 0.00094 -0.00047 -0.00030 -0.00000
70 -0.00003 -0.00000 -0.01504 -0.00102 0.02374 0.00000
71 -0.03324 -0.02992 0.00005 -0.00001 -0.00001 0.00698
72 -0.03334 0.02983 0.00005 -0.00001 -0.00001 -0.00695
73 0.00001 -0.00000 0.00064 0.00786 0.01803 0.00000
74 -0.00000 -0.00000 -0.00005 0.00014 -0.00082 0.00000
75 0.00001 0.00000 0.00064 0.00786 0.01802 -0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00001 -0.01040 0.00003 0.08062 0.00001 0.01880
2 0.00002 0.02553 -0.00008 -0.19883 -0.00002 -0.05310
3 -0.00002 -0.06523 0.00020 0.54129 0.00006 0.33420
4 -0.00009 0.15904 -0.00047 -1.58401 -0.00012 -1.83651
5 -0.00002 0.02509 -0.00006 -0.48302 0.00004 -0.78379
6 0.00051 -0.76728 0.00222 8.14822 0.00052 7.88493
7 -0.00000 -0.00855 0.00002 0.05795 -0.00001 -0.11950
8 -0.06204 -0.00001 -0.00000 -0.00001 0.04753 -0.00000
9 -0.06234 -0.00001 0.00000 -0.00001 0.04766 -0.00001
10 -0.00000 -0.01179 0.00003 0.09427 -0.00000 -0.12066
11 -0.03005 -0.00000 -0.00000 -0.00000 0.03768 -0.00001
12 -0.03020 -0.00000 0.00000 -0.00000 0.03779 -0.00001
13 -0.00005 -0.04146 0.00014 0.22223 0.00014 0.05356
14 -0.10638 -0.00007 -0.00006 0.00008 -0.06759 -0.00003
15 -0.10689 -0.00007 0.00006 0.00008 -0.06779 -0.00003
16 0.00012 0.04982 -0.00016 -0.29128 -0.00022 -0.35375
17 0.74929 0.00010 0.00008 -0.00004 0.15996 -0.00003
18 0.75293 0.00010 -0.00008 -0.00004 0.16042 -0.00003
19 -0.00002 -0.01928 0.00006 0.15686 -0.00009 -0.05843
20 -0.06659 -0.00006 -0.00005 -0.00002 0.30706 -0.00002
21 -0.06693 -0.00006 0.00005 -0.00002 0.30792 -0.00002
22 0.00001 0.00401 0.33019 -0.02862 0.00005 0.07903
23 -0.00005 0.65655 -0.00006 0.06564 0.00008 -0.00003
24 0.00001 0.00393 -0.33021 -0.02843 0.00005 0.07903
25 -0.00008 0.07848 -0.00023 -0.85707 -0.00015 -1.02449
26 -0.13130 -0.00008 -0.00007 0.00002 0.23799 -0.00005
27 -0.13195 -0.00008 0.00007 0.00002 0.23866 -0.00005
28 -0.00002 0.09637 0.28072 -0.95380 -0.00001 -1.00455
29 -0.00003 0.56691 -0.00005 0.05466 0.00007 0.00166
30 -0.00002 0.09630 -0.28128 -0.95365 -0.00001 -1.00455
31 -0.00015 0.17760 -0.00051 -1.96745 -0.00029 -3.39683
32 0.04870 -0.00012 -0.00010 0.00002 1.13674 -0.00017
33 0.04892 -0.00012 0.00010 0.00002 1.13990 -0.00018
34 -0.00014 0.24797 0.46957 -2.63641 -0.00015 -2.10743
35 -0.00015 0.92658 -0.00008 0.10621 0.00013 -0.00627
36 -0.00014 0.24785 -0.47102 -2.63611 -0.00015 -2.10744
37 -0.00001 0.00130 -0.00000 -0.01805 0.00001 0.06557
38 -0.03618 0.00003 0.00002 -0.00002 -0.16755 0.00003
39 -0.03636 0.00003 -0.00003 -0.00002 -0.16802 0.00003
40 0.00001 -0.00299 -0.01119 0.03031 -0.00001 -0.11761
41 0.00001 -0.02404 0.00000 -0.00293 -0.00001 -0.00777
42 0.00001 -0.00298 0.01120 0.03031 -0.00001 -0.11763
