Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-6-28-18-5-173039.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 173039 ########################
#
# NWChemJobId: 649cceb2a2ee2d606c5a02be
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jun 28 17:21:46 2023
# - adding tag osmiles:[Ru+]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 173039
# - mformula = Ru1
# - name = [Ru+]
# - smiles = [Ru+]
# - csmiles = [Ru+]
# - InChI = InChI=1S/Ru/q+1
# - InChIKey = LMYKTNLGBUMKNF-UHFFFAOYSA-N
# - pubchem_cid = 4052590
# - pubchem_smiles = [Ru+]
# - pubchem_iupac = ruthenium(1+)
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 4
# - 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
#
#
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#
#
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#
#
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title "swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4"
#machinejob:Shirky
#vtag= osmiles:[Ru+]:osmiles
echo
start dft-pbe0-173039
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ru 0.93869 0.02765 0.07401
end
basis "ao basis" cartesian print
Ru library Def2-TZVP
end
ecp
Ru library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 4
xc pbe0
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe0-173039.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
23
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe0-173039.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
24
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe0-173039.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
20
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe0-173039.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
21
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 173039 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = arrow10
program = /home/bylaska/bin/nwchem
date = Wed Jun 28 18:05:05 2023
compiled = Tue_Jan_31_18:33:42_2023
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-285-g7894149
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-6-28-18-5-173039.nw
prefix = dft-pbe0-173039.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-173039.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: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
---------------------------------------------------------
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 Ru 44.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Ru 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
Ru (Ruthenium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.60000000E+01 -0.206340
1 S 1.39105817E+01 0.335504
2 S 4.79679714E+00 1.000000
3 S 1.15554256E+00 1.000000
4 S 5.24557412E-01 1.000000
5 S 1.07345726E-01 1.000000
6 S 3.94327602E-02 1.000000
7 P 1.11872087E+01 0.053225
7 P 6.24776887E+00 -0.227317
7 P 1.62794729E+00 0.478695
7 P 7.93264935E-01 0.502133
8 P 3.67072769E-01 1.000000
9 P 1.15000000E-01 1.000000
10 P 3.70000000E-02 1.000000
11 D 5.73418466E+00 -0.035266
11 D 2.24836863E+00 0.218025
11 D 9.83769784E-01 0.447096
12 D 4.03794456E-01 1.000000
13 D 1.49786182E-01 1.000000
14 F 9.43140000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ru Def2-TZVP 14 40 6s4p3d1f
library name resolved from: .nwchemrc
library file name is:
ECP "ecp basis" -> "" (cartesian)
-----
Ru (Ruthenium) Replaces 28 electrons
---------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 11.360000 -28.340616
1 U L Both 2.00 5.680000 -4.944629
2 U-s Both 2.00 11.105269 209.822971
2 U-s Both 2.00 5.414745 30.654726
2 U-s Both 2.00 11.360000 28.340616
2 U-s Both 2.00 5.680000 4.944629
3 U-p Both 2.00 9.771271 146.336182
3 U-p Both 2.00 5.073991 24.127877
3 U-p Both 2.00 11.360000 28.340616
3 U-p Both 2.00 5.680000 4.944629
4 U-d Both 2.00 7.671423 67.515897
4 U-d Both 2.00 4.136565 9.870104
4 U-d Both 2.00 11.360000 28.340616
4 U-d Both 2.00 5.680000 4.944629
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ru 44.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ru Def2-TZVP 14 40 6s4p3d1f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 15
Alpha electrons : 9
Beta electrons : 6
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ru 1.30 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
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: -107.74525729
Renormalizing density from 16.00 to 15
Non-variational initial energy
------------------------------
Total energy = -91.556593
1-e energy = -152.961776
2-e energy = 61.405183
HOMO = -0.829792
LUMO = -0.829792
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-173039.movecs
Time after variat. SCF: 1.8
Time prior to 1st pass: 1.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244758
Stack Space remaining (MW): 62.26 62258748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -94.3219990327 -9.43D+01 1.71D-02 5.85D-01 2.3
1.42D-02 3.59D-01
d= 0,ls=0.5,diis 2 -94.3037835397 1.82D-02 6.09D-03 6.61D-01 2.8
5.35D-03 4.42D-01
d= 0,ls=0.5,diis 3 -94.4723518118 -1.69D-01 2.06D-03 5.14D-02 3.2
1.70D-03 3.22D-02
d= 0,ls=0.5,diis 4 -94.4911661750 -1.88D-02 7.44D-04 3.27D-03 3.7
8.59D-04 2.44D-03
d= 0,ls=0.5,diis 5 -94.4939508374 -2.78D-03 3.29D-04 5.64D-04 4.1
6.83D-04 9.27D-04
Resetting Diis
d= 0,ls=0.5,diis 6 -94.4953856184 -1.43D-03 1.76D-04 1.18D-04 4.6
5.68D-04 6.78D-04
d= 0,ls=0.5,diis 7 -94.4964585268 -1.07D-03 1.38D-04 4.31D-05 5.1
5.59D-04 6.44D-04
d= 0,ls=0.5,diis 8 -94.4974949170 -1.04D-03 1.03D-04 3.39D-05 5.5
5.01D-04 6.51D-04
d= 0,ls=0.5,diis 9 -94.4984275091 -9.33D-04 7.50D-05 3.98D-05 5.9
2.47D-04 6.62D-04
d= 0,ls=0.5,diis 10 -94.4988598218 -4.32D-04 6.22D-05 1.30D-04 6.4
3.10D-04 7.03D-04
d= 0,ls=0.5,diis 11 -94.4994405911 -5.81D-04 6.77D-05 1.19D-04 6.8
3.45D-04 6.99D-04
d= 0,ls=0.5,diis 12 -94.5000927871 -6.52D-04 9.00D-05 1.02D-04 7.3
4.25D-04 6.94D-04
d= 0,ls=0.5,diis 13 -94.5009031064 -8.10D-04 1.05D-04 7.15D-05 7.7
4.79D-04 6.83D-04
d= 0,ls=0.5,diis 14 -94.5018194089 -9.16D-04 2.20D-04 5.07D-05 8.2
7.16D-04 6.73D-04
d= 0,ls=0.5,diis 15 -94.5031872946 -1.37D-03 2.04D-04 2.37D-05 8.6
8.03D-04 6.59D-04
d= 0,ls=0.5,diis 16 -94.5046953354 -1.51D-03 9.61D-04 3.28D-05 9.1
2.11D-03 6.43D-04
d= 0,ls=0.5,diis 17 -94.5081538340 -3.46D-03 4.05D-04 1.49D-03 9.5
1.30D-03 1.17D-03
d= 0,ls=0.5,diis 18 -94.5104698112 -2.32D-03 6.97D-04 6.57D-04 10.0
1.43D-03 7.20D-04
d= 0,ls=0.5,diis 19 -94.5125331009 -2.06D-03 6.64D-04 8.23D-04 10.5
1.57D-03 6.88D-04
d= 0,ls=0.5,diis 20 -94.5144025782 -1.87D-03 4.44D-04 1.27D-03 10.9
9.55D-04 7.62D-04
d= 0,ls=0.5,diis 21 -94.5155708417 -1.17D-03 4.06D-04 4.61D-04 11.4
9.96D-04 4.01D-04
d= 0,ls=0.5,diis 22 -94.5164643026 -8.93D-04 3.56D-04 4.72D-04 11.8
9.30D-04 3.43D-04
d= 0,ls=0.5,diis 23 -94.5171485091 -6.84D-04 2.58D-04 4.77D-04 12.3
7.61D-04 2.81D-04
d= 0,ls=0.5,diis 24 -94.5176229038 -4.74D-04 2.06D-04 3.63D-04 12.8
5.93D-04 1.97D-04
d= 0,ls=0.5,diis 25 -94.5179314606 -3.09D-04 1.56D-04 1.87D-04 13.2
5.34D-04 1.34D-04
d= 0,ls=0.5,diis 26 -94.5181400407 -2.09D-04 1.33D-04 1.61D-04 13.7
4.61D-04 9.55D-05
d= 0,ls=0.5,diis 27 -94.5182791518 -1.39D-04 8.21D-05 1.43D-04 14.1
3.48D-04 7.00D-05
d= 0,ls=0.5,diis 28 -94.5183692728 -9.01D-05 6.33D-05 7.55D-05 14.6
2.94D-04 4.28D-05
d= 0,ls=0.5,diis 29 -94.5184226577 -5.34D-05 4.67D-05 5.75D-05 15.0
2.29D-04 3.06D-05
d= 0,ls=0.5,diis 30 -94.5184554521 -3.28D-05 2.72D-05 3.80D-05 15.5
1.57D-04 1.87D-05
d= 0,ls=0.5,diis 31 -94.5184743713 -1.89D-05 1.90D-05 1.85D-05 16.0
1.19D-04 9.30D-06
d= 0,ls=0.5,diis 32 -94.5184844291 -1.01D-05 1.10D-05 1.04D-05 16.4
8.03D-05 5.20D-06
d= 0,ls=0.5,diis 33 -94.5184900059 -5.58D-06 5.92D-06 4.85D-06 16.9
6.12D-05 2.51D-06
d= 0,ls=0.5,diis 34 -94.5184930561 -3.05D-06 3.93D-06 2.65D-06 17.3
4.45D-05 1.41D-06
d= 0,ls=0.5,diis 35 -94.5184948352 -1.78D-06 4.82D-06 1.36D-06 17.8
3.88D-05 7.58D-07
d= 0,ls=0.5,diis 36 -94.5184959516 -1.12D-06 2.94D-06 1.01D-06 18.3
2.92D-05 5.41D-07
d= 0,ls=0.5,diis 37 -94.5184966453 -6.94D-07 6.61D-06 5.97D-07 18.7
2.42D-05 3.27D-07
d= 0,ls=0.5,diis 38 -94.5184971322 -4.87D-07 4.50D-06 3.77D-07 19.1
1.91D-05 2.10D-07
d= 0,ls=0.5,diis 39 -94.5184974345 -3.02D-07 4.95D-06 2.40D-07 19.6
1.59D-05 1.34D-07
d= 0,ls=0.5,diis 40 -94.5184976389 -2.04D-07 3.67D-06 1.57D-07 20.1
1.19D-05 8.71D-08
d= 0,ls=0.5,diis 41 -94.5184977682 -1.29D-07 4.44D-06 8.84D-08 20.5
1.10D-05 5.17D-08
d= 0,ls=0.5,diis 42 -94.5184978579 -8.97D-08 2.93D-06 6.82D-08 20.9
8.36D-06 3.85D-08
Total DFT energy = -94.518497914763
One electron energy = -160.563203235220
Coulomb energy = 76.030135841986
Exchange-Corr. energy = -9.985430521529
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 19.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.346896D+00
MO Center= -9.4D-10, 2.5D-09, 8.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.858406 1 Ru s 2 -0.657586 1 Ru s
4 0.446412 1 Ru s 1 0.156935 1 Ru s
Vector 2 Occ=1.000000D+00 E=-2.192352D+00
MO Center= 8.7D-10, 8.2D-10, 2.5D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.830869 1 Ru px 8 -0.196208 1 Ru py
10 0.172162 1 Ru px 9 -0.090652 1 Ru pz
11 -0.040656 1 Ru py
Vector 3 Occ=1.000000D+00 E=-2.192336D+00
MO Center= -5.2D-10, 1.2D-09, -1.1D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.852920 1 Ru pz 12 0.176729 1 Ru pz
7 0.079588 1 Ru px 8 -0.057041 1 Ru py
Vector 4 Occ=1.000000D+00 E=-2.192307D+00
MO Center= -8.6D-10, -7.0D-10, 3.1D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.833850 1 Ru py 7 0.200951 1 Ru px
11 0.172780 1 Ru py 10 0.041638 1 Ru px
9 0.037015 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-5.613301D-01
MO Center= -1.6D-09, 2.4D-09, 1.3D-09, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.428937 1 Ru d 2 21 -0.355254 1 Ru d 0
28 0.303670 1 Ru d 2 26 -0.251505 1 Ru d 0
22 -0.154139 1 Ru d 1 33 0.139270 1 Ru d 2
31 -0.115343 1 Ru d 0 27 -0.109125 1 Ru d 1
20 -0.065256 1 Ru d -1 32 -0.050046 1 Ru d 1
Vector 6 Occ=1.000000D+00 E=-5.613251D-01
MO Center= -2.0D-09, 3.5D-09, 9.8D-10, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.462468 1 Ru d -1 25 0.327408 1 Ru d -1
22 0.308451 1 Ru d 1 27 0.218372 1 Ru d 1
23 0.174109 1 Ru d 2 30 0.150155 1 Ru d -1
28 0.123262 1 Ru d 2 32 0.100149 1 Ru d 1
33 0.056531 1 Ru d 2
Vector 7 Occ=1.000000D+00 E=-5.613136D-01
MO Center= -1.4D-10, 4.0D-09, 1.1D-09, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -0.337350 1 Ru d 0 19 0.333484 1 Ru d -2
23 -0.303437 1 Ru d 2 26 -0.238829 1 Ru d 0
24 0.236093 1 Ru d -2 28 -0.214821 1 Ru d 2
20 0.147435 1 Ru d -1 31 -0.109533 1 Ru d 0
29 0.108283 1 Ru d -2 25 0.104378 1 Ru d -1
Vector 8 Occ=1.000000D+00 E=-5.295888D-01
MO Center= -2.6D-09, 5.1D-09, 1.0D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.463295 1 Ru d -2 24 0.330913 1 Ru d -2
21 0.284338 1 Ru d 0 26 0.203092 1 Ru d 0
23 0.180426 1 Ru d 2 29 0.168350 1 Ru d -2
28 0.128870 1 Ru d 2 31 0.103317 1 Ru d 0
33 0.065562 1 Ru d 2 20 -0.028598 1 Ru d -1
Vector 9 Occ=1.000000D+00 E=-5.295871D-01
MO Center= -2.4D-10, 2.4D-09, 1.5D-09, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.461115 1 Ru d 1 27 0.329355 1 Ru d 1
20 -0.310044 1 Ru d -1 25 -0.221449 1 Ru d -1
32 0.167555 1 Ru d 1 21 -0.125826 1 Ru d 0
30 -0.112660 1 Ru d -1 26 -0.089872 1 Ru d 0
19 0.065844 1 Ru d -2 24 0.047030 1 Ru d -2
Vector 10 Occ=0.000000D+00 E=-3.584827D-01
MO Center= -5.6D-09, 1.5D-08, 5.0D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.915216 1 Ru s 3 -0.458064 1 Ru s
4 -0.293921 1 Ru s 6 0.290158 1 Ru s
2 0.251559 1 Ru s 1 -0.055933 1 Ru s
Vector 11 Occ=0.000000D+00 E=-1.996867D-01
MO Center= 1.1D-08, -2.5D-09, -2.4D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.601481 1 Ru px 16 0.478490 1 Ru px
7 -0.251451 1 Ru px 14 -0.190557 1 Ru py
17 -0.151589 1 Ru py 8 0.079662 1 Ru py
10 -0.046117 1 Ru px 15 -0.027204 1 Ru pz
Vector 12 Occ=0.000000D+00 E=-1.996799D-01
MO Center= -1.1D-09, 1.4D-09, -5.5D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.630351 1 Ru pz 18 0.501487 1 Ru pz
9 -0.263519 1 Ru pz 12 -0.048335 1 Ru pz
13 0.034065 1 Ru px 16 0.027101 1 Ru px
Vector 13 Occ=0.000000D+00 E=-1.996752D-01
MO Center= -4.7D-09, -1.2D-08, 1.1D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.601811 1 Ru py 17 0.478807 1 Ru py
8 -0.251589 1 Ru py 13 0.189438 1 Ru px
16 0.150721 1 Ru px 7 -0.079196 1 Ru px
11 -0.046151 1 Ru py 15 -0.026980 1 Ru pz
Vector 14 Occ=0.000000D+00 E=-5.360017D-02
MO Center= -1.4D-08, 3.7D-08, 1.2D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.121178 1 Ru s 6 -1.957971 1 Ru s
4 -0.427649 1 Ru s 3 -0.271694 1 Ru s
2 0.172258 1 Ru s 1 -0.037474 1 Ru s
Vector 15 Occ=0.000000D+00 E= 3.934118D-03
MO Center= 2.1D-08, -5.6D-09, -1.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.357904 1 Ru px 16 -1.274413 1 Ru px
14 -0.379285 1 Ru py 17 0.355967 1 Ru py
7 -0.240038 1 Ru px 10 -0.146157 1 Ru px
15 -0.074215 1 Ru pz 18 0.069651 1 Ru pz
8 0.067047 1 Ru py 11 0.040824 1 Ru py
Vector 16 Occ=0.000000D+00 E= 3.939291D-03
MO Center= -8.2D-10, 2.9D-10, -1.1D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.409470 1 Ru pz 18 -1.322790 1 Ru pz
9 -0.249150 1 Ru pz 12 -0.151713 1 Ru pz
13 0.080766 1 Ru px 16 -0.075799 1 Ru px
Vector 17 Occ=0.000000D+00 E= 3.943310D-03
MO Center= -7.8D-09, -2.7D-08, 8.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.359890 1 Ru py 17 -1.276244 1 Ru py
13 0.377954 1 Ru px 16 -0.354704 1 Ru px
8 -0.240383 1 Ru py 11 -0.146383 1 Ru py
7 -0.066810 1 Ru px 10 -0.040684 1 Ru px
15 -0.034553 1 Ru pz 18 0.032427 1 Ru pz
Vector 18 Occ=0.000000D+00 E= 1.521032D-01
MO Center= 1.6D-09, -8.4D-10, -1.2D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.885492 1 Ru d 2 31 -0.702099 1 Ru d 0
28 -0.359787 1 Ru d 2 32 -0.320075 1 Ru d 1
26 0.285272 1 Ru d 0 23 -0.219863 1 Ru d 2