43 0.00127 -0.00000 -0.00001 0.00000 0.04595 -0.00001
44 0.00037 -0.00002 -0.00001 0.00000 0.04873 -0.00001
45 0.00035 -0.00003 0.00001 0.00000 0.04862 -0.00001
46 0.00127 -0.00000 0.00001 0.00000 0.04608 -0.00001
47 0.00000 0.00025 -0.00000 0.00204 -0.00000 -0.01738
48 0.00001 0.00045 -0.00000 0.00290 -0.00001 -0.02674
49 0.00000 -0.00219 0.00001 0.01039 0.00001 -0.00385
50 -0.02343 0.00001 0.00001 -0.00000 -0.06957 0.00000
51 -0.02355 0.00001 -0.00001 -0.00000 -0.06977 0.00000
52 -0.00002 -0.00098 0.00000 -0.04506 0.00001 0.13193
53 0.00000 -0.00356 0.00001 0.02593 0.00001 -0.01497
54 -0.03245 0.00002 0.00002 -0.00001 -0.10465 0.00001
55 -0.03261 0.00002 -0.00002 -0.00001 -0.10494 0.00001
56 0.00000 -0.00869 0.00002 0.15960 0.00007 -0.01929
57 -0.00001 -0.00173 0.00001 -0.03381 -0.00000 0.03863
58 -0.05253 0.00002 0.00002 -0.00000 -0.12651 -0.00001
59 -0.05279 0.00002 -0.00002 -0.00000 -0.12686 -0.00001
60 0.00004 0.07731 -0.00023 -0.61095 0.00006 0.81288
61 0.00005 -0.04324 0.00013 0.39432 0.00019 -0.28492
62 0.09867 0.00005 0.00004 -0.00003 -0.21392 0.00012
63 0.09913 0.00005 -0.00005 -0.00003 -0.21452 0.00012
64 -0.00000 -0.00033 0.00000 0.00245 -0.00000 -0.00041
65 0.00155 0.00000 0.00000 -0.00000 -0.00240 0.00001
66 0.00156 0.00000 -0.00000 -0.00000 -0.00241 0.00001
67 0.00000 0.00023 0.00099 -0.00197 0.00000 0.00254
68 -0.00000 0.00200 -0.00000 0.00005 0.00000 0.00159
69 0.00000 0.00023 -0.00099 -0.00197 0.00000 0.00254
70 -0.00000 -0.00135 0.00000 -0.00917 -0.00001 0.01874
71 0.00742 0.00000 0.00000 0.00000 -0.00251 0.00000
72 0.00746 0.00000 -0.00000 0.00000 -0.00252 0.00000
73 -0.00000 0.00156 0.01305 -0.02461 -0.00000 0.03155
74 0.00000 0.02585 -0.00000 -0.00013 -0.00000 0.00248
75 -0.00000 0.00156 -0.01306 -0.02462 -0.00000 0.03155
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00000 0.00380 -0.00000 -0.00001 0.00001 -0.00000
2 0.00000 -0.01149 0.00000 0.00002 -0.00002 0.00000
3 -0.00000 0.07372 -0.00000 -0.00006 -0.00002 0.00000
4 0.00001 -0.11182 0.00001 0.00031 0.00052 -0.00000
5 0.00001 3.18342 0.00005 0.00085 -0.00088 0.00000
6 -0.00003 -2.04994 -0.00007 -0.00141 -0.00084 0.00001
7 0.00000 -0.14144 -0.00000 -0.00005 0.00001 -0.00000
8 0.05512 0.00003 -0.11474 -0.10532 -0.03066 -0.02655
9 -0.05496 0.00003 0.10198 -0.11773 -0.03074 0.02648
10 0.00000 -0.08184 -0.00000 -0.00002 -0.00000 -0.00000
11 0.04684 0.00004 -0.17581 -0.15754 -0.01084 -0.00945
12 -0.04671 0.00005 0.15668 -0.17658 -0.01087 0.00943
13 0.00000 3.99618 0.00007 0.00128 -0.00051 -0.00000
14 -0.10445 -0.00041 1.52650 1.35338 0.67720 0.72944
15 0.10416 -0.00041 -1.36203 1.51874 0.67896 -0.72750
16 0.00000 -1.94100 -0.00004 -0.00068 0.00003 0.00000
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25 26 27 28 29 30
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31 0.10181 0.00000 0.00001 0.13331 0.86794 0.00000
32 -0.00002 -0.04973 -0.05422 -0.00001 -0.00000 -0.25530
33 -0.00002 0.04958 -0.05438 -0.00001 -0.00000 0.25455
34 0.01698 0.00000 -0.00003 0.05857 -0.02868 0.00000
35 -0.00127 -0.00000 0.00001 -0.00093 -0.00025 0.00000
36 0.01698 -0.00000 -0.00003 0.05856 -0.02868 0.00000
37 -0.41367 -0.00000 -0.00005 -0.08712 0.06516 -0.00000
38 -0.00005 0.42699 0.42695 0.00000 -0.00000 0.03299
39 -0.00005 -0.42571 0.42822 0.00000 -0.00000 -0.03289
40 -0.84885 -0.00001 -0.00005 1.02037 -0.23416 -0.00000
41 0.01469 0.00000 -0.00012 0.00325 -0.00014 -0.00000
42 -0.84881 0.00001 -0.00005 1.02038 -0.23416 0.00000
43 0.00001 -0.23570 -0.23243 0.00000 -0.00000 -0.01511
44 0.00001 0.23432 -0.23464 0.00000 -0.00000 0.01503
45 0.00001 -0.23503 -0.23394 0.00000 -0.00000 -0.01508
46 0.00001 0.23500 -0.23313 0.00000 -0.00000 0.01507
47 0.01443 0.00000 -0.00000 0.00958 -0.13838 0.00000
48 0.02313 0.00000 -0.00001 0.01320 -0.33855 -0.00000
49 0.06450 -0.00000 0.00001 0.02802 0.04334 0.00000
50 0.00000 0.03550 0.03705 -0.00000 -0.00001 -0.92295
51 0.00000 -0.03540 0.03716 -0.00000 -0.00001 0.92024
52 -0.08242 -0.00000 -0.00014 -1.94766 -2.56381 0.00000
53 0.14668 0.00000 0.00006 0.37446 0.07059 -0.00000
54 0.00002 0.10277 0.11051 0.00001 0.00001 1.14620
55 0.00002 -0.10247 0.11084 0.00001 0.00001 -1.14285
56 -0.53033 0.00000 0.00049 6.22805 11.54238 0.00000
57 0.73031 0.00000 -0.00007 -2.98515 -0.27010 0.00000
58 -0.00003 -0.31709 -0.32978 -0.00002 -0.00000 -0.75210
59 -0.00003 0.31614 -0.33076 -0.00002 -0.00000 0.74989
60 -3.47564 -0.00000 -0.00063 -0.59572 -5.57157 -0.00000
61 1.16162 0.00000 0.00021 0.41736 0.81203 -0.00000
62 0.00003 -0.00344 0.00534 0.00002 0.00000 0.42906
63 0.00003 0.00343 0.00536 0.00002 0.00000 -0.42780
64 0.02510 0.00000 0.00000 0.01893 -0.04944 -0.00000
65 0.00000 0.00945 0.00856 0.00000 -0.00004 0.03550
66 0.00000 -0.00942 0.00858 0.00000 -0.00004 -0.03539
67 -0.01246 -0.00000 -0.00000 -0.03029 -0.06898 -0.00000
68 0.00179 -0.00000 -0.00001 0.00496 -0.01167 0.00000
69 -0.01246 0.00000 -0.00000 -0.03027 -0.06902 0.00000
70 0.12422 -0.00000 -0.00008 0.59221 -3.30265 -0.00000
71 -0.00012 1.33174 1.32800 -0.00002 0.00001 0.03171
72 -0.00012 -1.32776 1.33198 -0.00002 0.00001 -0.03161
73 -0.10401 0.00010 -0.00011 -1.65578 -3.28637 0.00000
74 -0.04683 0.00000 0.00060 -0.01264 0.00203 0.00000
75 -0.10414 -0.00010 -0.00011 -1.65582 -3.28637 -0.00000
61 62 63 64 65 66
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00255 0.45033 1.46318 0.00000 -0.00604 -0.00000
2 0.00407 -0.72269 -2.43393 -0.00000 0.01158 0.00000