21 0.174326 1 Ru d 0 30 -0.154529 1 Ru d -1
27 0.130051 1 Ru d 1 22 0.079473 1 Ru d 1
Vector 19 Occ=0.000000D+00 E= 1.521054D-01
MO Center= 2.4D-09, -3.0D-09, -5.1D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.936735 1 Ru d -1 32 0.624071 1 Ru d 1
25 -0.380606 1 Ru d -1 33 0.370648 1 Ru d 2
27 -0.253573 1 Ru d 1 20 -0.232584 1 Ru d -1
22 -0.154954 1 Ru d 1 28 -0.150599 1 Ru d 2
23 -0.092030 1 Ru d 2 29 -0.054530 1 Ru d -2
Vector 20 Occ=0.000000D+00 E= 1.521107D-01
MO Center= -1.2D-09, -3.7D-09, -8.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.707535 1 Ru d 0 29 0.680564 1 Ru d -2
33 -0.588986 1 Ru d 2 30 0.302462 1 Ru d -1
26 0.287482 1 Ru d 0 24 -0.276527 1 Ru d -2
28 0.239315 1 Ru d 2 21 0.175676 1 Ru d 0
19 -0.168982 1 Ru d -2 23 0.146242 1 Ru d 2
Vector 21 Occ=0.000000D+00 E= 1.593907D-01
MO Center= 2.5D-09, -4.3D-09, -5.4D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.950339 1 Ru d -2 31 0.600745 1 Ru d 0
24 -0.398695 1 Ru d -2 33 0.372197 1 Ru d 2
26 -0.252029 1 Ru d 0 19 -0.239657 1 Ru d -2
28 -0.156145 1 Ru d 2 21 -0.151494 1 Ru d 0
23 -0.093860 1 Ru d 2 32 -0.070968 1 Ru d 1
Vector 22 Occ=0.000000D+00 E= 1.593922D-01
MO Center= -7.7D-10, -4.1D-10, -1.0D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.951493 1 Ru d 1 30 -0.643921 1 Ru d -1
27 -0.399180 1 Ru d 1 25 0.270139 1 Ru d -1
22 -0.239947 1 Ru d 1 31 -0.230011 1 Ru d 0
29 0.184963 1 Ru d -2 20 0.162382 1 Ru d -1
26 0.096496 1 Ru d 0 24 -0.077597 1 Ru d -2
Vector 23 Occ=0.000000D+00 E= 1.130357D+00
MO Center= -6.7D-09, 4.6D-09, 1.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.194344 1 Ru px 13 -1.412876 1 Ru px
7 -1.334875 1 Ru px 11 -0.601191 1 Ru py
16 0.508370 1 Ru px 14 0.387090 1 Ru py
8 0.365720 1 Ru py 12 -0.176717 1 Ru pz
17 -0.139280 1 Ru py 15 0.113783 1 Ru pz
Vector 24 Occ=0.000000D+00 E= 1.130368D+00
MO Center= -1.2D-09, 3.3D-09, 3.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.274097 1 Ru pz 15 -1.464221 1 Ru pz
9 -1.383392 1 Ru pz 18 0.526844 1 Ru pz
10 0.151505 1 Ru px 11 -0.115467 1 Ru py
13 -0.097549 1 Ru px 7 -0.092164 1 Ru px
14 0.074346 1 Ru py 8 0.070242 1 Ru py
Vector 25 Occ=0.000000D+00 E= 1.130384D+00
MO Center= 9.1D-10, 1.1D-08, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.198417 1 Ru py 14 -1.415487 1 Ru py
8 -1.337356 1 Ru py 10 0.608034 1 Ru px
17 0.509308 1 Ru py 13 -0.391493 1 Ru px
7 -0.369883 1 Ru px 16 0.140863 1 Ru px
12 0.071116 1 Ru pz 15 -0.045790 1 Ru pz
Vector 26 Occ=0.000000D+00 E= 1.458247D+00
MO Center= 2.8D-09, -7.3D-09, -2.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.960691 1 Ru s 3 3.802907 1 Ru s
5 1.803076 1 Ru s 2 -1.042819 1 Ru s
6 -0.782116 1 Ru s 1 0.233695 1 Ru s
Vector 27 Occ=0.000000D+00 E= 1.535377D+00
MO Center= 1.2D-09, -3.1D-09, -1.0D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.623848 1 Ru f -1 40 -0.580419 1 Ru f 3
38 0.441072 1 Ru f 1 39 0.234068 1 Ru f 2
34 0.125408 1 Ru f -3 35 -0.075626 1 Ru f -2
37 0.056111 1 Ru f 0
Vector 28 Occ=0.000000D+00 E= 1.557922D+00
MO Center= 3.6D-09, -1.1D-09, -1.4D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.704743 1 Ru f 0 39 -0.545345 1 Ru f 2
35 0.412198 1 Ru f -2 38 0.139802 1 Ru f 1
40 -0.120447 1 Ru f 3 34 -0.043055 1 Ru f -3
Vector 29 Occ=0.000000D+00 E= 1.557949D+00
MO Center= 8.6D-10, -4.2D-09, -9.5D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.856223 1 Ru f -3 38 0.307997 1 Ru f 1
36 -0.244873 1 Ru f -1 35 0.205834 1 Ru f -2
40 0.200278 1 Ru f 3 39 0.168987 1 Ru f 2
37 0.031975 1 Ru f 0
Vector 30 Occ=0.000000D+00 E= 1.557963D+00
MO Center= -4.2D-10, -5.3D-09, -1.2D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.707405 1 Ru f 2 37 0.614591 1 Ru f 0
36 -0.237756 1 Ru f -1 34 -0.214130 1 Ru f -3
35 -0.126284 1 Ru f -2 40 0.059400 1 Ru f 3
Vector 31 Occ=0.000000D+00 E= 1.576258D+00
MO Center= 1.9D-09, -5.4D-09, -1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.736733 1 Ru f 1 40 0.458953 1 Ru f 3
34 -0.415288 1 Ru f -3 35 0.198379 1 Ru f -2
37 -0.181903 1 Ru f 0 39 0.034815 1 Ru f 2
11 -0.028166 1 Ru py
Vector 32 Occ=0.000000D+00 E= 1.576272D+00
MO Center= 1.2D-09, -4.1D-09, -1.9D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.831779 1 Ru f -2 39 0.341317 1 Ru f 2
38 -0.326669 1 Ru f 1 36 0.231272 1 Ru f -1
37 -0.159084 1 Ru f 0 34 -0.077158 1 Ru f -3
12 0.028674 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 1.576278D+00
MO Center= 2.4D-09, -5.0D-09, -1.5D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.663580 1 Ru f -1 40 0.627864 1 Ru f 3
37 0.251048 1 Ru f 0 38 -0.203560 1 Ru f 1
35 -0.186306 1 Ru f -2 34 0.158100 1 Ru f -3
39 -0.033182 1 Ru f 2 10 0.028105 1 Ru px
Vector 34 Occ=0.000000D+00 E= 1.586401D+00
MO Center= 1.3D-10, 1.4D-09, 2.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.230799 1 Ru d 2 26 -1.015853 1 Ru d 0
23 -0.889165 1 Ru d 2 21 0.733882 1 Ru d 0
33 -0.559277 1 Ru d 2 31 0.461605 1 Ru d 0
27 -0.437978 1 Ru d 1 22 0.316408 1 Ru d 1
32 0.199018 1 Ru d 1 25 -0.182635 1 Ru d -1
Vector 35 Occ=0.000000D+00 E= 1.586405D+00
MO Center= -1.2D-10, 1.0D-09, 2.7D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.323215 1 Ru d -1 20 -0.955929 1 Ru d -1
27 0.884950 1 Ru d 1 22 -0.639315 1 Ru d 1
30 -0.601271 1 Ru d -1 28 0.496681 1 Ru d 2
32 -0.402122 1 Ru d 1 23 -0.358817 1 Ru d 2
33 -0.225693 1 Ru d 2 24 -0.074769 1 Ru d -2
Vector 36 Occ=0.000000D+00 E= 1.586414D+00
MO Center= -1.0D-09, 1.8D-10, 3.5D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.967135 1 Ru d 0 24 0.954614 1 Ru d -2
28 -0.865526 1 Ru d 2 21 0.698687 1 Ru d 0
19 -0.689642 1 Ru d -2 23 0.625282 1 Ru d 2
31 0.439467 1 Ru d 0 29 -0.433777 1 Ru d -2
25 0.425859 1 Ru d -1 33 0.393296 1 Ru d 2
Vector 37 Occ=0.000000D+00 E= 1.608278D+00
MO Center= 1.0D-09, -1.3D-09, 6.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.343002 1 Ru d -2 19 -0.975247 1 Ru d -2
26 0.829983 1 Ru d 0 29 -0.607516 1 Ru d -2
21 -0.602708 1 Ru d 0 28 0.523696 1 Ru d 2
23 -0.380291 1 Ru d 2 31 -0.375448 1 Ru d 0
33 -0.236897 1 Ru d 2 25 -0.072281 1 Ru d -1
Vector 38 Occ=0.000000D+00 E= 1.608279D+00
MO Center= -8.2D-10, 7.6D-10, -2.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.338530 1 Ru d 1 22 -0.972000 1 Ru d 1
25 -0.901349 1 Ru d -1 20 0.654531 1 Ru d -1
32 -0.605493 1 Ru d 1 30 0.407732 1 Ru d -1
26 -0.355504 1 Ru d 0 21 0.258156 1 Ru d 0
24 0.207273 1 Ru d -2 31 0.160815 1 Ru d 0
Vector 39 Occ=0.000000D+00 E= 2.767452D+01
MO Center= 2.5D-12, -6.8D-12, -2.3D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.191990 1 Ru s 3 -2.274496 1 Ru s
1 -1.683654 1 Ru s 4 1.409694 1 Ru s
5 -0.410180 1 Ru s 6 0.169358 1 Ru s
Vector 40 Occ=0.000000D+00 E= 9.643124D+01
MO Center= 4.6D-15, -1.3D-14, -4.2D-15, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.936740 1 Ru s 2 -1.453412 1 Ru s
3 0.745328 1 Ru s 4 -0.442050 1 Ru s
5 0.126954 1 Ru s 6 -0.052475 1 Ru s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.247492D+00
MO Center= -9.2D-10, 2.4D-09, 8.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.876138 1 Ru s 2 -0.662078 1 Ru s
4 0.430778 1 Ru s 1 0.157600 1 Ru s
Vector 2 Occ=1.000000D+00 E=-2.076966D+00
MO Center= 1.4D-10, 1.2D-09, 8.8D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.820428 1 Ru px 8 -0.244201 1 Ru py
10 0.160810 1 Ru px 9 -0.118800 1 Ru pz
11 -0.047865 1 Ru py
Vector 3 Occ=1.000000D+00 E=-2.076965D+00
MO Center= -1.6D-09, 2.8D-09, 3.1D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.852420 1 Ru pz 12 0.167085 1 Ru pz
8 -0.109397 1 Ru py 7 0.090872 1 Ru px
Vector 4 Occ=1.000000D+00 E=-2.076960D+00
MO Center= -6.1D-10, 1.6D-09, 6.7D-10, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.821731 1 Ru py 7 0.255908 1 Ru px
11 0.161070 1 Ru py 9 0.078178 1 Ru pz
10 0.050162 1 Ru px
Vector 5 Occ=1.000000D+00 E=-4.832751D-01
MO Center= -1.2D-10, 2.2D-09, 1.4D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.450965 1 Ru d 1 27 0.317154 1 Ru d 1
20 -0.307940 1 Ru d -1 25 -0.216565 1 Ru d -1
32 0.186671 1 Ru d 1 30 -0.127561 1 Ru d -1
19 0.118443 1 Ru d -2 21 -0.090452 1 Ru d 0
24 0.083298 1 Ru d -2 26 -0.063612 1 Ru d 0
Vector 6 Occ=1.000000D+00 E=-4.832721D-01
MO Center= -2.8D-09, 5.6D-09, 1.2D-09, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.446854 1 Ru d -2 24 0.314259 1 Ru d -2
21 0.293666 1 Ru d 0 26 0.206527 1 Ru d 0
29 0.184990 1 Ru d -2 23 0.176414 1 Ru d 2
28 0.124065 1 Ru d 2 31 0.121593 1 Ru d 0
33 0.073085 1 Ru d 2 22 -0.064116 1 Ru d 1
Vector 7 Occ=0.000000D+00 E=-3.255009D-01
MO Center= 1.9D-10, 5.7D-10, 8.3D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.382012 1 Ru d 2 21 0.366150 1 Ru d 0
28 -0.267011 1 Ru d 2 26 0.255929 1 Ru d 0
33 -0.205571 1 Ru d 2 31 0.197012 1 Ru d 0
22 0.082544 1 Ru d 1 19 -0.077031 1 Ru d -2
27 0.057697 1 Ru d 1 24 -0.053841 1 Ru d -2
Vector 8 Occ=0.000000D+00 E=-3.254935D-01
MO Center= 5.3D-10, -4.0D-10, -2.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.438985 1 Ru d -1 22 0.310748 1 Ru d 1
25 0.306834 1 Ru d -1 30 0.236272 1 Ru d -1
27 0.217206 1 Ru d 1 32 0.167144 1 Ru d 1
23 0.058398 1 Ru d 2 21 0.048739 1 Ru d 0
28 0.040818 1 Ru d 2 26 0.034070 1 Ru d 0
Vector 9 Occ=0.000000D+00 E=-3.254791D-01
MO Center= -4.8D-10, -7.4D-10, -5.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.341588 1 Ru d 2 19 -0.304311 1 Ru d -2
21 0.268548 1 Ru d 0 28 0.238755 1 Ru d 2
24 -0.212702 1 Ru d -2 26 0.187705 1 Ru d 0
33 0.183832 1 Ru d 2 29 -0.163731 1 Ru d -2
31 0.144541 1 Ru d 0 20 -0.112897 1 Ru d -1
Vector 10 Occ=0.000000D+00 E=-3.230646D-01
MO Center= -6.1D-09, 1.6D-08, 5.4D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.813503 1 Ru s 3 -0.399793 1 Ru s
6 0.391466 1 Ru s 4 -0.309980 1 Ru s
2 0.228362 1 Ru s 1 -0.050578 1 Ru s
Vector 11 Occ=0.000000D+00 E=-1.795731D-01
MO Center= 5.8D-10, -5.0D-09, 6.8D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.421697 1 Ru pz 15 0.404923 1 Ru pz
17 -0.393055 1 Ru py 14 -0.377401 1 Ru py
9 -0.169820 1 Ru pz 8 0.158278 1 Ru py
16 0.057347 1 Ru px 13 0.055059 1 Ru px
12 -0.044733 1 Ru pz 11 0.041696 1 Ru py
Vector 12 Occ=0.000000D+00 E=-1.795649D-01
MO Center= -5.6D-09, -1.9D-09, -2.1D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.451478 1 Ru px 13 0.433486 1 Ru px
17 0.294147 1 Ru py 14 0.282423 1 Ru py
18 0.212766 1 Ru pz 15 0.204290 1 Ru pz
7 -0.181806 1 Ru px 8 -0.118449 1 Ru py
9 -0.085680 1 Ru pz 10 -0.047885 1 Ru px
Vector 13 Occ=0.000000D+00 E=-1.795545D-01
MO Center= 1.1D-08, -8.8D-09, -9.8D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.358477 1 Ru px 13 0.344182 1 Ru px
18 -0.335427 1 Ru pz 15 -0.322065 1 Ru pz
17 -0.307590 1 Ru py 14 -0.295316 1 Ru py
7 -0.144356 1 Ru px 9 0.135079 1 Ru pz
8 0.123861 1 Ru py 10 -0.038015 1 Ru px
Vector 14 Occ=0.000000D+00 E=-3.595271D-02
MO Center= -1.5D-08, 4.0D-08, 1.3D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.190409 1 Ru s 6 -1.947774 1 Ru s
4 -0.489715 1 Ru s 3 -0.250061 1 Ru s
2 0.172051 1 Ru s 1 -0.037213 1 Ru s
Vector 15 Occ=0.000000D+00 E= 1.913009D-02
MO Center= 2.6D-09, -6.3D-09, 1.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.197612 1 Ru pz 18 -1.057205 1 Ru pz
14 -0.790225 1 Ru py 17 0.697573 1 Ru py
13 0.327337 1 Ru px 16 -0.288955 1 Ru px
9 -0.197671 1 Ru pz 12 -0.155139 1 Ru pz
8 0.130428 1 Ru py 11 0.102369 1 Ru py
Vector 16 Occ=0.000000D+00 E= 1.913380D-02
MO Center= -7.5D-09, -3.8D-09, -7.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.251105 1 Ru px 16 -1.104415 1 Ru px
14 0.758602 1 Ru py 17 -0.669656 1 Ru py
7 -0.206501 1 Ru px 10 -0.162068 1 Ru px
15 0.158593 1 Ru pz 18 -0.139997 1 Ru pz
8 -0.125210 1 Ru py 11 -0.098272 1 Ru py
Vector 17 Occ=0.000000D+00 E= 1.913839D-02
MO Center= 1.8D-08, -2.5D-08, -2.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.982837 1 Ru py 17 -0.867596 1 Ru py
15 0.840502 1 Ru pz 18 -0.741959 1 Ru pz
13 -0.702479 1 Ru px 16 0.620113 1 Ru px
8 -0.162222 1 Ru py 9 -0.138731 1 Ru pz
11 -0.127318 1 Ru py 7 0.115949 1 Ru px
Vector 18 Occ=0.000000D+00 E= 1.723971D-01
MO Center= -6.1D-10, -5.2D-10, -9.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.930151 1 Ru d 1 30 -0.639453 1 Ru d -1
27 -0.403593 1 Ru d 1 29 0.321128 1 Ru d -2
25 0.277460 1 Ru d -1 22 -0.240566 1 Ru d 1
20 0.165380 1 Ru d -1 24 -0.139339 1 Ru d -2
31 -0.139716 1 Ru d 0 33 0.088657 1 Ru d 2
Vector 19 Occ=0.000000D+00 E= 1.724000D-01
MO Center= 2.6D-09, -4.7D-09, -8.4D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.912038 1 Ru d -2 31 0.627266 1 Ru d 0
24 -0.395731 1 Ru d -2 33 0.362204 1 Ru d 2
26 -0.272174 1 Ru d 0 19 -0.235879 1 Ru d -2
32 -0.208661 1 Ru d 1 21 -0.162232 1 Ru d 0
28 -0.157162 1 Ru d 2 23 -0.093676 1 Ru d 2
Vector 20 Occ=0.000000D+00 E= 1.978782D-01
MO Center= 3.5D-10, -7.6D-10, 8.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.727636 1 Ru d -1 31 -0.711753 1 Ru d 0
33 0.433852 1 Ru d 2 25 -0.337869 1 Ru d -1
26 0.330494 1 Ru d 0 29 0.318598 1 Ru d -2
32 0.241971 1 Ru d 1 20 -0.202276 1 Ru d -1
28 -0.201447 1 Ru d 2 21 0.197864 1 Ru d 0
Vector 21 Occ=0.000000D+00 E= 1.978934D-01
MO Center= 9.8D-10, -3.4D-09, -4.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.017680 1 Ru d 2 28 -0.472537 1 Ru d 2
29 -0.418467 1 Ru d -2 30 -0.363407 1 Ru d -1
23 -0.282906 1 Ru d 2 32 -0.203512 1 Ru d 1
24 0.194312 1 Ru d -2 25 0.168740 1 Ru d -1
19 0.116334 1 Ru d -2 20 0.101024 1 Ru d -1
Vector 22 Occ=0.000000D+00 E= 1.979033D-01
MO Center= 1.0D-09, -2.1D-09, -2.5D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.686037 1 Ru d 0 32 0.623494 1 Ru d 1
30 0.561513 1 Ru d -1 29 -0.431575 1 Ru d -2
26 -0.318546 1 Ru d 0 27 -0.289498 1 Ru d 1
25 -0.260721 1 Ru d -1 24 0.200386 1 Ru d -2
21 -0.190714 1 Ru d 0 22 -0.173327 1 Ru d 1
Vector 23 Occ=0.000000D+00 E= 1.185838D+00
MO Center= -1.5D-09, 3.7D-09, 3.1D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.060658 1 Ru pz 15 -1.302571 1 Ru pz
9 -1.257926 1 Ru pz 11 -0.807263 1 Ru py
10 0.543179 1 Ru px 14 0.510279 1 Ru py
8 0.492794 1 Ru py 18 0.464722 1 Ru pz
13 -0.343350 1 Ru px 7 -0.331583 1 Ru px
Vector 24 Occ=0.000000D+00 E= 1.185843D+00
MO Center= -3.6D-09, 2.9D-09, 1.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.209185 1 Ru px 13 -1.396458 1 Ru px
7 -1.348592 1 Ru px 16 0.498217 1 Ru px
12 -0.455179 1 Ru pz 11 0.324571 1 Ru py
15 0.287727 1 Ru pz 9 0.277863 1 Ru pz
14 -0.205164 1 Ru py 8 -0.198136 1 Ru py
Vector 25 Occ=0.000000D+00 E= 1.185849D+00
MO Center= -1.8D-09, 1.2D-08, 4.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.106183 1 Ru py 14 -1.331346 1 Ru py
8 -1.285717 1 Ru py 12 0.859960 1 Ru pz
15 -0.543596 1 Ru pz 9 -0.524960 1 Ru pz
17 0.474987 1 Ru py 18 0.193939 1 Ru pz
10 -0.132254 1 Ru px 13 0.083601 1 Ru px
Vector 26 Occ=0.000000D+00 E= 1.520959D+00
MO Center= 2.7D-09, -7.3D-09, -2.4D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.953947 1 Ru s 3 3.806420 1 Ru s
5 1.768790 1 Ru s 2 -1.044099 1 Ru s
6 -0.763233 1 Ru s 1 0.233824 1 Ru s
Vector 27 Occ=0.000000D+00 E= 1.636302D+00
MO Center= -6.9D-10, -2.2D-09, -2.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.325913 1 Ru d 1 22 -0.965273 1 Ru d 1
25 -0.902111 1 Ru d -1 20 0.656742 1 Ru d -1
32 -0.596412 1 Ru d 1 30 0.405780 1 Ru d -1
24 0.338964 1 Ru d -2 26 -0.270983 1 Ru d 0
19 -0.246768 1 Ru d -2 21 0.197277 1 Ru d 0
Vector 28 Occ=0.000000D+00 E= 1.636304D+00
MO Center= 4.9D-09, -9.0D-09, -1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.314075 1 Ru d -2 19 -0.956653 1 Ru d -2
26 0.860214 1 Ru d 0 21 -0.626241 1 Ru d 0
29 -0.591087 1 Ru d -2 28 0.517013 1 Ru d 2
31 -0.386935 1 Ru d 0 23 -0.376388 1 Ru d 2
33 -0.232558 1 Ru d 2 27 -0.179650 1 Ru d 1
Vector 29 Occ=0.000000D+00 E= 1.653823D+00
MO Center= 9.6D-10, 3.2D-10, -6.6D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.657617 1 Ru f -1 40 0.608130 1 Ru f 3
37 0.261254 1 Ru f 0 38 -0.227808 1 Ru f 1
35 -0.209831 1 Ru f -2 34 0.176118 1 Ru f -3
10 -0.061039 1 Ru px 39 -0.041148 1 Ru f 2
13 0.032219 1 Ru px 7 0.030235 1 Ru px
Vector 30 Occ=0.000000D+00 E= 1.653829D+00
MO Center= 1.9D-09, -1.8D-09, -1.0D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.827882 1 Ru f -2 39 0.340885 1 Ru f 2
38 -0.329903 1 Ru f 1 36 0.243455 1 Ru f -1
37 -0.154345 1 Ru f 0 34 -0.074550 1 Ru f -3
12 -0.061803 1 Ru pz 15 0.032622 1 Ru pz
9 0.030613 1 Ru pz
Vector 31 Occ=0.000000D+00 E= 1.653838D+00
MO Center= -1.5D-09, -2.1D-09, -4.2D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.728073 1 Ru f 1 40 0.484065 1 Ru f 3
34 -0.408286 1 Ru f -3 35 0.189145 1 Ru f -2
37 -0.170988 1 Ru f 0 11 0.061363 1 Ru py
36 0.044271 1 Ru f -1 39 0.033056 1 Ru f 2
14 -0.032391 1 Ru py 8 -0.030393 1 Ru py
Vector 32 Occ=0.000000D+00 E= 1.667503D+00
MO Center= -3.6D-10, -7.7D-09, -4.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.178085 1 Ru d 2 26 1.075860 1 Ru d 0
23 0.864430 1 Ru d 2 21 -0.789424 1 Ru d 0
33 0.526916 1 Ru d 2 31 -0.481194 1 Ru d 0
25 -0.379115 1 Ru d -1 20 0.278181 1 Ru d -1
24 -0.223388 1 Ru d -2 30 0.169562 1 Ru d -1
Vector 33 Occ=0.000000D+00 E= 1.667510D+00
MO Center= 3.5D-09, -1.1D-08, -1.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.327093 1 Ru d -1 20 -0.973767 1 Ru d -1
27 0.954326 1 Ru d 1 22 -0.700246 1 Ru d 1
30 -0.593561 1 Ru d -1 32 -0.426838 1 Ru d 1
26 0.231641 1 Ru d 0 21 -0.169967 1 Ru d 0
28 -0.145790 1 Ru d 2 23 0.106974 1 Ru d 2
Vector 34 Occ=0.000000D+00 E= 1.667520D+00
MO Center= 5.3D-09, -4.0D-09, -1.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.032569 1 Ru d 2 24 -0.931768 1 Ru d -2
26 0.853440 1 Ru d 0 23 -0.757658 1 Ru d 2
19 0.683694 1 Ru d -2 21 -0.626222 1 Ru d 0
33 -0.461830 1 Ru d 2 29 0.416745 1 Ru d -2
31 -0.381712 1 Ru d 0 27 0.224790 1 Ru d 1
Vector 35 Occ=0.000000D+00 E= 1.672938D+00
MO Center= 1.6D-10, 8.2D-09, 2.7D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.757393 1 Ru f 0 39 0.577362 1 Ru f 2
36 -0.250598 1 Ru f -1 34 -0.158666 1 Ru f -3
38 0.052615 1 Ru f 1 40 0.044583 1 Ru f 3
Vector 36 Occ=0.000000D+00 E= 1.672943D+00
MO Center= -3.4D-09, 3.9D-09, -3.0D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.659010 1 Ru f -3 35 0.439163 1 Ru f -2
39 -0.355937 1 Ru f 2 37 0.345574 1 Ru f 0
38 0.319462 1 Ru f 1 36 -0.143767 1 Ru f -1
40 0.063271 1 Ru f 3
Vector 37 Occ=0.000000D+00 E= 1.672944D+00
MO Center= -3.0D-09, 4.3D-09, 5.8D-09, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.605042 1 Ru f 2 34 0.566844 1 Ru f -3
37 -0.427035 1 Ru f 0 40 0.228687 1 Ru f 3
35 -0.187906 1 Ru f -2 36 -0.181808 1 Ru f -1
38 0.097938 1 Ru f 1
Vector 38 Occ=0.000000D+00 E= 1.707430D+00
MO Center= -2.2D-10, 5.8D-10, 1.9D-10, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.624002 1 Ru f -1 40 -0.580495 1 Ru f 3
38 0.440669 1 Ru f 1 39 0.234091 1 Ru f 2
34 0.125608 1 Ru f -3 35 -0.075645 1 Ru f -2
37 0.056219 1 Ru f 0
Vector 39 Occ=0.000000D+00 E= 2.770468D+01
MO Center= 2.6D-12, -7.0D-12, -2.3D-12, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.192238 1 Ru s 3 -2.275252 1 Ru s
1 -1.683538 1 Ru s 4 1.409821 1 Ru s
5 -0.409864 1 Ru s 6 0.169195 1 Ru s
Vector 40 Occ=0.000000D+00 E= 9.644993D+01
MO Center= 7.1D-15, -1.9D-14, -6.4D-15, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.936924 1 Ru s 2 -1.453762 1 Ru s
3 0.745563 1 Ru s 4 -0.442156 1 Ru s
5 0.126954 1 Ru s 6 -0.052472 1 Ru s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 7 8 9 6 5 10
overlap 1.000 0.998 0.998 0.997 0.963 0.970 0.985 0.993 0.993 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 11 12 14 16 15 16 21 20 21
overlap 0.773 0.712 0.701 0.998 0.672 0.818 0.720 0.712 0.710 0.694
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 18 24 23 25 26 38 37 36 35
overlap 0.989 0.989 0.909 0.934 0.886 1.000 1.000 0.745 0.752 0.972
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 30 29 32 33 34 28 27 39 40
overlap 0.998 0.999 0.998 0.918 0.911 0.979 0.995 0.995 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 15
Alpha electrons : 9
Beta electrons : 6
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ru 1.30 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.09 |
----------------------------------------
| WALL | 0.01 | 0.09 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -94.51849791 0.0D+00 0.00000 0.00000 0.00000 0.00000 22.0
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ru Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -94.518497914763
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -94.518498 mode=accept
new step=-1.00 predicted energy= -94.518498
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ru 44.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ru Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -94.518497914763
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 15
Alpha electrons : 9
Beta electrons : 6
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ru 1.30 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.09 |
----------------------------------------
| WALL | 0.01 | 0.09 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -94.51849791 0.0D+00 0.00000 0.00000 0.00000 0.00000 22.7
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -94.51849791 0.0D+00 0.00000 0.00000 0.00000 0.00000 22.7
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ru 44.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ru 101.903700
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 21.4s wall: 21.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ru Def2-TZVP 14 40 6s4p3d1f
The DFT is already converged
Total DFT energy = -94.518497914763
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-173039.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 22.8 date: Wed Jun 28 18:05:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Caching 1-el integrals
Time after variat. SCF: 23.1
Time prior to 1st pass: 23.1
Total DFT energy = -94.518497957924
One electron energy = -160.563223010668
Coulomb energy = 76.030158701208
Exchange-Corr. energy = -9.985433648464
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 0.9s
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.010000 0.000000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 24.6 date: Wed Jun 28 18:05:29 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Caching 1-el integrals
Time after variat. SCF: 24.9
Time prior to 1st pass: 24.9
Total DFT energy = -94.518497957924
One electron energy = -160.563223010668
Coulomb energy = 76.030158701208
Exchange-Corr. energy = -9.985433648464
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 0.9s
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru -0.010000 0.000000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 26.4 date: Wed Jun 28 18:05:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Caching 1-el integrals
Time after variat. SCF: 26.6
Time prior to 1st pass: 26.6
Total DFT energy = -94.518497957924
One electron energy = -160.563223010668
Coulomb energy = 76.030158701208
Exchange-Corr. energy = -9.985433648464
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 0.9s
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.000000 0.010000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 28.1 date: Wed Jun 28 18:05:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Caching 1-el integrals
Time after variat. SCF: 28.4
Time prior to 1st pass: 28.4
Total DFT energy = -94.518497957924
One electron energy = -160.563223010668
Coulomb energy = 76.030158701208
Exchange-Corr. energy = -9.985433648464
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 0.9s
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.000000 -0.010000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 29.8 date: Wed Jun 28 18:05:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Caching 1-el integrals
Time after variat. SCF: 30.1
Time prior to 1st pass: 30.1
Total DFT energy = -94.518497957924
One electron energy = -160.563223010668
Coulomb energy = 76.030158701208
Exchange-Corr. energy = -9.985433648464
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 0.9s
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.000000 0.000000 0.010000 0.000000 -0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 31.5 date: Wed Jun 28 18:05:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Caching 1-el integrals
Time after variat. SCF: 32.0
Time prior to 1st pass: 32.0
Total DFT energy = -94.518497957924
One electron energy = -160.563223010668
Coulomb energy = 76.030158701208
Exchange-Corr. energy = -9.985433648464
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.000000000003
Total iterative time = 2.1s
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ru 0.000000 0.000000 -0.010000 0.000000 -0.000000 0.000000
finite difference hessian delta = 1.00000000000000002E-002
1 2 3
1 -0.0000 0.0000 -0.0000
2 0.0000 -0.0000 0.0000
3 -0.0000 0.0000 -0.0000
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-173039.hess
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-173039.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Ru 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.0190370D+02
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -1.43900D-27
2 1.71049D-27 -2.51863D-27
3 -1.05770D-27 3.01801D-27 -3.46714D-27
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 39.756 cal/mol-K
- Translational = 39.756 cal/mol-K (mol. weight = 101.9037)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 11.8s wall: 12.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ru Def2-TZVP 14 40 6s4p3d1f
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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 16.000 2.223
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 15
Alpha electrons : 9
Beta electrons : 6
Charge : 1
Spin multiplicity: 4
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 40
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ru 1.30 123 8.0 590
Grid pruning is: on
Number of quadrature shells: 123
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Ru1 charge=1 mult=4
Time after variat. SCF: 35.0
Time prior to 1st pass: 35.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244214
Stack Space remaining (MW): 62.26 62258748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -94.5184979148 -9.45D+01 3.81D-06 4.15D-08 35.4
7.08D-06 2.39D-08
d= 0,ls=0.0,diis 2 -94.5184979579 -4.32D-08 8.76D-07 4.16D-09 35.9
3.35D-06 4.95D-09
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243670
Stack Space remaining (MW): 62.26 62258748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -94.6378065965 -1.19D-01 1.28D-04 1.27D-05 36.5
1.16D-04 9.26D-06
d= 0,ls=0.0,diis 2 -94.6378167079 -1.01D-05 3.57D-05 7.07D-06 37.1
2.68D-05 3.80D-06
d= 0,ls=0.0,diis 3 -94.6378184552 -1.75D-06 7.76D-06 4.87D-07 37.7
1.10D-05 4.57D-07
d= 0,ls=0.0,diis 4 -94.6378186511 -1.96D-07 2.19D-06 3.17D-09 38.2
8.00D-06 9.76D-09
Total DFT energy = -94.637818651121
One electron energy = -157.020971222073
Coulomb energy = 76.008964943512
Exchange-Corr. energy = -9.982874958060
Nuclear repulsion energy = 0.000000000000
COSMO energy = -3.642937414500
Numeric. integr. density = 15.000000000003
Total iterative time = 3.3s
COSMO solvation results
-----------------------
gas phase energy = -94.518497957913
sol phase energy = -94.637818651121
(electrostatic) solvation energy = 0.119320693208 ( 74.87 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.113443D+00
MO Center= 3.9D-11, -1.0D-10, -3.4D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.858563 1 Ru s 2 -0.657639 1 Ru s
4 0.446291 1 Ru s 1 0.156948 1 Ru s