3 0.02320 -4.06003 -12.09839 0.00000 -0.00189 0.00000
4 -0.03249 5.81240 20.79458 -0.00000 0.02159 -0.00000
5 -0.02810 4.63410 6.14575 0.00000 -0.03402 -0.00000
6 -0.00624 1.03954 1.66831 0.00000 -0.00879 -0.00000
7 0.00033 -0.05364 -0.02640 0.00000 -0.00467 0.00000
8 -0.00818 -0.00005 0.00000 -0.00003 -0.00006 0.03417
9 -0.00820 -0.00005 0.00000 0.00003 -0.00006 -0.03407
10 0.00066 -0.09611 0.20433 -0.00000 0.07578 -0.00000
11 0.05004 0.00032 -0.00001 0.00011 0.00023 -0.12847
12 0.05019 0.00032 -0.00001 -0.00011 0.00023 0.12809
13 -0.00138 0.21435 -0.07355 -0.00000 0.00681 -0.00000
14 -0.14997 -0.00095 0.00003 0.00002 0.00003 -0.01837
15 -0.15041 -0.00095 0.00003 -0.00002 0.00003 0.01832
16 0.00071 -0.11060 0.04412 0.00000 -0.00071 0.00000
17 -0.00261 -0.00002 0.00000 -0.00000 -0.00001 0.00308
18 -0.00262 -0.00002 0.00000 0.00000 -0.00001 -0.00307
19 0.01020 -1.79269 -5.60654 -0.00000 0.05231 0.00000
20 0.01593 0.00010 -0.00001 0.00010 0.00021 -0.11483
21 0.01598 0.00010 -0.00001 -0.00010 0.00021 0.11449
22 0.01062 -1.86302 -5.65972 -0.00507 0.00282 -0.00000
23 -0.00000 0.00017 0.00067 -0.00003 -0.01005 -0.00000
24 0.01062 -1.86302 -5.65972 0.00507 0.00279 0.00000
25 0.00997 -1.65613 -2.54150 -0.00000 0.02578 0.00000
26 0.14145 0.00089 -0.00003 0.00011 0.00022 -0.12182
27 0.14186 0.00089 -0.00003 -0.00011 0.00022 0.12146
28 0.00898 -1.50383 -2.64736 0.04390 0.01321 0.00004
29 -0.00000 0.00016 -0.00064 0.00025 0.08738 0.00000
30 0.00898 -1.50383 -2.64736 -0.04390 0.01347 -0.00004
31 0.00394 -0.65354 -0.94401 -0.00000 0.00704 0.00000
32 -0.25302 -0.00160 0.00005 -0.00002 -0.00003 0.01811
33 -0.25376 -0.00160 0.00005 0.00002 -0.00003 -0.01806
34 0.00392 -0.64947 -0.93968 -0.00523 0.00558 -0.00000
35 0.00000 -0.00005 0.00023 -0.00003 -0.01039 -0.00000
36 0.00392 -0.64947 -0.93968 0.00522 0.00555 0.00000
37 -0.00042 0.06598 -0.01670 -0.00000 0.00405 -0.00000
38 0.03264 0.00021 -0.00001 0.00013 0.00025 -0.14163
39 0.03273 0.00021 -0.00001 -0.00013 0.00025 0.14121
40 0.00110 -0.17369 -0.00566 0.06009 -0.02076 0.00005
41 -0.00000 0.00052 0.00057 0.00035 0.11972 0.00000
42 0.00110 -0.17369 -0.00565 -0.06009 -0.02041 -0.00005
43 -0.01490 -0.00009 0.00000 -0.00005 -0.00011 0.05918
44 -0.01499 -0.00009 0.00000 0.00005 -0.00011 -0.05895
45 -0.01495 -0.00009 0.00000 -0.00005 -0.00011 0.05912
46 -0.01495 -0.00009 0.00000 0.00005 -0.00011 -0.05901
47 0.00004 -0.00666 0.00792 0.00000 -0.00179 -0.00000
48 -0.00004 0.00670 0.01658 0.00000 -0.00256 -0.00000
49 0.00798 -1.25241 0.38872 -0.00000 0.00642 -0.00000
50 -0.92117 -0.00582 0.00019 -0.00003 -0.00006 0.03101
51 -0.92387 -0.00584 0.00019 0.00003 -0.00006 -0.03092
52 0.00299 -0.46203 0.16712 -0.00000 0.04409 -0.00000