Vector 2 Occ=1.000000D+00 E=-1.958843D+00
MO Center= 9.8D-12, -4.3D-11, 2.0D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.838946 1 Ru pz 7 -0.182845 1 Ru px
12 0.173662 1 Ru pz 10 -0.037848 1 Ru px
Vector 3 Occ=1.000000D+00 E=-1.958814D+00
MO Center= -4.2D-11, -4.7D-12, -2.6D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.724689 1 Ru px 8 -0.433139 1 Ru py
9 0.156483 1 Ru pz 10 0.150009 1 Ru px
11 -0.089660 1 Ru py 12 0.032392 1 Ru pz
Vector 4 Occ=1.000000D+00 E=-1.958758D+00
MO Center= 4.6D-11, 1.1D-11, -6.8D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.741387 1 Ru py 7 0.422690 1 Ru px
11 0.153464 1 Ru py 9 0.094620 1 Ru pz
10 0.087494 1 Ru px
Vector 5 Occ=1.000000D+00 E=-3.276296D-01
MO Center= -4.5D-12, -3.5D-12, -7.5D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.481178 1 Ru d -1 25 0.339631 1 Ru d -1
22 0.328068 1 Ru d 1 27 0.231561 1 Ru d 1
30 0.157270 1 Ru d -1 32 0.107240 1 Ru d 1
Vector 6 Occ=1.000000D+00 E=-3.275468D-01
MO Center= 1.7D-11, -1.4D-11, 3.5D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.466670 1 Ru d 0 26 0.329471 1 Ru d 0
19 -0.313695 1 Ru d -2 24 -0.221415 1 Ru d -2
31 0.152143 1 Ru d 0 22 0.109710 1 Ru d 1
29 -0.102537 1 Ru d -2 20 -0.091449 1 Ru d -1
27 0.077439 1 Ru d 1 25 -0.064548 1 Ru d -1
Vector 7 Occ=1.000000D+00 E=-3.275149D-01
MO Center= -3.0D-12, -6.9D-12, -7.6D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.549937 1 Ru d 2 28 0.388257 1 Ru d 2
33 0.179294 1 Ru d 2 21 -0.148360 1 Ru d 0
19 -0.123525 1 Ru d -2 26 -0.104746 1 Ru d 0
24 -0.087190 1 Ru d -2 31 -0.048369 1 Ru d 0
29 -0.040384 1 Ru d -2 22 -0.026633 1 Ru d 1
Vector 8 Occ=1.000000D+00 E=-2.960428D-01
MO Center= 1.0D-11, -2.1D-11, -5.2D-12, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.434049 1 Ru d 1 27 0.308869 1 Ru d 1
20 -0.303395 1 Ru d -1 25 -0.215897 1 Ru d -1
19 0.208789 1 Ru d -2 32 0.159325 1 Ru d 1
24 0.148573 1 Ru d -2 30 -0.111353 1 Ru d -1
29 0.076639 1 Ru d -2 23 0.064294 1 Ru d 2
Vector 9 Occ=1.000000D+00 E=-2.960130D-01
MO Center= 3.4D-13, -6.4D-12, -3.9D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.418740 1 Ru d -2 21 0.309643 1 Ru d 0
24 0.297972 1 Ru d -2 26 0.220402 1 Ru d 0
23 0.169074 1 Ru d 2 22 -0.155787 1 Ru d 1
29 0.153746 1 Ru d -2 28 0.120342 1 Ru d 2
31 0.113388 1 Ru d 0 27 -0.110857 1 Ru d 1
Vector 10 Occ=0.000000D+00 E=-1.303392D-01
MO Center= 1.7D-10, -4.6D-10, -1.5D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.784048 1 Ru s 3 -0.451420 1 Ru s
6 0.406916 1 Ru s 4 -0.257675 1 Ru s
2 0.243841 1 Ru s 1 -0.054308 1 Ru s
Vector 11 Occ=0.000000D+00 E= 7.503322D-03
MO Center= -4.2D-10, 5.2D-10, -1.8D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.589693 1 Ru py 16 -0.458104 1 Ru px
14 0.271529 1 Ru py 13 -0.210966 1 Ru px
8 -0.175380 1 Ru py 7 0.136259 1 Ru px
Vector 12 Occ=0.000000D+00 E= 7.518842D-03
MO Center= 5.3D-11, -2.8D-11, 2.5D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.738293 1 Ru pz 15 0.339971 1 Ru pz
9 -0.219599 1 Ru pz 16 0.088201 1 Ru px
17 0.068837 1 Ru py 13 0.040597 1 Ru px
14 0.031681 1 Ru py 7 -0.026225 1 Ru px
Vector 13 Occ=0.000000D+00 E= 7.571940D-03
MO Center= 1.6D-10, 5.8D-11, -4.5D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.583138 1 Ru px 17 0.453000 1 Ru py
13 0.268367 1 Ru px 14 0.208448 1 Ru py
7 -0.173409 1 Ru px 8 -0.134696 1 Ru py
18 -0.111870 1 Ru pz 15 -0.051506 1 Ru pz
9 0.033278 1 Ru pz
Vector 14 Occ=0.000000D+00 E= 1.270406D-01
MO Center= 5.3D-10, -1.4D-09, -4.7D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.189643 1 Ru s 6 -1.945375 1 Ru s
4 -0.484636 1 Ru s 3 -0.259195 1 Ru s
2 0.175738 1 Ru s 1 -0.038095 1 Ru s
Vector 15 Occ=0.000000D+00 E= 1.822297D-01
MO Center= -7.2D-10, 8.2D-10, -2.6D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.164383 1 Ru py 13 -0.986107 1 Ru px
17 -0.926261 1 Ru py 16 0.784458 1 Ru px
8 -0.210162 1 Ru py 7 0.177991 1 Ru px
11 -0.145112 1 Ru py 10 0.122884 1 Ru px
Vector 16 Occ=0.000000D+00 E= 1.822363D-01
MO Center= 5.0D-11, -2.2D-11, 4.0D-10, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.518796 1 Ru pz 18 -1.208218 1 Ru pz
9 -0.274149 1 Ru pz 12 -0.189254 1 Ru pz
14 0.104214 1 Ru py 13 0.103479 1 Ru px
17 -0.082895 1 Ru py 16 -0.082310 1 Ru px
Vector 17 Occ=0.000000D+00 E= 1.822784D-01
MO Center= 3.0D-10, 1.8D-10, -5.1D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.159857 1 Ru px 14 0.980700 1 Ru py
16 -0.922603 1 Ru px 17 -0.780078 1 Ru py
7 -0.209365 1 Ru px 8 -0.177019 1 Ru py
15 -0.146298 1 Ru pz 10 -0.144530 1 Ru px
11 -0.122216 1 Ru py 18 0.116383 1 Ru pz
Vector 18 Occ=0.000000D+00 E= 3.813381D-01
MO Center= -6.3D-11, 9.4D-11, 3.1D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.985822 1 Ru d -1 32 0.659169 1 Ru d 1
25 -0.403261 1 Ru d -1 27 -0.269704 1 Ru d 1
20 -0.242786 1 Ru d -1 22 -0.162354 1 Ru d 1
29 0.071397 1 Ru d -2 24 -0.029212 1 Ru d -2
Vector 19 Occ=0.000000D+00 E= 3.818915D-01
MO Center= 3.4D-11, 8.7D-11, 4.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.777558 1 Ru d 0 29 0.738552 1 Ru d -2
33 -0.423928 1 Ru d 2 26 0.317163 1 Ru d 0
24 -0.302953 1 Ru d -2 32 -0.257203 1 Ru d 1
21 0.191379 1 Ru d 0 19 -0.182137 1 Ru d -2
28 0.172920 1 Ru d 2 30 0.124252 1 Ru d -1
Vector 20 Occ=0.000000D+00 E= 3.822458D-01
MO Center= -5.5D-11, 3.5D-11, -2.0D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.031360 1 Ru d 2 31 -0.564930 1 Ru d 0
28 -0.421441 1 Ru d 2 23 -0.254076 1 Ru d 2
26 0.230854 1 Ru d 0 21 0.139175 1 Ru d 0
32 -0.125966 1 Ru d 1 30 0.093032 1 Ru d -1
29 -0.062288 1 Ru d -2 27 0.051763 1 Ru d 1
Vector 21 Occ=0.000000D+00 E= 3.875204D-01
MO Center= 8.0D-12, 1.7D-11, 2.0D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.896687 1 Ru d 1 30 -0.629934 1 Ru d -1
29 0.427126 1 Ru d -2 27 -0.379211 1 Ru d 1
25 0.266341 1 Ru d -1 22 -0.224372 1 Ru d 1
24 -0.180633 1 Ru d -2 20 0.157611 1 Ru d -1
33 0.151480 1 Ru d 2 19 -0.106876 1 Ru d -2
Vector 22 Occ=0.000000D+00 E= 3.877940D-01
MO Center= -5.7D-11, 1.2D-10, 2.6D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.821461 1 Ru d -2 31 0.694295 1 Ru d 0
33 0.380678 1 Ru d 2 24 -0.348009 1 Ru d -2
32 -0.301816 1 Ru d 1 26 -0.292549 1 Ru d 0
19 -0.205709 1 Ru d -2 21 -0.173550 1 Ru d 0
28 -0.160390 1 Ru d 2 30 0.137170 1 Ru d -1
Vector 23 Occ=0.000000D+00 E= 1.357115D+00
MO Center= 6.9D-11, -1.4D-10, -1.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.268728 1 Ru pz 15 -1.443716 1 Ru pz
9 -1.383897 1 Ru pz 18 0.504096 1 Ru pz
10 -0.202324 1 Ru px 13 0.128754 1 Ru px
7 0.123414 1 Ru px 11 0.095439 1 Ru py
14 -0.060728 1 Ru py 8 -0.058218 1 Ru py
Vector 24 Occ=0.000000D+00 E= 1.357125D+00
MO Center= 2.7D-10, -3.3D-10, -1.6D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.682541 1 Ru px 11 -1.523276 1 Ru py
13 -1.070686 1 Ru px 7 -1.026332 1 Ru px
14 0.969328 1 Ru py 8 0.929185 1 Ru py
16 0.373847 1 Ru px 17 -0.338458 1 Ru py
12 0.214128 1 Ru pz 15 -0.136260 1 Ru pz
Vector 25 Occ=0.000000D+00 E= 1.357183D+00
MO Center= -6.2D-11, -2.7D-10, -4.9D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.693424 1 Ru py 10 1.524891 1 Ru px
14 -1.077604 1 Ru py 8 -1.032972 1 Ru py
13 -0.970369 1 Ru px 7 -0.930164 1 Ru px
17 0.376258 1 Ru py 16 0.338813 1 Ru px
12 0.064751 1 Ru pz 15 -0.041199 1 Ru pz
Vector 26 Occ=0.000000D+00 E= 1.686830D+00
MO Center= -1.1D-10, 2.8D-10, 9.4D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.956737 1 Ru s 3 3.804619 1 Ru s
5 1.783002 1 Ru s 2 -1.044127 1 Ru s
6 -0.761299 1 Ru s 1 0.234020 1 Ru s
Vector 27 Occ=0.000000D+00 E= 1.769204D+00
MO Center= -2.6D-11, 6.9D-11, 2.3D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.624182 1 Ru f -1 40 -0.579843 1 Ru f 3
38 0.441413 1 Ru f 1 39 0.233905 1 Ru f 2
34 0.125565 1 Ru f -3 35 -0.075460 1 Ru f -2
37 0.056222 1 Ru f 0
Vector 28 Occ=0.000000D+00 E= 1.791669D+00
MO Center= -8.6D-11, 3.0D-11, 2.9D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.785422 1 Ru f 0 39 -0.413305 1 Ru f 2
35 0.410920 1 Ru f -2 38 0.172746 1 Ru f 1
40 -0.086409 1 Ru f 3 36 -0.073844 1 Ru f -1
34 0.025970 1 Ru f -3
Vector 29 Occ=0.000000D+00 E= 1.791717D+00
MO Center= 2.6D-12, 1.3D-10, 6.2D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.807945 1 Ru f 2 37 0.456167 1 Ru f 0
36 -0.299388 1 Ru f -1 40 0.142462 1 Ru f 3
35 -0.121433 1 Ru f -2 34 0.092120 1 Ru f -3
38 0.077296 1 Ru f 1
Vector 30 Occ=0.000000D+00 E= 1.791747D+00
MO Center= -1.4D-11, 1.0D-10, -4.9D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.878144 1 Ru f -3 38 0.280560 1 Ru f 1
37 -0.224358 1 Ru f 0 35 0.211763 1 Ru f -2
40 0.174742 1 Ru f 3 36 -0.146808 1 Ru f -1
39 -0.053677 1 Ru f 2
Vector 31 Occ=0.000000D+00 E= 1.809967D+00
MO Center= -3.0D-11, 1.7D-10, 4.0D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.710978 1 Ru f 1 34 -0.442472 1 Ru f -3
40 0.346990 1 Ru f 3 35 0.332087 1 Ru f -2
37 -0.239098 1 Ru f 0 39 0.083529 1 Ru f 2
36 -0.061060 1 Ru f -1 11 -0.026193 1 Ru py
Vector 32 Occ=0.000000D+00 E= 1.809986D+00
MO Center= -6.0D-11, 1.4D-10, 6.4D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.807340 1 Ru f -2 38 -0.410640 1 Ru f 1
39 0.334212 1 Ru f 2 36 0.165385 1 Ru f -1
37 -0.153549 1 Ru f 0 40 -0.126108 1 Ru f 3
34 -0.029551 1 Ru f -3 12 0.028058 1 Ru pz
Vector 33 Occ=0.000000D+00 E= 1.810002D+00
MO Center= -7.7D-11, 1.3D-10, 4.4D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.684891 1 Ru f 3 36 0.680140 1 Ru f -1
37 0.201890 1 Ru f 0 38 -0.128027 1 Ru f 1
34 0.085125 1 Ru f -3 35 -0.060398 1 Ru f -2
10 0.026386 1 Ru px
Vector 34 Occ=0.000000D+00 E= 1.818361D+00
MO Center= 1.7D-11, -5.9D-11, -1.5D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.384187 1 Ru d -1 20 -1.000810 1 Ru d -1
27 0.927486 1 Ru d 1 22 -0.670607 1 Ru d 1
30 -0.627164 1 Ru d -1 32 -0.420231 1 Ru d 1
24 0.082964 1 Ru d -2 19 -0.059986 1 Ru d -2
29 -0.037589 1 Ru d -2 26 0.028472 1 Ru d 0
Vector 35 Occ=0.000000D+00 E= 1.818556D+00
MO Center= 2.9D-11, -3.0D-11, -1.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.198392 1 Ru d 0 24 -0.957195 1 Ru d -2
21 -0.866351 1 Ru d 0 19 0.692106 1 Ru d -2
31 -0.543150 1 Ru d 0 28 0.535813 1 Ru d 2
29 0.433683 1 Ru d -2 23 -0.387354 1 Ru d 2
27 0.327938 1 Ru d 1 33 -0.242847 1 Ru d 2
Vector 36 Occ=0.000000D+00 E= 1.818653D+00
MO Center= 1.0D-11, -6.1D-11, -2.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.488980 1 Ru d 2 23 -1.076443 1 Ru d 2
26 -0.721228 1 Ru d 0 33 -0.674846 1 Ru d 2
21 0.521407 1 Ru d 0 31 0.326881 1 Ru d 0
27 -0.138153 1 Ru d 1 24 -0.136565 1 Ru d -2
22 0.099894 1 Ru d 1 19 0.098748 1 Ru d -2
Vector 37 Occ=0.000000D+00 E= 1.839928D+00
MO Center= 2.2D-11, -3.0D-11, -5.9D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.259929 1 Ru d 1 22 -0.915821 1 Ru d 1
25 -0.880841 1 Ru d -1 20 0.640263 1 Ru d -1
24 0.603886 1 Ru d -2 32 -0.568092 1 Ru d 1
19 -0.438954 1 Ru d -2 30 0.397169 1 Ru d -1
29 -0.272287 1 Ru d -2 28 0.187419 1 Ru d 2
Vector 38 Occ=0.000000D+00 E= 1.840003D+00
MO Center= -2.8D-11, 4.6D-11, 5.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.211978 1 Ru d -2 26 0.903169 1 Ru d 0
19 -0.880990 1 Ru d -2 21 -0.656402 1 Ru d 0
29 -0.546453 1 Ru d -2 28 0.493638 1 Ru d 2
27 -0.448676 1 Ru d 1 31 -0.407355 1 Ru d 0
23 -0.358762 1 Ru d 2 22 0.326143 1 Ru d 1
Vector 39 Occ=0.000000D+00 E= 2.790770D+01
MO Center= -1.0D-13, 2.6D-13, 8.8D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.191963 1 Ru s 3 -2.274365 1 Ru s
1 -1.683650 1 Ru s 4 1.409492 1 Ru s
5 -0.409872 1 Ru s 6 0.169079 1 Ru s
Vector 40 Occ=0.000000D+00 E= 9.666463D+01
MO Center= -2.2D-16, 5.8D-16, 1.9D-16, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.936738 1 Ru s 2 -1.453406 1 Ru s
3 0.745315 1 Ru s 4 -0.442031 1 Ru s
5 0.126927 1 Ru s 6 -0.052450 1 Ru s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.014016D+00
MO Center= 3.6D-11, -9.7D-11, -3.2D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.876278 1 Ru s 2 -0.662124 1 Ru s
4 0.430666 1 Ru s 1 0.157612 1 Ru s
Vector 2 Occ=1.000000D+00 E=-1.843429D+00
MO Center= 8.2D-12, -3.6D-11, 1.5D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.862502 1 Ru pz 12 0.168884 1 Ru pz
7 -0.047569 1 Ru px 8 -0.029632 1 Ru py
Vector 3 Occ=1.000000D+00 E=-1.843425D+00
MO Center= -3.2D-11, 2.2D-11, -1.3D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.682145 1 Ru py 7 -0.530742 1 Ru px
11 0.133575 1 Ru py 10 -0.103924 1 Ru px
Vector 4 Occ=1.000000D+00 E=-1.843415D+00
MO Center= 3.5D-11, -1.5D-11, -1.2D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.680512 1 Ru px 8 0.529941 1 Ru py
10 0.133253 1 Ru px 11 0.103774 1 Ru py
9 0.055736 1 Ru pz
Vector 5 Occ=1.000000D+00 E=-2.497500D-01
MO Center= 8.9D-12, -1.7D-11, -3.5D-12, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.428273 1 Ru d 1 20 -0.299299 1 Ru d -1
27 0.299897 1 Ru d 1 25 -0.209587 1 Ru d -1
19 0.208133 1 Ru d -2 32 0.179275 1 Ru d 1
24 0.145744 1 Ru d -2 30 -0.125278 1 Ru d -1
29 0.087127 1 Ru d -2 23 0.064041 1 Ru d 2
Vector 6 Occ=1.000000D+00 E=-2.497198D-01
MO Center= -2.9D-12, 8.7D-13, -1.9D-12, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.413246 1 Ru d -2 21 0.305618 1 Ru d 0
24 0.289370 1 Ru d -2 26 0.214087 1 Ru d 0
29 0.173019 1 Ru d -2 23 0.166169 1 Ru d 2
22 -0.156057 1 Ru d 1 31 0.127639 1 Ru d 0
28 0.116402 1 Ru d 2 27 -0.109277 1 Ru d 1
Vector 7 Occ=0.000000D+00 E=-9.710637D-02
MO Center= 1.8D-10, -4.6D-10, -1.5D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.646497 1 Ru s 6 0.534510 1 Ru s
3 -0.392330 1 Ru s 4 -0.261260 1 Ru s
2 0.218567 1 Ru s 1 -0.048528 1 Ru s
Vector 8 Occ=0.000000D+00 E=-9.197119D-02
MO Center= 2.6D-11, -4.9D-11, -1.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.450260 1 Ru d -1 25 0.313119 1 Ru d -1
22 0.303162 1 Ru d 1 30 0.244379 1 Ru d -1
27 0.210821 1 Ru d 1 32 0.164551 1 Ru d 1
Vector 9 Occ=0.000000D+00 E=-9.183174D-02
MO Center= -4.7D-13, -4.0D-11, -1.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.419744 1 Ru d 0 19 -0.301375 1 Ru d -2
26 0.292074 1 Ru d 0 31 0.227212 1 Ru d 0
24 -0.209579 1 Ru d -2 29 -0.163617 1 Ru d -2
23 0.109173 1 Ru d 2 22 0.106364 1 Ru d 1
28 0.075966 1 Ru d 2 27 0.073970 1 Ru d 1
Vector 10 Occ=0.000000D+00 E=-9.177722D-02
MO Center= 2.4D-11, -4.1D-11, -8.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.504350 1 Ru d 2 28 0.350947 1 Ru d 2
33 0.273047 1 Ru d 2 21 -0.180600 1 Ru d 0
26 -0.125670 1 Ru d 0 31 -0.097763 1 Ru d 0
19 -0.084859 1 Ru d -2 24 -0.059012 1 Ru d -2
29 -0.046079 1 Ru d -2 22 -0.033237 1 Ru d 1
Vector 11 Occ=0.000000D+00 E= 2.276501D-02
MO Center= -3.6D-10, 5.0D-10, -1.5D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.661520 1 Ru py 16 -0.465159 1 Ru px
14 0.195749 1 Ru py 18 -0.175936 1 Ru pz
8 -0.152745 1 Ru py 13 -0.137631 1 Ru px
7 0.107402 1 Ru px 15 -0.052065 1 Ru pz
9 0.040623 1 Ru pz
Vector 12 Occ=0.000000D+00 E= 2.279451D-02
MO Center= 9.3D-11, 1.5D-10, 3.8D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.741296 1 Ru pz 17 0.322228 1 Ru py
15 0.219302 1 Ru pz 16 0.177872 1 Ru px
9 -0.171161 1 Ru pz 14 0.095316 1 Ru py
8 -0.074399 1 Ru py 13 0.052609 1 Ru px
7 -0.041066 1 Ru px
Vector 13 Occ=0.000000D+00 E= 2.282603D-02
MO Center= 1.9D-11, -5.7D-12, -1.2D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.661082 1 Ru px 17 0.378854 1 Ru py
18 -0.323286 1 Ru pz 13 0.195485 1 Ru px
7 -0.152627 1 Ru px 14 0.112038 1 Ru py
15 -0.095617 1 Ru pz 8 -0.087469 1 Ru py
9 0.074642 1 Ru pz
Vector 14 Occ=0.000000D+00 E= 1.465528D-01
MO Center= 5.5D-10, -1.5D-09, -4.9D-10, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.260447 1 Ru s 6 -1.921245 1 Ru s
4 -0.548420 1 Ru s 3 -0.242304 1 Ru s
2 0.177964 1 Ru s 1 -0.038368 1 Ru s
Vector 15 Occ=0.000000D+00 E= 2.018457D-01
MO Center= -6.3D-10, 8.6D-10, -2.2D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.257338 1 Ru py 17 -0.933427 1 Ru py
13 -0.898307 1 Ru px 16 0.666882 1 Ru px
15 -0.280474 1 Ru pz 8 -0.213349 1 Ru py
18 0.208222 1 Ru pz 11 -0.182354 1 Ru py
7 0.152427 1 Ru px 10 0.130282 1 Ru px
Vector 16 Occ=0.000000D+00 E= 2.018647D-01
MO Center= 1.3D-10, 1.8D-10, 6.2D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.460472 1 Ru pz 18 -1.084211 1 Ru pz
14 0.513965 1 Ru py 17 -0.381548 1 Ru py
13 0.263389 1 Ru px 9 -0.247827 1 Ru pz
12 -0.211802 1 Ru pz 16 -0.195528 1 Ru px
8 -0.087216 1 Ru py 11 -0.074538 1 Ru py
Vector 17 Occ=0.000000D+00 E= 2.018893D-01
MO Center= 1.0D-10, 1.7D-11, -4.9D-11, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.261031 1 Ru px 16 -0.936113 1 Ru px
14 0.788330 1 Ru py 17 -0.585214 1 Ru py
15 -0.504841 1 Ru pz 18 0.374771 1 Ru pz
7 -0.213996 1 Ru px 10 -0.182871 1 Ru px
8 -0.133777 1 Ru py 11 -0.114324 1 Ru py
Vector 18 Occ=0.000000D+00 E= 4.004884D-01
MO Center= 7.8D-12, 1.7D-11, 1.7D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.898921 1 Ru d 1 30 -0.627041 1 Ru d -1
29 0.431682 1 Ru d -2 27 -0.393144 1 Ru d 1
25 0.274206 1 Ru d -1 22 -0.230921 1 Ru d 1
24 -0.188802 1 Ru d -2 20 0.161061 1 Ru d -1
33 0.128542 1 Ru d 2 19 -0.110895 1 Ru d -2
Vector 19 Occ=0.000000D+00 E= 4.007280D-01
MO Center= -5.7D-11, 1.2D-10, 2.6D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.876834 1 Ru d -2 31 0.627761 1 Ru d 0
24 -0.383802 1 Ru d -2 33 0.341998 1 Ru d 2
32 -0.325520 1 Ru d 1 26 -0.273905 1 Ru d 0
19 -0.225455 1 Ru d -2 21 -0.161005 1 Ru d 0
28 -0.149221 1 Ru d 2 30 0.147504 1 Ru d -1
Vector 20 Occ=0.000000D+00 E= 4.271069D-01
MO Center= -4.8D-11, 7.3D-11, 2.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.981943 1 Ru d -1 32 0.644411 1 Ru d 1
25 -0.458912 1 Ru d -1 27 -0.301189 1 Ru d 1
20 -0.271548 1 Ru d -1 22 -0.178219 1 Ru d 1
29 0.083223 1 Ru d -2 24 -0.038914 1 Ru d -2
Vector 21 Occ=0.000000D+00 E= 4.276713D-01
MO Center= 2.8D-11, 6.8D-11, 3.4D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.822947 1 Ru d 0 29 -0.660380 1 Ru d -2
33 0.453833 1 Ru d 2 26 -0.383957 1 Ru d 0
24 0.308999 1 Ru d -2 32 0.242336 1 Ru d 1
21 -0.227397 1 Ru d 0 28 -0.211754 1 Ru d 2
19 0.182844 1 Ru d -2 23 -0.125408 1 Ru d 2
Vector 22 Occ=0.000000D+00 E= 4.279769D-01
MO Center= -4.3D-11, 2.5D-11, -4.9D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.024292 1 Ru d 2 31 -0.563647 1 Ru d 0
28 -0.478208 1 Ru d 2 23 -0.283223 1 Ru d 2
26 0.263139 1 Ru d 0 21 0.155853 1 Ru d 0
32 -0.110396 1 Ru d 1 30 0.071399 1 Ru d -1
27 0.051682 1 Ru d 1 29 -0.048964 1 Ru d -2
Vector 23 Occ=0.000000D+00 E= 1.412930D+00
MO Center= 2.2D-10, -3.6D-10, 3.8D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.730798 1 Ru py 10 -1.324554 1 Ru px
14 -1.081707 1 Ru py 8 -1.059315 1 Ru py
13 0.827816 1 Ru px 7 0.810676 1 Ru px
12 -0.656704 1 Ru pz 15 0.410425 1 Ru pz
9 0.401927 1 Ru pz 17 0.374987 1 Ru py
Vector 24 Occ=0.000000D+00 E= 1.412940D+00
MO Center= 5.6D-11, -2.0D-10, -2.4D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.153067 1 Ru pz 15 -1.345628 1 Ru pz
9 -1.317753 1 Ru pz 11 0.729893 1 Ru py
18 0.466474 1 Ru pz 14 -0.456168 1 Ru py
8 -0.446722 1 Ru py 17 0.158135 1 Ru py
10 -0.113722 1 Ru px 13 0.071076 1 Ru px
Vector 25 Occ=0.000000D+00 E= 1.412966D+00
MO Center= -7.7D-12, -1.6D-10, -3.4D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.847698 1 Ru px 11 1.285675 1 Ru py
13 -1.154783 1 Ru px 7 -1.130856 1 Ru px
14 -0.803525 1 Ru py 8 -0.786880 1 Ru py
16 0.400313 1 Ru px 12 -0.338255 1 Ru pz
17 0.278548 1 Ru py 15 0.211407 1 Ru pz
Vector 26 Occ=0.000000D+00 E= 1.749785D+00
MO Center= -1.0D-10, 2.7D-10, 9.1D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -3.949844 1 Ru s 3 3.807748 1 Ru s
5 1.749565 1 Ru s 2 -1.045265 1 Ru s
6 -0.743508 1 Ru s 1 0.234115 1 Ru s
Vector 27 Occ=0.000000D+00 E= 1.867972D+00
MO Center= -1.3D-13, 8.4D-11, 5.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.258481 1 Ru d 1 22 -0.917091 1 Ru d 1
25 -0.878479 1 Ru d -1 20 0.640168 1 Ru d -1
24 0.605477 1 Ru d -2 32 -0.564254 1 Ru d 1
19 -0.441229 1 Ru d -2 30 0.393880 1 Ru d -1
29 -0.271471 1 Ru d -2 28 0.184491 1 Ru d 2
Vector 28 Occ=0.000000D+00 E= 1.868045D+00
MO Center= -1.5D-10, 3.1D-10, 7.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.217755 1 Ru d -2 26 0.892430 1 Ru d 0
19 -0.887439 1 Ru d -2 21 -0.650243 1 Ru d 0
29 -0.545977 1 Ru d -2 28 0.485636 1 Ru d 2
27 -0.453638 1 Ru d 1 31 -0.400249 1 Ru d 0
23 -0.353844 1 Ru d 2 22 0.330588 1 Ru d 1
Vector 29 Occ=0.000000D+00 E= 1.887511D+00
MO Center= -8.4D-11, 7.5D-11, 2.5D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.867432 1 Ru f -2 39 0.342349 1 Ru f 2
37 -0.220504 1 Ru f 0 38 -0.209473 1 Ru f 1
34 -0.144500 1 Ru f -3 36 0.095367 1 Ru f -1
40 -0.084080 1 Ru f 3 12 -0.060782 1 Ru pz
15 0.031737 1 Ru pz 9 0.030099 1 Ru pz
Vector 30 Occ=0.000000D+00 E= 1.887551D+00
MO Center= 9.0D-11, -9.5D-11, 2.4D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.769454 1 Ru f 3 36 0.519670 1 Ru f -1
38 0.316966 1 Ru f 1 34 -0.169911 1 Ru f -3
35 0.067180 1 Ru f -2 11 0.049821 1 Ru py
37 0.049348 1 Ru f 0 10 -0.036237 1 Ru px
39 0.028006 1 Ru f 2 14 -0.026014 1 Ru py
Vector 31 Occ=0.000000D+00 E= 1.887579D+00
MO Center= -3.9D-11, 1.1D-10, -2.0D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.739347 1 Ru f 1 36 -0.463633 1 Ru f -1
34 -0.391135 1 Ru f -3 37 -0.263774 1 Ru f 0
35 0.099171 1 Ru f -2 40 -0.068762 1 Ru f 3
10 0.049288 1 Ru px 11 0.035734 1 Ru py
13 -0.025734 1 Ru px
Vector 32 Occ=0.000000D+00 E= 1.899525D+00
MO Center= -1.2D-10, 3.1D-10, 6.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.376922 1 Ru d -1 20 -1.011175 1 Ru d -1
27 0.916314 1 Ru d 1 22 -0.672920 1 Ru d 1
30 -0.614093 1 Ru d -1 32 -0.408664 1 Ru d 1
24 0.089974 1 Ru d -2 19 -0.066077 1 Ru d -2
29 -0.040125 1 Ru d -2
Vector 33 Occ=0.000000D+00 E= 1.899726D+00
MO Center= -6.3D-11, 6.0D-11, 5.9D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.209952 1 Ru d 0 24 -0.936573 1 Ru d -2
21 -0.888437 1 Ru d 0 19 0.687820 1 Ru d -2
31 -0.539784 1 Ru d 0 28 0.511130 1 Ru d 2
29 0.417692 1 Ru d -2 23 -0.375312 1 Ru d 2
27 0.331260 1 Ru d 1 22 -0.243276 1 Ru d 1
Vector 34 Occ=0.000000D+00 E= 1.899818D+00
MO Center= -7.0D-11, 2.9D-10, 1.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.488287 1 Ru d 2 23 -1.092832 1 Ru d 2
26 -0.694541 1 Ru d 0 33 -0.663949 1 Ru d 2
21 0.509993 1 Ru d 0 31 0.309848 1 Ru d 0
24 -0.148577 1 Ru d -2 27 -0.132626 1 Ru d 1
19 0.109119 1 Ru d -2 22 0.097402 1 Ru d 1
Vector 35 Occ=0.000000D+00 E= 1.906682D+00
MO Center= -6.3D-11, -6.8D-11, -3.6D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.879328 1 Ru f 2 35 -0.348653 1 Ru f -2
34 -0.207449 1 Ru f -3 36 -0.173745 1 Ru f -1
37 0.108157 1 Ru f 0 40 0.103411 1 Ru f 3
38 -0.098023 1 Ru f 1
Vector 36 Occ=0.000000D+00 E= 1.906686D+00
MO Center= 9.8D-11, -2.4D-10, -3.3D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.819030 1 Ru f -3 38 0.313811 1 Ru f 1
36 -0.272015 1 Ru f -1 39 0.217296 1 Ru f 2
35 0.214876 1 Ru f -2 40 0.198729 1 Ru f 3
37 0.154394 1 Ru f 0
Vector 37 Occ=0.000000D+00 E= 1.906708D+00
MO Center= 1.5D-10, -1.7D-10, -9.4D-11, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.916821 1 Ru f 0 34 -0.259459 1 Ru f -3
35 0.243301 1 Ru f -2 36 -0.110542 1 Ru f -1
40 -0.091496 1 Ru f 3 39 -0.080006 1 Ru f 2
38 0.077027 1 Ru f 1
Vector 38 Occ=0.000000D+00 E= 1.941199D+00
MO Center= 4.3D-12, -1.1D-11, -3.8D-12, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.623772 1 Ru f -1 40 -0.580595 1 Ru f 3
38 0.440951 1 Ru f 1 39 0.233695 1 Ru f 2
34 0.126221 1 Ru f -3 35 -0.075264 1 Ru f -2
37 0.056307 1 Ru f 0
Vector 39 Occ=0.000000D+00 E= 2.793787D+01
MO Center= -1.0D-13, 2.7D-13, 9.0D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 3.192211 1 Ru s 3 -2.275119 1 Ru s
1 -1.683534 1 Ru s 4 1.409618 1 Ru s
5 -0.409556 1 Ru s 6 0.168916 1 Ru s
Vector 40 Occ=0.000000D+00 E= 9.668333D+01
MO Center= -3.3D-16, 8.7D-16, 2.9D-16, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.936922 1 Ru s 2 -1.453757 1 Ru s
3 0.745549 1 Ru s 4 -0.442137 1 Ru s
5 0.126926 1 Ru s 6 -0.052447 1 Ru s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 8 9 10 5 6 7
overlap 1.000 0.987 0.918 0.924 0.995 0.990 0.991 1.000 1.000 0.997
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 20 21 22
overlap 0.974 0.944 0.957 0.997 0.979 0.957 0.961 0.995 0.992 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 24 23 25 26 38 37 35 36
overlap 0.999 0.996 0.958 0.964 0.957 1.000 1.000 0.876 0.842 0.881
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 29 30 32 33 34 27 28 39 40
overlap 0.797 0.965 0.831 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 3.7517 (Exact = 3.7500)
Task times cpu: 3.7s wall: 3.8s
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-pbe0-173039.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 23 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.33268464326934777
Task times cpu: 2.1s wall: 2.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-173039.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.39743096124314226
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-173039.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 20 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.23768707135177766
Task times cpu: 2.2s wall: 2.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-173039.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 21 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.24513989150652027
Task times cpu: 2.2s wall: 2.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 58
current total bytes 0 0
maximum total bytes 284600 42076792
maximum total K-bytes 285 42077
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, 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. Cauet, 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. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, 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,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
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, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, 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: 46.2s wall: 47.5s
# MYMACHINENAME: Eric Bylaska - arrow10.emsl.pnl.gov :MYMACHINENAME
156 7.358079 6 C px 246 6.394965 9 N s
68 6.072589 3 N s 72 -5.888469 3 N s
189 -5.704635 7 C px 10 4.637353 1 C s
Vector 181 Occ=0.000000D+00 E= 8.561034D-01
MO Center= 1.2D+00, -2.0D-01, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.945787 8 C s 329 -4.130330 12 C s
246 -3.675497 9 N s 271 -3.536672 10 O s
216 -3.478490 8 C pz 242 3.390406 9 N s
189 -3.172442 7 C px 218 3.117425 8 C px
160 3.048622 6 C px 68 -2.916005 3 N s
Vector 182 Occ=0.000000D+00 E= 8.622073D-01
MO Center= 4.2D-01, 8.0D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.615823 12 C s 10 -9.099894 1 C s
43 6.105791 2 O s 358 -5.706225 13 C s
68 5.397151 3 N s 216 5.165290 8 C pz
246 4.845102 9 N s 14 4.637382 1 C s
158 -4.383788 6 C pz 185 -4.104598 7 C px
Vector 183 Occ=0.000000D+00 E= 8.745935D-01
MO Center= -3.6D-01, -2.2D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.907807 8 C pz 158 -6.937178 6 C pz
185 -6.543069 7 C px 390 -6.290144 14 C pz
332 6.186962 12 C pz 329 5.895922 12 C s
359 5.019880 13 C px 246 -4.143703 9 N s
388 3.798271 14 C px 387 -3.730330 14 C s
Vector 184 Occ=0.000000D+00 E= 8.814522D-01
MO Center= -4.8D-03, 2.7D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.952959 6 C s 72 5.623983 3 N s
213 4.346679 8 C s 332 -3.409180 12 C pz
390 3.309793 14 C pz 246 -3.153197 9 N s
130 -3.064295 5 O s 218 2.835535 8 C px
329 -2.725694 12 C s 43 2.520925 2 O s
Vector 185 Occ=0.000000D+00 E= 8.952113D-01