53 -0.01036 1.62496 -0.44008 0.00000 -0.01738 0.00000
54 1.14042 0.00720 -0.00023 0.00005 0.00010 -0.05519
55 1.14377 0.00722 -0.00023 -0.00005 0.00010 0.05503
56 -0.00866 1.32897 -0.76050 0.00000 -0.10474 0.00000
57 0.00718 -1.11810 0.45476 -0.00000 0.07361 -0.00000
58 -0.74707 -0.00471 0.00015 -0.00008 -0.00017 0.09086
59 -0.74926 -0.00472 0.00015 0.00008 -0.00017 -0.09059
60 0.00414 -0.64174 0.22222 0.00000 -0.01318 0.00000
61 -0.00378 0.58942 -0.21875 0.00000 -0.00370 -0.00000
62 0.42569 0.00268 -0.00008 -0.00003 -0.00006 0.03316
63 0.42694 0.00269 -0.00008 0.00003 -0.00006 -0.03307
64 -0.00055 0.08748 0.02148 -0.00000 0.06842 -0.00000
65 0.03571 0.00023 -0.00000 -0.00124 -0.00249 1.39939
66 0.03582 0.00023 -0.00000 0.00123 -0.00250 -1.39530
67 0.00006 -0.01007 -0.00539 0.97562 -0.03700 0.00086
68 -0.00002 0.00252 0.00269 0.00566 1.94792 0.00000
69 0.00006 -0.01006 -0.00538 -0.97562 -0.03135 -0.00086
70 0.00179 -0.27545 0.13173 0.00000 -0.05287 0.00000
71 0.03099 0.00019 -0.00001 0.00067 0.00135 -0.75662
72 0.03108 0.00019 -0.00001 -0.00067 0.00136 0.75441
73 0.00192 -0.29323 0.19813 -0.45334 0.04153 -0.00040
74 0.00001 -0.00156 -0.00134 -0.00263 -0.90413 -0.00000
75 0.00192 -0.29324 0.19813 0.45334 0.03890 0.00040
67 68 69 70 71 72
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00002 0.06468 -0.00120 3.94554 -0.01562 -0.00000
2 0.00004 -0.13116 -0.00430 -6.03628 0.02169 0.00000
3 0.00002 0.27029 0.06459 -5.86880 0.11124 0.00000
4 0.00001 -0.76486 -0.22680 13.09987 -0.34123 -0.00000
5 -0.00007 0.53379 1.24306 2.43681 1.49559 -0.00000
6 -0.00004 0.06868 -0.24183 0.59423 -0.31299 -0.00000
7 -0.00001 0.07097 0.02063 -0.00866 -0.06002 0.00000
8 0.03390 0.00000 -0.00000 0.00000 -0.00000 1.01098
9 0.03400 0.00000 -0.00000 0.00000 -0.00000 -1.00661
10 0.00022 -1.19044 -0.03269 0.03887 -0.03546 0.00000
11 -0.12768 -0.00001 0.00000 0.00000 -0.00000 0.53808
12 -0.12805 -0.00001 0.00000 0.00000 -0.00000 -0.53575
13 0.00004 -0.01473 0.75994 0.00423 0.94509 -0.00000
14 -0.01823 -0.00000 -0.00000 -0.00000 -0.00000 0.02718
15 -0.01829 -0.00000 -0.00000 -0.00000 -0.00000 -0.02706
16 -0.00001 0.00187 -0.09217 0.00334 -0.11786 0.00000
17 0.00308 0.00000 0.00000 0.00000 0.00000 -0.01774
18 0.00309 0.00000 0.00000 0.00000 0.00000 0.01766
19 0.00017 -0.70003 0.07779 -3.72569 0.12973 0.00000
20 -0.11432 -0.00001 0.00000 -0.00000 -0.00000 -0.00189
21 -0.11466 -0.00001 0.00000 -0.00000 -0.00000 0.00188
22 0.00002 0.06811 0.00587 -3.74128 0.03183 0.00000
23 -0.00002 -0.00056 -0.00002 0.00001 -0.00001 0.00000
24 0.00002 0.06811 0.00587 -3.74128 0.03183 0.00000
25 0.00007 -0.36530 -0.16026 -1.02452 -0.16819 -0.00000
26 -0.12112 -0.00001 0.00000 0.00000 -0.00000 -0.00968