MO Center= -3.3D-01, 3.3D-02, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.344522 1 C s 43 -11.938024 2 O s
72 9.214390 3 N s 358 7.339740 13 C s
394 -7.180156 14 C pz 160 6.912996 6 C px
387 5.604260 14 C s 359 4.467922 13 C px
332 4.414228 12 C pz 189 -4.178376 7 C px
Vector 186 Occ=0.000000D+00 E= 9.103387D-01
MO Center= -1.1D-01, 1.6D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.032098 12 C s 184 6.680339 7 C s
68 -5.971314 3 N s 155 -5.687824 6 C s
156 -5.613722 6 C px 216 -5.251855 8 C pz
390 5.114175 14 C pz 332 -4.821361 12 C pz
72 3.928150 3 N s 213 3.454427 8 C s
Vector 187 Occ=0.000000D+00 E= 9.240420D-01
MO Center= -4.0D-01, -9.5D-02, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.747514 7 C s 156 -6.564306 6 C px
130 4.886546 5 O s 155 -4.847953 6 C s
388 4.706798 14 C px 189 -4.559895 7 C px
187 -4.528664 7 C pz 242 -4.455119 9 N s
361 3.948787 13 C pz 75 -3.912711 3 N pz
Vector 188 Occ=0.000000D+00 E= 9.344120D-01
MO Center= 4.6D-01, -1.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.737842 9 N s 304 -4.353917 11 O s
10 -3.707303 1 C s 358 -3.604868 13 C s
156 2.946310 6 C px 213 -2.781489 8 C s
14 2.750702 1 C s 216 -2.735486 8 C pz
359 -2.667333 13 C px 332 -2.563573 12 C pz
Vector 189 Occ=0.000000D+00 E= 9.475561D-01
MO Center= 8.8D-01, -9.5D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.183135 7 C s 72 -7.402629 3 N s
10 -5.254578 1 C s 43 4.436692 2 O s
246 4.196854 9 N s 304 -3.880659 11 O s
214 3.781632 8 C px 101 3.758721 4 O s
271 3.464672 10 O s 394 3.421430 14 C pz
Vector 190 Occ=0.000000D+00 E= 9.659803D-01
MO Center= 4.9D-01, 2.7D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 11.105226 14 C px 359 8.788371 13 C px
358 -8.326791 13 C s 158 -7.462688 6 C pz
332 6.073127 12 C pz 184 5.507852 7 C s
43 4.689412 2 O s 156 -4.199912 6 C px
390 -4.181767 14 C pz 185 -3.965966 7 C px
Vector 191 Occ=0.000000D+00 E= 9.732716D-01
MO Center= 2.1D-01, -1.8D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.445454 7 C s 358 -7.508573 13 C s
158 -6.155218 6 C pz 388 4.969633 14 C px
387 -4.307846 14 C s 185 -4.260708 7 C px
156 -4.149637 6 C px 218 3.828487 8 C px
390 -3.839469 14 C pz 213 -3.671540 8 C s
Vector 192 Occ=0.000000D+00 E= 9.791938D-01
MO Center= 6.9D-01, 2.3D-01, -7.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.642252 14 C s 358 -4.988231 13 C s
329 4.162518 12 C s 68 -3.770599 3 N s
158 3.591982 6 C pz 10 -3.303191 1 C s
271 3.232996 10 O s 72 3.195515 3 N s
246 3.099302 9 N s 242 -2.912024 9 N s
Vector 193 Occ=0.000000D+00 E= 9.958284D-01
MO Center= 7.0D-01, -1.9D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.897231 8 C s 246 7.209583 9 N s
304 -5.345957 11 O s 184 -5.088527 7 C s
68 -5.003670 3 N s 158 4.359158 6 C pz
329 -3.947872 12 C s 330 3.797641 12 C px
214 -3.596946 8 C px 358 3.540416 13 C s
Vector 194 Occ=0.000000D+00 E= 1.002250D+00
MO Center= 2.5D-01, 2.7D-01, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.944707 1 C s 358 -5.510187 13 C s
246 5.259523 9 N s 189 -4.828402 7 C px
304 -4.711257 11 O s 329 4.443906 12 C s
218 4.374284 8 C px 160 4.112336 6 C px
388 3.576211 14 C px 46 3.491841 2 O pz
Vector 195 Occ=0.000000D+00 E= 1.004775D+00
MO Center= 1.1D-02, 1.2D-01, -4.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 5.886072 14 C px 358 -4.870757 13 C s
10 4.192153 1 C s 185 -4.187976 7 C px
155 4.096671 6 C s 216 3.944687 8 C pz
68 -3.705757 3 N s 213 3.409748 8 C s
156 -3.251952 6 C px 329 3.091869 12 C s
Vector 196 Occ=0.000000D+00 E= 1.033187D+00
MO Center= 3.6D-01, 1.3D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.702338 14 C s 155 -12.422523 6 C s
358 -10.085386 13 C s 158 9.323915 6 C pz
390 8.316427 14 C pz 242 -6.698786 9 N s
329 5.772079 12 C s 361 -5.000709 13 C pz
214 4.857884 8 C px 157 -4.683046 6 C py
Vector 197 Occ=0.000000D+00 E= 1.041380D+00
MO Center= 1.3D+00, -7.1D-02, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.193687 6 C s 242 4.880407 9 N s
156 4.602059 6 C px 300 -4.550321 11 O s
216 -4.013549 8 C pz 387 -3.772469 14 C s
358 3.582004 13 C s 304 3.435428 11 O s
329 -3.411093 12 C s 332 -3.392388 12 C pz
Vector 198 Occ=0.000000D+00 E= 1.052288D+00
MO Center= -1.1D-01, 2.7D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.772308 8 C s 304 -4.521636 11 O s
242 -3.619697 9 N s 387 -3.379856 14 C s
332 -3.337450 12 C pz 365 3.242882 13 C pz
359 -3.074539 13 C px 246 3.031409 9 N s
388 -2.857298 14 C px 300 2.818755 11 O s
Vector 199 Occ=0.000000D+00 E= 1.061281D+00
MO Center= 1.6D-01, 2.2D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -5.609885 14 C s 155 5.510438 6 C s
242 -5.486530 9 N s 388 -4.883175 14 C px
390 -4.326012 14 C pz 394 -4.148571 14 C pz
329 3.906958 12 C s 330 -3.526821 12 C px
10 -3.071010 1 C s 158 -3.043654 6 C pz
Vector 200 Occ=0.000000D+00 E= 1.071840D+00
MO Center= -7.3D-01, 1.3D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.332821 14 C s 155 -7.482075 6 C s
213 -7.399800 8 C s 329 6.343138 12 C s
358 -6.124216 13 C s 216 5.726257 8 C pz
332 4.430303 12 C pz 359 4.229665 13 C px
275 -3.364573 10 O s 214 3.031977 8 C px
Vector 201 Occ=0.000000D+00 E= 1.078142D+00
MO Center= -6.2D-01, 2.5D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.273980 14 C s 155 -11.978658 6 C s
213 -10.251752 8 C s 184 10.028750 7 C s
156 -6.896619 6 C px 158 6.705659 6 C pz
187 -5.940022 7 C pz 329 5.333590 12 C s
68 -5.293701 3 N s 160 -4.934675 6 C px
Vector 202 Occ=0.000000D+00 E= 1.087625D+00
MO Center= 5.8D-01, -2.1D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 14.348908 14 C s 213 -10.073538 8 C s
155 -8.977300 6 C s 358 -6.157649 13 C s
158 6.014090 6 C pz 390 5.175511 14 C pz
242 5.031192 9 N s 185 4.892921 7 C px
216 -4.515400 8 C pz 361 -4.394469 13 C pz
Vector 203 Occ=0.000000D+00 E= 1.090011D+00
MO Center= -3.7D-01, 3.2D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -6.281439 14 C s 213 5.945814 8 C s
155 5.855609 6 C s 358 5.489156 13 C s
184 -5.066944 7 C s 68 4.520783 3 N s
304 3.761286 11 O s 214 -3.301879 8 C px
246 -3.206104 9 N s 329 -2.970608 12 C s
Vector 204 Occ=0.000000D+00 E= 1.102963D+00
MO Center= -2.4D-01, 1.9D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.997830 9 N s 72 -5.031554 3 N s
358 4.925860 13 C s 214 -4.844763 8 C px
216 -4.453878 8 C pz 387 -3.892114 14 C s
275 -3.426958 10 O s 130 3.293758 5 O s
330 3.219690 12 C px 246 3.196345 9 N s
Vector 205 Occ=0.000000D+00 E= 1.110319D+00
MO Center= 5.4D-01, 2.1D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.120733 8 C s 387 -12.629458 14 C s
155 11.362020 6 C s 329 -10.994962 12 C s
184 -8.091085 7 C s 275 7.143462 10 O s
242 -6.266603 9 N s 358 6.012046 13 C s
246 -5.945685 9 N s 332 -5.376016 12 C pz
Vector 206 Occ=0.000000D+00 E= 1.114012D+00
MO Center= 1.7D-01, 6.4D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.753622 6 C s 329 -9.529133 12 C s
304 7.514967 11 O s 184 -5.521811 7 C s
387 -5.365362 14 C s 218 -4.299339 8 C px
213 3.905048 8 C s 358 3.775983 13 C s
68 -3.476210 3 N s 216 -3.474522 8 C pz
Vector 207 Occ=0.000000D+00 E= 1.122479D+00
MO Center= 1.4D-01, -2.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.667269 7 C s 329 22.035789 12 C s
213 -19.899079 8 C s 358 -19.813379 13 C s
387 15.109109 14 C s 155 -14.072393 6 C s
214 12.764169 8 C px 330 -11.135872 12 C px
187 -8.695845 7 C pz 361 -7.998745 13 C pz
Vector 208 Occ=0.000000D+00 E= 1.129411D+00
MO Center= -1.4D-01, -1.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.658919 3 N s 130 -5.584917 5 O s
184 -5.612598 7 C s 246 4.895746 9 N s
155 4.569743 6 C s 185 4.583503 7 C px
242 3.979138 9 N s 156 3.809370 6 C px
187 3.723700 7 C pz 216 -3.677127 8 C pz
Vector 209 Occ=0.000000D+00 E= 1.133962D+00
MO Center= -1.4D+00, -1.3D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.330985 3 N s 358 7.940972 13 C s
160 7.277916 6 C px 43 -7.062257 2 O s
392 -5.302586 14 C px 10 4.996541 1 C s
329 -4.409366 12 C s 155 -4.175907 6 C s
213 4.091736 8 C s 388 -3.921649 14 C px
Vector 210 Occ=0.000000D+00 E= 1.144649D+00
MO Center= -8.1D-01, 3.1D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.730465 13 C s 387 -9.000521 14 C s
184 -8.619215 7 C s 155 8.159823 6 C s
329 -7.366013 12 C s 72 6.516419 3 N s
101 -5.755938 4 O s 156 4.779427 6 C px
213 4.670230 8 C s 187 4.403757 7 C pz
Vector 211 Occ=0.000000D+00 E= 1.157301D+00
MO Center= 1.7D+00, 2.7D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.165972 9 N s 304 -10.579320 11 O s
242 8.830039 9 N s 184 -7.314546 7 C s
275 -6.243765 10 O s 214 -5.037556 8 C px
392 4.840142 14 C px 187 4.232638 7 C pz
394 4.199353 14 C pz 300 3.959033 11 O s
Vector 212 Occ=0.000000D+00 E= 1.162683D+00
MO Center= 1.5D-01, 2.5D-01, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.313938 7 C s 358 -22.259329 13 C s
155 -18.183218 6 C s 387 17.144595 14 C s
213 -11.701337 8 C s 187 -9.055025 7 C pz
156 -8.406910 6 C px 329 8.046184 12 C s
361 -7.977155 13 C pz 214 7.396982 8 C px
Vector 213 Occ=0.000000D+00 E= 1.173104D+00
MO Center= 2.9D-01, -2.7D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.400724 8 C s 387 -11.728338 14 C s
329 -11.060843 12 C s 358 9.172603 13 C s
72 -8.744974 3 N s 160 -6.588847 6 C px
185 -6.025962 7 C px 304 5.859955 11 O s
275 -5.482470 10 O s 101 5.231779 4 O s
Vector 214 Occ=0.000000D+00 E= 1.178507D+00
MO Center= -8.5D-01, -2.2D-01, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.529999 7 C s 213 -5.392366 8 C s
101 5.199902 4 O s 387 5.184806 14 C s
155 -4.952766 6 C s 126 -4.045607 5 O s
156 -3.838317 6 C px 187 -3.718571 7 C pz
214 3.558646 8 C px 74 -3.349128 3 N py
Vector 215 Occ=0.000000D+00 E= 1.181328D+00
MO Center= -9.8D-01, 7.2D-02, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.218055 7 C s 130 -6.029408 5 O s
101 5.831328 4 O s 329 -5.706734 12 C s
155 5.572015 6 C s 156 -4.214672 6 C px
387 -3.811533 14 C s 358 -3.722402 13 C s
74 -3.470323 3 N py 14 3.443029 1 C s
Vector 216 Occ=0.000000D+00 E= 1.196138D+00
MO Center= -1.1D+00, 2.4D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.274909 9 N s 155 7.943328 6 C s
304 -7.979771 11 O s 358 -5.360556 13 C s
101 -4.892831 4 O s 390 -4.741166 14 C pz
387 -4.022435 14 C s 213 -3.266021 8 C s
300 3.199374 11 O s 275 -2.979477 10 O s
Vector 217 Occ=0.000000D+00 E= 1.210094D+00
MO Center= -3.6D-01, -5.5D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.813062 3 N s 358 -10.041789 13 C s
329 8.944584 12 C s 130 -7.285554 5 O s
160 5.292895 6 C px 101 -4.679301 4 O s
97 4.284701 4 O s 10 4.020770 1 C s
330 -4.026568 12 C px 242 -3.643998 9 N s
Vector 218 Occ=0.000000D+00 E= 1.215804D+00
MO Center= 1.1D+00, 2.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -12.878143 7 C s 213 12.370546 8 C s
155 12.098673 6 C s 214 -5.176744 8 C px
390 -4.970930 14 C pz 187 4.943954 7 C pz
329 -4.435494 12 C s 72 4.243366 3 N s
332 -3.696286 12 C pz 334 2.995710 12 C px
Vector 219 Occ=0.000000D+00 E= 1.220518D+00
MO Center= -4.7D-01, -8.4D-03, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.792538 12 C s 387 -8.516821 14 C s
72 -6.064446 3 N s 184 -5.788092 7 C s
10 5.247892 1 C s 130 4.750355 5 O s
275 -4.371084 10 O s 216 4.342064 8 C pz
359 -3.733873 13 C px 242 -3.386064 9 N s
Vector 220 Occ=0.000000D+00 E= 1.227121D+00
MO Center= -9.6D-02, -8.9D-04, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.165348 12 C s 358 -21.468065 13 C s
184 19.801643 7 C s 246 -13.680908 9 N s
330 -11.483824 12 C px 213 -10.471628 8 C s
214 10.462163 8 C px 101 8.708235 4 O s
155 -8.168608 6 C s 361 -7.808057 13 C pz
Vector 221 Occ=0.000000D+00 E= 1.241744D+00
MO Center= 8.5D-01, 1.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.057931 6 C s 246 -9.353226 9 N s
184 -8.740700 7 C s 156 6.457206 6 C px
329 -6.382391 12 C s 101 -5.956379 4 O s
185 5.925147 7 C px 304 5.789229 11 O s
390 -4.285095 14 C pz 187 4.128590 7 C pz
Vector 222 Occ=0.000000D+00 E= 1.247057D+00
MO Center= 1.1D-01, -3.1D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.498080 5 O s 275 7.792689 10 O s
358 -7.426266 13 C s 184 6.734399 7 C s
72 -5.908318 3 N s 214 -5.526263 8 C px
242 5.553424 9 N s 185 -5.359360 7 C px
158 -5.178345 6 C pz 156 -4.843239 6 C px
Vector 223 Occ=0.000000D+00 E= 1.254809D+00
MO Center= 2.2D-01, -1.7D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.714019 3 N s 329 -6.968314 12 C s
130 -6.875020 5 O s 158 -6.894711 6 C pz
275 -6.573332 10 O s 358 6.377887 13 C s
390 -6.165220 14 C pz 97 5.153583 4 O s
387 -4.778773 14 C s 271 4.681238 10 O s
Vector 224 Occ=0.000000D+00 E= 1.267302D+00
MO Center= -6.1D-01, 1.8D-01, -7.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 32.225399 14 C s 213 -17.820880 8 C s
155 -16.814548 6 C s 329 16.376413 12 C s
358 -12.141602 13 C s 158 10.683775 6 C pz
184 10.632550 7 C s 390 10.648718 14 C pz
361 -7.459428 13 C pz 156 -7.000303 6 C px
Vector 225 Occ=0.000000D+00 E= 1.268429D+00
MO Center= -2.4D-01, 1.1D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 17.198798 12 C s 184 16.565631 7 C s
213 -13.839826 8 C s 358 -10.028157 13 C s
10 -7.538709 1 C s 156 -7.501156 6 C px
388 7.074892 14 C px 216 7.035071 8 C pz
332 5.566589 12 C pz 187 -5.407954 7 C pz
Vector 226 Occ=0.000000D+00 E= 1.276411D+00
MO Center= 5.0D-02, 8.9D-02, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.831450 6 C s 329 -17.745370 12 C s
358 16.512986 13 C s 184 -16.194109 7 C s
213 16.005463 8 C s 387 -15.080051 14 C s
156 10.460681 6 C px 72 -8.967463 3 N s
101 8.986281 4 O s 246 8.755508 9 N s
Vector 227 Occ=0.000000D+00 E= 1.280959D+00
MO Center= -5.4D-01, 1.6D-01, -5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -13.111807 14 C s 213 12.907093 8 C s
246 -11.734939 9 N s 359 -7.599527 13 C px
329 7.259406 12 C s 72 6.617975 3 N s
155 -6.612345 6 C s 43 6.238540 2 O s
242 -5.600162 9 N s 332 -5.563789 12 C pz
Vector 228 Occ=0.000000D+00 E= 1.295663D+00
MO Center= -1.1D+00, 3.3D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.920073 4 O s 14 7.522954 1 C s
184 -7.466757 7 C s 97 -6.862238 4 O s
72 -6.622634 3 N s 10 6.332314 1 C s
39 -4.794099 2 O s 214 -4.739767 8 C px
130 -4.369046 5 O s 74 -4.239786 3 N py
Vector 229 Occ=0.000000D+00 E= 1.300387D+00
MO Center= 1.2D-01, -2.0D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.837438 5 O s 275 -7.333809 10 O s
72 -7.026381 3 N s 155 6.743921 6 C s
101 -6.301591 4 O s 126 -6.089142 5 O s
74 5.875994 3 N py 271 5.371124 10 O s
213 4.470583 8 C s 75 -3.991327 3 N pz
Vector 230 Occ=0.000000D+00 E= 1.309546D+00
MO Center= -4.8D-01, 1.4D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.965279 8 C s 242 5.622999 9 N s
130 5.465885 5 O s 216 -4.313379 8 C pz
184 -4.226946 7 C s 126 -4.106561 5 O s
14 2.986121 1 C s 101 -2.913469 4 O s
68 2.856589 3 N s 209 -2.832233 8 C s
Vector 231 Occ=0.000000D+00 E= 1.313910D+00
MO Center= -8.5D-01, -9.4D-02, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.262773 7 C s 155 12.495815 6 C s
101 10.844517 4 O s 130 -9.505008 5 O s
242 9.196443 9 N s 214 -8.850887 8 C px
74 -7.979110 3 N py 275 -7.144550 10 O s
246 6.593445 9 N s 75 5.657841 3 N pz
Vector 232 Occ=0.000000D+00 E= 1.325080D+00
MO Center= 6.2D-01, -1.9D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.170032 6 C s 213 9.228292 8 C s
358 8.076232 13 C s 387 -6.898446 14 C s
10 -6.821284 1 C s 246 -6.088870 9 N s
14 -5.683574 1 C s 390 -5.525758 14 C pz
329 -5.322243 12 C s 361 4.838131 13 C pz
Vector 233 Occ=0.000000D+00 E= 1.340717D+00
MO Center= -3.3D-01, 3.1D-01, -9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.131540 7 C s 10 8.300834 1 C s
213 -7.816328 8 C s 329 -6.714820 12 C s
246 6.464789 9 N s 214 5.562756 8 C px
72 -5.265078 3 N s 304 -4.724277 11 O s
14 3.821614 1 C s 216 -3.563625 8 C pz
Vector 234 Occ=0.000000D+00 E= 1.352197D+00
MO Center= 4.1D-01, 2.3D-02, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.627095 7 C s 155 7.342966 6 C s
242 7.278316 9 N s 246 6.816018 9 N s
216 -5.620491 8 C pz 126 4.493002 5 O s
213 -4.229946 8 C s 358 -3.810649 13 C s
332 -3.751259 12 C pz 387 -3.717401 14 C s
Vector 235 Occ=0.000000D+00 E= 1.364488D+00
MO Center= 2.8D-02, 1.7D-01, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 18.102308 13 C s 329 -12.605595 12 C s
10 7.842438 1 C s 387 -7.386210 14 C s
101 -7.267020 4 O s 330 6.169934 12 C px
361 6.152642 13 C pz 155 -5.799764 6 C s
184 5.146405 7 C s 130 4.948124 5 O s
Vector 236 Occ=0.000000D+00 E= 1.375383D+00
MO Center= 5.2D-01, 6.9D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.857438 8 C pz 213 7.415286 8 C s
358 -7.281770 13 C s 242 -7.165410 9 N s
72 -6.281452 3 N s 160 -6.208363 6 C px
387 5.906933 14 C s 246 -5.691180 9 N s
332 5.117848 12 C pz 189 4.470520 7 C px
Vector 237 Occ=0.000000D+00 E= 1.380655D+00
MO Center= 9.5D-02, 9.7D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.943763 1 C s 213 -7.093776 8 C s
358 5.366196 13 C s 332 5.227112 12 C pz
14 5.085836 1 C s 216 4.968292 8 C pz
130 4.261970 5 O s 97 4.012220 4 O s
46 3.852566 2 O pz 101 -3.596045 4 O s
Vector 238 Occ=0.000000D+00 E= 1.382753D+00
MO Center= 3.6D-01, 5.8D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.359861 7 C s 329 -13.185314 12 C s
214 8.928548 8 C px 216 -7.888914 8 C pz
185 7.565765 7 C px 97 -5.464434 4 O s
72 -5.336210 3 N s 358 5.024784 13 C s
155 -4.955734 6 C s 332 -4.691938 12 C pz
Vector 239 Occ=0.000000D+00 E= 1.395723D+00
MO Center= 1.2D-02, 2.0D-01, -6.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.772508 12 C s 184 7.533192 7 C s
358 7.306026 13 C s 390 -6.598477 14 C pz
158 -5.752638 6 C pz 155 5.311502 6 C s
361 4.948930 13 C pz 14 -4.693747 1 C s
43 -4.682813 2 O s 39 -4.191683 2 O s
Vector 240 Occ=0.000000D+00 E= 1.403795D+00
MO Center= 3.7D-01, -2.1D-02, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.784921 8 C s 329 -13.404424 12 C s
185 -8.546632 7 C px 158 -7.596229 6 C pz
387 -6.757102 14 C s 358 6.697024 13 C s
242 6.180065 9 N s 214 -6.097975 8 C px
330 5.456298 12 C px 361 5.381585 13 C pz
Vector 241 Occ=0.000000D+00 E= 1.412553D+00
MO Center= -1.4D-01, 2.8D-01, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.911079 6 C s 213 -10.940535 8 C s
242 6.026208 9 N s 358 -5.800101 13 C s
126 -5.505030 5 O s 130 4.747988 5 O s
387 -4.407407 14 C s 329 4.212805 12 C s
101 -3.836807 4 O s 185 3.698230 7 C px
Vector 242 Occ=0.000000D+00 E= 1.414996D+00
MO Center= 2.5D-01, 1.1D-01, -5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.442380 6 C s 184 -16.941405 7 C s
213 9.639100 8 C s 156 9.140755 6 C px
187 8.533374 7 C pz 10 7.236742 1 C s
388 -6.230167 14 C px 39 -6.120165 2 O s
329 -5.370660 12 C s 387 -5.252498 14 C s
Vector 243 Occ=0.000000D+00 E= 1.432481D+00
MO Center= -9.9D-02, 4.1D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 12.206155 14 C s 184 -7.951342 7 C s
213 6.255509 8 C s 246 -5.820347 9 N s
358 5.303849 13 C s 214 -5.065682 8 C px
155 -4.151056 6 C s 14 -3.917917 1 C s
388 -3.793194 14 C px 185 -3.637174 7 C px
Vector 244 Occ=0.000000D+00 E= 1.434605D+00
MO Center= -1.1D+00, 7.5D-01, -2.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.406670 1 C s 39 -8.462472 2 O s
43 -7.669990 2 O s 387 5.166486 14 C s
155 4.785355 6 C s 14 4.734301 1 C s
13 4.594846 1 C pz 388 -4.087579 14 C px
334 -3.736662 12 C px 156 3.590697 6 C px
Vector 245 Occ=0.000000D+00 E= 1.445529D+00
MO Center= -1.2D+00, 6.1D-01, -2.7D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.400260 14 C s 43 -4.656754 2 O s
39 -3.880578 2 O s 10 3.850957 1 C s
184 -3.778430 7 C s 12 -3.696836 1 C py
213 3.675756 8 C s 155 -3.561518 6 C s
408 -3.539243 15 H s 214 -3.269556 8 C px
Vector 246 Occ=0.000000D+00 E= 1.451465D+00
MO Center= 8.8D-01, -6.0D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 16.721562 14 C s 358 -10.417581 13 C s
155 -8.484951 6 C s 213 8.394487 8 C s
242 7.298723 9 N s 184 -6.171609 7 C s
214 -5.588817 8 C px 388 4.960805 14 C px
329 -4.932754 12 C s 246 -3.833923 9 N s
Vector 247 Occ=0.000000D+00 E= 1.465382D+00
MO Center= 7.8D-01, 2.0D-02, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.612051 12 C s 387 -12.286580 14 C s
242 -7.229668 9 N s 216 6.520709 8 C pz
158 -5.650092 6 C pz 185 -5.163403 7 C px
358 4.367413 13 C s 388 -4.167773 14 C px
213 -3.649899 8 C s 155 3.593072 6 C s
Vector 248 Occ=0.000000D+00 E= 1.483529D+00
MO Center= -9.8D-02, 2.2D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.311129 14 C s 155 -9.216945 6 C s
390 9.087617 14 C pz 158 7.676008 6 C pz
359 -6.524270 13 C px 242 5.199932 9 N s
388 -4.080018 14 C px 332 -3.716035 12 C pz
10 -3.671794 1 C s 216 -3.419982 8 C pz
Vector 249 Occ=0.000000D+00 E= 1.487766D+00
MO Center= 2.4D-02, 3.5D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 12.930605 14 C s 184 -11.472052 7 C s
329 7.654121 12 C s 359 6.906029 13 C px
358 -5.660151 13 C s 214 -5.144983 8 C px
332 5.067577 12 C pz 10 -4.199009 1 C s
14 -3.493622 1 C s 330 3.275739 12 C px
Vector 250 Occ=0.000000D+00 E= 1.499449D+00
MO Center= 1.3D-01, -4.5D-02, 2.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.502050 6 C s 184 -24.962826 7 C s
213 21.475927 8 C s 387 -21.314420 14 C s
158 -10.379287 6 C pz 329 -9.117452 12 C s
214 -9.060618 8 C px 185 -8.969399 7 C px
390 -8.053177 14 C pz 358 7.950735 13 C s
Vector 251 Occ=0.000000D+00 E= 1.509558D+00
MO Center= 1.8D-01, 6.1D-02, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.245197 8 C s 184 -15.765949 7 C s
158 13.797208 6 C pz 329 -12.070459 12 C s
216 -9.237459 8 C pz 358 9.074101 13 C s
390 8.922400 14 C pz 332 -8.426193 12 C pz
185 8.035912 7 C px 359 -7.168382 13 C px
Vector 252 Occ=0.000000D+00 E= 1.530486D+00
MO Center= 6.2D-01, 2.0D-01, -8.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.604340 13 C s 213 13.560448 8 C s
329 -13.169696 12 C s 10 8.960932 1 C s
359 8.483643 13 C px 184 -8.037291 7 C s
330 6.480240 12 C px 214 -5.775507 8 C px
185 -5.465452 7 C px 332 5.024864 12 C pz
Vector 253 Occ=0.000000D+00 E= 1.537351D+00
MO Center= -8.1D-01, 3.8D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 26.031009 1 C s 387 8.392316 14 C s
43 -8.197953 2 O s 6 -7.616145 1 C s
329 6.450907 12 C s 184 -5.822148 7 C s
27 -5.658847 1 C dyy 24 -5.413210 1 C dxx
29 -5.325695 1 C dzz 39 -4.546626 2 O s
Vector 254 Occ=0.000000D+00 E= 1.538839D+00
MO Center= -1.6D-02, 1.2D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.691108 13 C s 329 -13.242579 12 C s
387 -13.196606 14 C s 10 -10.284042 1 C s
155 9.713931 6 C s 213 7.439305 8 C s
242 7.457076 9 N s 330 5.897729 12 C px
39 -5.779654 2 O s 361 5.124890 13 C pz
Vector 255 Occ=0.000000D+00 E= 1.562043D+00
MO Center= 1.2D-01, 3.4D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.196452 13 C s 155 8.391562 6 C s
184 -7.510929 7 C s 387 -6.948860 14 C s
329 -6.886596 12 C s 72 -5.329187 3 N s
156 4.807067 6 C px 334 -4.074213 12 C px
388 -3.835050 14 C px 68 3.560919 3 N s
Vector 256 Occ=0.000000D+00 E= 1.581971D+00
MO Center= -1.3D+00, 7.6D-02, -8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.616262 13 C s 388 -8.615560 14 C px
10 7.466520 1 C s 213 7.200984 8 C s
387 -7.006124 14 C s 184 -6.895701 7 C s
43 -6.722125 2 O s 39 -6.156670 2 O s
156 6.044239 6 C px 68 4.812602 3 N s
Vector 257 Occ=0.000000D+00 E= 1.589282D+00
MO Center= -1.1D+00, 2.1D-02, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -25.276584 13 C s 184 23.147554 7 C s
155 -19.831816 6 C s 329 17.252494 12 C s
387 15.880880 14 C s 388 15.956994 14 C px
156 -12.052741 6 C px 39 11.041452 2 O s
185 -9.001903 7 C px 213 -9.031890 8 C s
Vector 258 Occ=0.000000D+00 E= 1.598393D+00
MO Center= -1.7D-02, 1.9D-01, -7.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.699926 1 C s 185 6.121501 7 C px
359 -5.813476 13 C px 155 -5.771733 6 C s
390 5.410904 14 C pz 158 5.369202 6 C pz
216 -5.287825 8 C pz 332 -5.266102 12 C pz
214 3.818666 8 C px 330 -3.575281 12 C px
Vector 259 Occ=0.000000D+00 E= 1.617671D+00
MO Center= 7.4D-01, 2.5D-02, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -12.464738 13 C s 329 11.868230 12 C s
216 8.121309 8 C pz 242 -8.111754 9 N s
388 6.485402 14 C px 213 -6.391321 8 C s
68 -6.174221 3 N s 156 -6.203163 6 C px
332 4.927959 12 C pz 387 4.354031 14 C s
Vector 260 Occ=0.000000D+00 E= 1.637940D+00
MO Center= 3.3D-01, -1.4D-01, 1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.775601 7 C s 214 8.852641 8 C px
156 -8.164558 6 C px 358 -7.932439 13 C s
155 -6.555769 6 C s 332 -5.590862 12 C pz
387 5.290390 14 C s 187 -5.155482 7 C pz
242 -5.109278 9 N s 329 4.552973 12 C s
Vector 261 Occ=0.000000D+00 E= 1.646385D+00
MO Center= 5.3D-01, 2.3D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 14.933563 13 C s 329 -13.206744 12 C s
387 -10.373858 14 C s 184 -8.537851 7 C s
388 -7.046234 14 C px 213 6.625013 8 C s
155 6.459636 6 C s 156 5.837058 6 C px
39 -5.690566 2 O s 68 4.463076 3 N s
Vector 262 Occ=0.000000D+00 E= 1.658796D+00
MO Center= -7.7D-01, -4.5D-01, 6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 13.451574 14 C s 155 -11.201624 6 C s
68 -9.309418 3 N s 156 -8.678179 6 C px
388 8.583400 14 C px 358 -8.476743 13 C s
329 7.277437 12 C s 10 5.803907 1 C s
187 -5.051660 7 C pz 39 4.616627 2 O s
Vector 263 Occ=0.000000D+00 E= 1.695224D+00
MO Center= 5.0D-01, 1.2D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.402418 6 C s 387 -8.790704 14 C s
10 -8.406953 1 C s 184 -7.841782 7 C s
156 6.744056 6 C px 390 -5.947493 14 C pz
68 5.677207 3 N s 6 5.471012 1 C s
242 -5.065074 9 N s 158 -4.785772 6 C pz
Vector 264 Occ=0.000000D+00 E= 1.698292D+00
MO Center= -3.6D-01, 3.2D-01, -1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.776961 1 C s 387 13.186745 14 C s
155 -12.618202 6 C s 158 12.491881 6 C pz
390 12.038036 14 C pz 185 9.729521 7 C px
6 -8.343267 1 C s 214 7.863261 8 C px
43 -6.106670 2 O s 24 -5.372975 1 C dxx
Vector 265 Occ=0.000000D+00 E= 1.749676D+00
MO Center= 8.8D-02, 4.0D-02, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.469108 7 C s 155 -7.495819 6 C s
10 5.992433 1 C s 68 -5.317453 3 N s
387 5.198422 14 C s 156 -3.974479 6 C px
213 -3.968016 8 C s 390 3.827134 14 C pz
242 -3.697080 9 N s 6 -3.644324 1 C s
Vector 266 Occ=0.000000D+00 E= 1.757805D+00
MO Center= -9.4D-01, -1.4D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.762484 14 C s 242 7.445196 9 N s
158 6.859890 6 C pz 185 6.293631 7 C px
216 -5.080132 8 C pz 213 -4.282141 8 C s
390 4.171503 14 C pz 388 -2.423729 14 C px
365 -2.267155 13 C pz 157 -2.119077 6 C py
Vector 267 Occ=0.000000D+00 E= 1.764662D+00
MO Center= 9.7D-01, 1.1D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.983317 6 C s 242 -8.000708 9 N s
387 -5.866651 14 C s 156 4.470339 6 C px
10 -4.198507 1 C s 184 -3.976637 7 C s
213 3.547553 8 C s 214 3.239104 8 C px
68 3.203651 3 N s 388 -3.075942 14 C px
Vector 268 Occ=0.000000D+00 E= 1.816400D+00
MO Center= -5.2D-01, 1.5D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.911322 13 C s 155 10.703431 6 C s
184 -9.529644 7 C s 213 8.141971 8 C s
387 -7.931035 14 C s 329 -7.864051 12 C s
388 -5.496084 14 C px 361 4.632730 13 C pz
39 -4.328678 2 O s 10 4.250898 1 C s
Vector 269 Occ=0.000000D+00 E= 1.820266D+00
MO Center= -4.3D-01, -1.5D-01, 7.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.160077 6 C px 68 6.170554 3 N s
69 5.884372 3 N px 242 -4.565095 9 N s
214 3.975268 8 C px 213 -3.633866 8 C s
71 -3.488908 3 N pz 388 -3.470318 14 C px
387 -3.449196 14 C s 158 -3.388406 6 C pz