27 -0.12147 -0.00001 0.00000 0.00000 -0.00000 0.00963
28 0.00004 -0.15232 -0.02170 -1.03874 -0.01273 -0.00000
29 0.00015 0.00510 0.00000 -0.00002 0.00001 -0.00000
30 0.00004 -0.15231 -0.02170 -1.03874 -0.01273 0.00000
31 0.00003 -0.03632 0.39625 -0.34406 0.49583 0.00000
32 0.01809 0.00000 -0.00000 -0.00000 -0.00000 0.00235
33 0.01814 0.00000 -0.00000 -0.00000 -0.00000 -0.00234
34 0.00002 -0.06216 0.02075 -0.34704 0.03162 0.00000
35 -0.00002 -0.00062 0.00000 0.00000 -0.00000 0.00000
36 0.00002 -0.06216 0.02075 -0.34704 0.03162 -0.00000
37 0.00001 -0.06160 0.02522 -0.00074 0.10624 -0.00000
38 -0.14099 -0.00001 -0.00000 -0.00000 0.00000 -1.08142
39 -0.14140 -0.00001 -0.00000 -0.00000 0.00000 1.07674
40 -0.00006 0.31290 -0.05957 -0.01590 -0.01634 -0.00000
41 0.00021 0.00692 -0.00005 0.00002 -0.00000 0.00000
42 -0.00006 0.31292 -0.05957 -0.01590 -0.01634 -0.00000
43 0.05882 0.00000 -0.00000 -0.00000 0.00000 -1.07221
44 0.05910 0.00000 -0.00000 -0.00000 0.00000 1.06757
45 0.05893 0.00000 -0.00000 -0.00000 0.00000 -1.07221
46 0.05899 0.00000 -0.00000 -0.00000 0.00000 1.06757
47 -0.00001 0.00030 -0.13865 0.00405 2.61384 0.00000
48 -0.00002 -0.00439 -1.84883 -0.00755 -4.35420 -0.00000
49 0.00002 -0.08903 -0.02305 0.00015 -0.01938 -0.00000
50 0.03116 0.00000 0.00000 0.00000 -0.00000 -0.00055
51 0.03125 0.00000 0.00000 0.00000 -0.00000 0.00055
52 0.00012 -0.70708 6.94994 0.01932 5.14646 0.00000
53 -0.00005 0.26209 0.05647 0.01255 0.05690 -0.00000
54 -0.05528 -0.00000 -0.00000 -0.00000 0.00000 0.00173
55 -0.05544 -0.00000 -0.00000 -0.00000 0.00000 -0.00172
56 -0.00013 2.31276 6.07225 -0.01354 6.79140 0.00000
57 0.00021 -1.15856 -0.10474 0.02763 -0.09886 0.00000
58 0.09089 0.00000 0.00000 -0.00000 0.00000 0.00781
59 0.09116 0.00000 0.00000 -0.00000 0.00000 -0.00778
60 -0.00011 -0.07603 -2.34024 -0.01691 -2.84933 0.00000
61 0.00000 0.08819 0.31824 -0.01187 0.38955 -0.00000
62 0.03280 0.00000 0.00000 0.00000 0.00000 -0.00088
63 0.03290 0.00000 0.00000 0.00000 0.00000 0.00087
64 0.00020 -1.19481 -3.19961 -0.01501 -2.48780 -0.00000
65 1.39529 0.00009 -0.00000 -0.00000 0.00000 -0.00013
66 1.39939 0.00009 -0.00000 -0.00000 0.00000 0.00013
67 -0.00011 0.58327 -3.20978 -0.00641 -2.49754 -0.00000
68 0.00347 0.11258 -0.00036 -0.00000 0.00024 0.00000
69 -0.00010 0.58360 -3.20978 -0.00641 -2.49754 -0.00000
70 -0.00021 0.63945 -2.52894 -0.00230 -2.61787 -0.00000
71 -0.75355 -0.00005 0.00000 0.00000 -0.00000 -0.01450
72 -0.75576 -0.00005 0.00000 0.00000 -0.00000 0.01443
73 0.00006 -0.87495 -2.49921 -0.00136 -2.57636 -0.00000
74 -0.00160 -0.05119 0.00010 -0.00000 -0.00008 0.00000
75 0.00006 -0.87510 -2.49921 -0.00136 -2.57636 -0.00000
73 74 75
----------- ----------- -----------
1 -0.00000 -0.01169 3.23249
2 0.00000 0.01842 -3.10147
3 0.00000 0.03282 -2.37534
4 -0.00001 -0.12119 5.45545
5 -0.00000 -0.00225 0.96543
6 0.00000 0.00896 0.23434
7 0.00006 1.46778 -0.00469
8 1.00661 -0.00004 0.00000
9 1.01098 -0.00004 0.00000
10 0.00003 0.67769 0.01530
11 0.53575 -0.00002 0.00000
12 0.53808 -0.00002 0.00000
13 -0.00000 -0.06909 0.00079
14 0.02706 -0.00000 -0.00000
15 0.02718 -0.00000 -0.00000
16 0.00000 0.03259 0.00142
17 -0.01767 0.00000 0.00000
18 -0.01774 0.00000 0.00000
19 0.00000 0.05754 -1.55654
20 -0.00189 0.00000 0.00000
21 -0.00190 0.00000 0.00000
22 0.00000 0.01000 -1.56290
23 0.00000 -0.00001 0.00000
24 0.00000 0.01000 -1.56290
25 -0.00001 -0.13802 -0.40783
26 -0.00962 0.00000 -0.00000
27 -0.00966 0.00000 -0.00000
28 -0.00000 -0.01368 -0.41384
29 -0.00000 0.00001 -0.00000
30 -0.00000 -0.01368 -0.41384
31 0.00000 0.02184 -0.13631
32 0.00233 -0.00000 -0.00000
33 0.00234 -0.00000 -0.00000
34 -0.00000 -0.00889 -0.13696
35 0.00000 -0.00000 0.00000
36 -0.00000 -0.00889 -0.13696
37 -0.00006 -1.50329 0.00099
38 -1.07669 0.00004 -0.00000
39 -1.08137 0.00004 -0.00000
40 -0.00006 -1.50505 -0.00513
41 0.00000 0.00002 0.00001
42 -0.00006 -1.50505 -0.00513
43 -1.06757 0.00004 -0.00000
44 -1.07226 0.00004 0.00000
45 -1.06762 0.00004 0.00000
46 -1.07221 0.00004 -0.00000
47 0.00001 0.14498 -0.00071
48 -0.00001 -0.25846 0.00145
49 -0.00000 -0.00927 -0.00015
50 -0.00055 -0.00000 0.00000
51 -0.00055 -0.00000 0.00000
52 0.00001 0.34040 0.00095
53 -0.00000 -0.01879 0.00493
54 0.00173 -0.00000 0.00000
55 0.00173 -0.00000 0.00000
56 0.00002 0.46097 -0.01312
57 0.00000 -0.00649 0.01148
58 0.00777 -0.00000 -0.00000
59 0.00780 -0.00000 -0.00000
60 0.00000 0.05666 -0.00394
61 -0.00000 -0.07316 -0.00505
62 -0.00087 0.00000 0.00000
63 -0.00087 0.00000 0.00000
64 -0.00001 -0.12827 -0.00259
65 -0.00013 0.00000 -0.00000
66 -0.00013 0.00000 -0.00000
67 -0.00001 -0.16653 0.00064
68 -0.00000 0.00001 0.00000
69 -0.00001 -0.16653 0.00064
70 -0.00001 -0.23099 0.00170
71 -0.01442 0.00000 0.00000
72 -0.01448 0.00000 0.00000
73 -0.00001 -0.14704 0.00246
74 0.00000 -0.00000 -0.00000
75 -0.00001 -0.14704 0.00246
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 0.994 1.000 1.000 0.994 0.988 0.999 0.999 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 19 17 18 20
overlap 0.997 1.000 0.995 0.858 1.000 0.858 0.974 0.999 0.999 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 24 23 26 25 27 28 31 30
overlap 0.998 0.984 0.997 1.000 0.993 0.995 0.993 0.993 0.985 0.999
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 33 32 34 35 36 38 37 39 40
overlap 0.999 0.999 1.000 0.933 1.000 0.932 0.992 1.000 0.999 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 42 41 43 44 45 46 48 47 51 50
overlap 1.000 1.000 1.000 1.000 0.999 0.998 0.962 0.999 0.962 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 49 52 53 54 57 55 56 58 59 61
overlap 0.999 0.998 1.000 0.991 0.999 0.998 1.000 1.000 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 62 63 65 64 67 66 68 69 70
overlap 1.000 0.999 0.999 0.993 1.000 1.000 1.000 0.993 1.000 1.000
alpha 71 72 73 74 75
beta 71 73 72 74 75
overlap 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7548 (Exact = 0.7500)
center of mass
--------------
x = -0.07331516 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 190.683625391786 0.000000000000
0.000000000000 0.000000000000 190.683625391786
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -9.000000 -8.000000 17.000000
1 1 0 0 -5.292572 -14.140891 -10.946923 19.795242
1 0 1 0 0.001380 0.000331 0.001049 0.000000
1 0 0 1 0.001398 0.000339 0.001059 0.000000
2 2 0 0 -42.248598 -69.016402 -58.046955 84.814759
2 1 1 0 0.005551 0.001027 0.004523 0.000000
2 1 0 1 0.005568 0.001031 0.004537 0.000000
2 0 2 0 -20.791743 -11.008571 -9.783173 0.000000
2 0 1 1 1.192141 0.127654 1.064486 0.000000
2 0 0 2 -20.784780 -11.007810 -9.776970 0.000000
Task times cpu: 172.4s wall: 173.8s
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-pbe-126687.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 32 is plotted
max element 0.45906368236153883
Task times cpu: 1.9s wall: 2.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-126687.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
max element 0.45090593302570403
Task times cpu: 1.9s wall: 1.9s
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-pbe-126687.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 31 is plotted
max element 0.19050875947621917
Task times cpu: 1.9s wall: 1.9s
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-pbe-126687.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 32 is plotted
max element 0.45023555951286809
Task times cpu: 2.1s wall: 2.1s
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: 2887 2887 1.41e+04 6400 4231 0 0 1.49e+04
number of processes/call -4.53e+13 8.70e+14 5.51e+13 0.00e+00 0.00e+00
bytes total: 3.23e+08 8.75e+07 1.33e+08 0.00e+00 0.00e+00 1.19e+05
bytes remote: 1.77e+08 2.83e+07 8.90e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1066464 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 42 53
current total bytes 0 0
maximum total bytes 313824 29325048
maximum total K-bytes 314 29326
maximum total M-bytes 1 30
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: 181.0s wall: 182.6s
# MYMACHINENAME: Eric Bylaska - arrow15.emsl.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.