Vector 270 Occ=0.000000D+00 E= 1.828161D+00
MO Center= 4.8D-01, -3.1D-01, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.114909 7 C s 242 -6.153435 9 N s
158 -3.610986 6 C pz 155 -3.501826 6 C s
329 3.439346 12 C s 156 -3.275822 6 C px
216 3.220450 8 C pz 358 -3.036397 13 C s
214 2.784364 8 C px 185 -2.401570 7 C px
Vector 271 Occ=0.000000D+00 E= 1.844267D+00
MO Center= -9.6D-01, -4.1D-01, 7.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.961888 14 C s 158 4.913576 6 C pz
68 -4.434893 3 N s 69 -4.172117 3 N px
358 -3.952794 13 C s 390 3.231315 14 C pz
70 3.123638 3 N py 97 -3.050375 4 O s
156 -3.011939 6 C px 214 -2.788543 8 C px
Vector 272 Occ=0.000000D+00 E= 1.848325D+00
MO Center= 2.1D+00, 3.2D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.811116 7 C px 216 -4.215010 8 C pz
158 4.094878 6 C pz 213 -3.954051 8 C s
184 3.494120 7 C s 242 2.747043 9 N s
387 2.664144 14 C s 10 2.521165 1 C s
218 -2.505107 8 C px 68 -2.412311 3 N s
Vector 273 Occ=0.000000D+00 E= 1.881029D+00
MO Center= 1.5D+00, -1.2D-01, 3.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 4.424758 8 C px 242 -3.620750 9 N s
213 3.347035 8 C s 390 2.910701 14 C pz
245 2.659550 9 N pz 246 -2.561266 9 N s
332 -2.571093 12 C pz 184 2.545290 7 C s
68 2.531452 3 N s 158 2.386938 6 C pz
Vector 274 Occ=0.000000D+00 E= 1.893348D+00
MO Center= -5.6D-01, -3.2D-01, 6.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.463661 3 N s 72 -8.993368 3 N s
387 -7.585427 14 C s 358 6.620966 13 C s
242 -6.102937 9 N s 156 5.392785 6 C px
388 -4.234684 14 C px 69 4.026165 3 N px
158 -4.008146 6 C pz 213 3.714929 8 C s
Vector 275 Occ=0.000000D+00 E= 1.909875D+00
MO Center= 4.3D-01, -2.6D-01, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.625708 3 N s 213 -5.926168 8 C s
246 4.796404 9 N s 184 4.744326 7 C s
242 4.600450 9 N s 72 -3.836367 3 N s
243 -3.330663 9 N px 155 -3.183017 6 C s
156 -2.886216 6 C px 329 2.820087 12 C s
Vector 276 Occ=0.000000D+00 E= 1.988221D+00
MO Center= 1.9D-01, 2.0D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -5.229559 12 C s 155 4.845358 6 C s
358 4.695437 13 C s 184 -4.264241 7 C s
387 -4.258112 14 C s 10 -4.169338 1 C s
156 3.494174 6 C px 213 3.149568 8 C s
374 -3.124469 13 C dxz 390 -2.835029 14 C pz
Vector 277 Occ=0.000000D+00 E= 1.999497D+00
MO Center= -9.2D-01, 1.3D-01, -7.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.175552 14 C s 184 5.639402 7 C s
155 -5.169531 6 C s 213 -4.971765 8 C s
242 4.425172 9 N s 158 3.788695 6 C pz
390 3.545704 14 C pz 185 3.369034 7 C px
156 -3.312051 6 C px 216 -2.396200 8 C pz
Vector 278 Occ=0.000000D+00 E= 2.017819D+00
MO Center= -4.3D-01, 4.0D-03, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.585926 8 C s 358 4.048567 13 C s
158 -3.877415 6 C pz 390 -3.893481 14 C pz
401 -3.781019 14 C dxx 372 3.572758 13 C dxx
155 3.545084 6 C s 329 -3.362244 12 C s
383 -3.250598 14 C s 169 3.076934 6 C dxx
Vector 279 Occ=0.000000D+00 E= 2.049792D+00
MO Center= 8.2D-01, 4.7D-03, 9.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.757325 9 N s 184 6.410189 7 C s
68 -4.992889 3 N s 156 -4.947062 6 C px
213 -4.780661 8 C s 229 3.980946 8 C dxz
387 3.974968 14 C s 155 -3.645123 6 C s
345 3.326235 12 C dxz 388 2.834953 14 C px
Vector 280 Occ=0.000000D+00 E= 2.067855D+00
MO Center= -7.9D-01, 1.5D-01, -6.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.768126 7 C s 156 -3.687676 6 C px
242 3.380129 9 N s 155 -2.421727 6 C s
388 2.292169 14 C px 213 -1.976974 8 C s
68 -1.908735 3 N s 232 -1.647805 8 C dzz
216 -1.639455 8 C pz 402 -1.516716 14 C dxy
Vector 281 Occ=0.000000D+00 E= 2.078767D+00
MO Center= 2.1D+00, -2.4D-01, 9.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.632852 9 N s 213 -6.256968 8 C s
68 -4.503680 3 N s 358 -4.511273 13 C s
329 4.471576 12 C s 156 -4.213947 6 C px
214 -4.099796 8 C px 229 3.914966 8 C dxz
345 3.688312 12 C dxz 388 3.679761 14 C px
Vector 282 Occ=0.000000D+00 E= 2.094075D+00
MO Center= 1.3D+00, -1.5D-01, 7.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.060076 7 C s 155 -3.304663 6 C s
68 -2.971586 3 N s 156 -2.913780 6 C px
229 -2.668379 8 C dxz 345 -2.519643 12 C dxz
213 -2.141278 8 C s 354 1.944468 13 C s
216 -1.921825 8 C pz 304 1.749808 11 O s
Vector 283 Occ=0.000000D+00 E= 2.099591D+00
MO Center= -9.4D-02, -1.7D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.608108 7 C s 329 9.496819 12 C s
358 -8.279140 13 C s 214 6.494657 8 C px
213 -6.193865 8 C s 155 -5.472377 6 C s
330 -5.186555 12 C px 198 4.219223 7 C dxx
68 4.181227 3 N s 187 -4.064124 7 C pz
Vector 284 Occ=0.000000D+00 E= 2.173187D+00
MO Center= -1.6D+00, -2.2D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.615588 7 C s 387 -4.297156 14 C s
158 -3.999474 6 C pz 156 -2.448235 6 C px
390 -2.414647 14 C pz 213 -2.089619 8 C s
229 1.878891 8 C dxz 388 1.661135 14 C px
271 1.445841 10 O s 200 1.387337 7 C dxz
Vector 285 Occ=0.000000D+00 E= 2.180438D+00
MO Center= 2.1D+00, 9.0D-02, 7.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.912616 10 O s 184 3.760798 7 C s
229 -3.357403 8 C dxz 243 -3.156542 9 N px
329 -3.014464 12 C s 155 -2.878524 6 C s
438 -2.680884 18 H s 203 2.311086 7 C dzz
156 -2.189677 6 C px 300 -2.142623 11 O s
Vector 286 Occ=0.000000D+00 E= 2.228148D+00
MO Center= 1.0D+00, -2.3D-01, 6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.847008 9 N s 229 -5.357994 8 C dxz
468 -5.123834 21 H s 227 -4.765237 8 C dxx
343 4.634915 12 C dxx 438 -3.771651 18 H s
203 3.512540 7 C dzz 345 -3.511595 12 C dxz
325 3.492190 12 C s 209 -3.426097 8 C s
Vector 287 Occ=0.000000D+00 E= 2.233384D+00
MO Center= 9.8D-01, -1.3D-01, 7.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.080662 7 C s 329 3.882546 12 C s
300 3.824525 11 O s 72 -3.694199 3 N s
403 3.563087 14 C dxz 171 3.083632 6 C dxz
68 2.912778 3 N s 39 -2.678138 2 O s
169 -2.485598 6 C dxx 358 -2.352500 13 C s
Vector 288 Occ=0.000000D+00 E= 2.250421D+00
MO Center= 7.5D-01, -1.4D-01, 6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.199444 7 C s 68 -6.461678 3 N s
72 4.591129 3 N s 438 4.548093 18 H s
39 4.383136 2 O s 155 -4.391619 6 C s
271 4.293409 10 O s 229 3.903762 8 C dxz
156 -3.777420 6 C px 187 -3.681029 7 C pz
Vector 289 Occ=0.000000D+00 E= 2.263672D+00
MO Center= 9.0D-02, -2.1D-01, 3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.955306 9 N s 478 -6.785916 22 H s
377 6.726255 13 C dzz 68 6.509393 3 N s
343 -5.614295 12 C dxx 468 5.483103 21 H s
354 4.821369 13 C s 403 -4.328764 14 C dxz
325 -3.792234 12 C s 156 3.415353 6 C px
Vector 290 Occ=0.000000D+00 E= 2.296530D+00
MO Center= -4.6D-02, -2.6D-02, 3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.225373 9 N s 478 5.883174 22 H s
377 -5.776103 13 C dzz 468 -5.720247 21 H s
343 5.687934 12 C dxx 325 4.441398 12 C s
354 -4.148873 13 C s 329 -4.063212 12 C s
39 -3.697273 2 O s 438 3.194811 18 H s
Vector 291 Occ=0.000000D+00 E= 2.323511D+00
MO Center= -1.4D+00, 1.2D-02, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.892023 2 O s 155 -4.316381 6 C s
10 -4.171461 1 C s 184 3.124849 7 C s
406 -2.960653 14 C dzz 40 2.392825 2 O px
14 -2.379305 1 C s 151 2.323210 6 C s
401 -2.314717 14 C dxx 383 -2.258192 14 C s
Vector 292 Occ=0.000000D+00 E= 2.332147D+00
MO Center= 1.6D+00, -2.5D-01, 1.6D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.455213 9 N s 300 -10.064921 11 O s
216 -4.324068 8 C pz 458 3.869217 20 H s
329 -3.481293 12 C s 438 -3.072927 18 H s
72 -2.841875 3 N s 229 -2.741922 8 C dxz
243 -2.745750 9 N px 203 2.420789 7 C dzz
Vector 293 Occ=0.000000D+00 E= 2.344146D+00
MO Center= 1.7D+00, -7.1D-02, 1.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
448 4.588000 19 H s 458 -4.415965 20 H s
300 3.894828 11 O s 271 -2.883634 10 O s
273 -2.863593 10 O py 184 2.604218 7 C s
72 -2.528059 3 N s 160 -2.144873 6 C px
302 -2.011839 11 O py 39 1.800187 2 O s
Vector 294 Occ=0.000000D+00 E= 2.412224D+00
MO Center= 1.0D+00, -1.2D-01, 9.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.864816 7 C s 155 3.783288 6 C s
448 3.320702 19 H s 458 3.149309 20 H s
388 -3.081551 14 C px 358 2.935436 13 C s
156 2.602496 6 C px 390 -2.501902 14 C pz
68 2.451328 3 N s 174 2.364929 6 C dzz
Vector 295 Occ=0.000000D+00 E= 2.420761D+00
MO Center= 8.1D-01, -9.9D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.959979 14 C s 242 4.585495 9 N s
403 -4.531300 14 C dxz 478 -3.524168 22 H s
171 -2.986631 6 C dxz 271 2.989576 10 O s
374 -2.984683 13 C dxz 468 2.873301 21 H s
377 2.831888 13 C dzz 39 -2.661449 2 O s
Vector 296 Occ=0.000000D+00 E= 2.425365D+00
MO Center= 6.9D-01, -6.4D-02, 7.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.532389 9 N s 271 -4.459853 10 O s
203 2.859911 7 C dzz 169 -2.800183 6 C dxx
458 -2.753450 20 H s 39 -2.464929 2 O s
329 -2.435384 12 C s 244 2.293922 9 N py
438 -2.275151 18 H s 180 2.224009 7 C s
Vector 297 Occ=0.000000D+00 E= 2.516258D+00
MO Center= 6.1D-01, 8.0D-02, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.735660 2 O s 388 5.286845 14 C px
156 -4.172655 6 C px 345 -4.160953 12 C dxz
271 -4.121549 10 O s 68 -3.658461 3 N s
468 -3.310367 21 H s 329 -3.053954 12 C s
242 2.937730 9 N s 229 -2.899148 8 C dxz
Vector 298 Occ=0.000000D+00 E= 2.540350D+00
MO Center= -7.8D-01, -1.7D-02, -4.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.969669 13 C s 39 -7.579955 2 O s
329 -6.774122 12 C s 478 6.091541 22 H s
377 -5.839437 13 C dzz 388 -5.763754 14 C px
403 5.739436 14 C dxz 387 -5.425643 14 C s
401 4.525898 14 C dxx 126 -4.446766 5 O s
Vector 299 Occ=0.000000D+00 E= 2.541988D+00
MO Center= -2.6D+00, 2.2D-03, 4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.402652 4 O s 72 5.841986 3 N s
68 -4.945040 3 N s 155 -4.642584 6 C s
126 4.091537 5 O s 69 3.875737 3 N px
98 2.839040 4 O px 99 -2.714340 4 O py
160 2.579124 6 C px 156 2.311466 6 C px
Vector 300 Occ=0.000000D+00 E= 2.584812D+00
MO Center= -1.5D+00, -3.7D-01, 8.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.943219 5 O s 358 6.577509 13 C s
329 -4.838809 12 C s 387 -4.649228 14 C s
478 4.278359 22 H s 70 4.069498 3 N py
377 -3.723878 13 C dzz 468 -3.524864 21 H s
388 -3.370294 14 C px 39 -3.328170 2 O s
Vector 301 Occ=0.000000D+00 E= 2.599488D+00
MO Center= 5.3D-01, -3.7D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 6.599331 14 C dxz 242 6.536171 9 N s
171 5.768791 6 C dxz 229 -5.558139 8 C dxz
438 -4.992622 18 H s 213 4.730354 8 C s
329 -4.492119 12 C s 198 -4.410543 7 C dxx
184 -4.226794 7 C s 174 3.949524 6 C dzz
Vector 302 Occ=0.000000D+00 E= 2.625935D+00
MO Center= -1.2D+00, 6.4D-01, -2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 2.618801 16 H s 408 -2.234366 15 H s
12 -2.125632 1 C py 10 2.057422 1 C s
171 -1.987846 6 C dxz 406 -1.851931 14 C dzz
158 -1.770259 6 C pz 155 -1.727844 6 C s
39 1.689336 2 O s 403 -1.660187 14 C dxz
Vector 303 Occ=0.000000D+00 E= 2.631627D+00
MO Center= -1.5D+00, 3.0D-01, -9.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.820793 4 O s 403 -3.663629 14 C dxz
171 -3.289052 6 C dxz 158 -3.119815 6 C pz
39 3.072306 2 O s 70 -2.868233 3 N py
358 -2.599066 13 C s 40 2.398676 2 O px
406 -2.406966 14 C dzz 130 -2.256300 5 O s
Vector 304 Occ=0.000000D+00 E= 2.674889D+00
MO Center= 9.7D-01, 7.1D-02, 3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.275725 9 N s 184 -2.245033 7 C s
155 2.185673 6 C s 246 2.101555 9 N s
387 -1.983265 14 C s 438 -1.765863 18 H s
358 1.643398 13 C s 403 1.375636 14 C dxz
203 1.359899 7 C dzz 156 1.346068 6 C px
Vector 305 Occ=0.000000D+00 E= 2.705740D+00
MO Center= -2.2D+00, -3.4D-01, 8.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.588782 3 N s 388 -3.602622 14 C px
358 3.184916 13 C s 156 3.135686 6 C px
39 -3.062179 2 O s 126 2.725312 5 O s
69 2.650436 3 N px 97 2.527203 4 O s
184 -2.474938 7 C s 130 -2.458917 5 O s
Vector 306 Occ=0.000000D+00 E= 2.717451D+00
MO Center= 2.5D+00, -3.9D-01, 2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.478216 11 O s 246 -4.678979 9 N s
275 -3.335602 10 O s 216 2.776535 8 C pz
242 -2.735536 9 N s 185 -2.708087 7 C px
72 2.456366 3 N s 458 -2.147610 20 H s
249 -1.974289 9 N pz 213 1.961830 8 C s
Vector 307 Occ=0.000000D+00 E= 2.776971D+00
MO Center= 2.3D+00, 3.6D-01, 8.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.902500 9 N s 275 -4.668081 10 O s
304 -3.660296 11 O s 184 -2.944201 7 C s
213 -2.768083 8 C s 300 2.691820 11 O s
448 1.949982 19 H s 158 1.938979 6 C pz
478 -1.859000 22 H s 214 -1.803241 8 C px
Vector 308 Occ=0.000000D+00 E= 2.857453D+00
MO Center= 8.7D-01, 2.5D-01, -9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -1.297860 14 C s 242 1.251642 9 N s
189 -0.989374 7 C px 327 0.984584 12 C py
329 -0.922037 12 C s 358 0.893153 13 C s
160 0.882066 6 C px 218 0.869936 8 C px
271 -0.786136 10 O s 68 0.759646 3 N s
Vector 309 Occ=0.000000D+00 E= 2.893383D+00
MO Center= -1.1D+00, 6.5D-01, -2.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.100669 7 C s 242 -4.884863 9 N s
428 4.608057 17 H s 216 3.126232 8 C pz
156 -2.900655 6 C px 11 2.842697 1 C px
214 2.644014 8 C px 187 -2.611050 7 C pz
213 -2.604314 8 C s 43 2.561867 2 O s
Vector 310 Occ=0.000000D+00 E= 2.940064D+00
MO Center= 3.2D-01, -3.4D-02, -3.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.207460 3 N s 68 2.167759 3 N s
158 -2.072866 6 C pz 304 1.699355 11 O s
390 -1.617771 14 C pz 185 -1.581472 7 C px
387 -1.324358 14 C s 101 -1.277958 4 O s
300 -1.158282 11 O s 182 1.132534 7 C py
Vector 311 Occ=0.000000D+00 E= 2.967885D+00
MO Center= -3.2D-02, 4.4D-01, -1.7D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.604451 6 C s 39 4.374518 2 O s
388 3.751366 14 C px 428 3.725951 17 H s
390 3.596268 14 C pz 478 -3.345037 22 H s
43 3.035057 2 O s 358 -2.902559 13 C s
242 2.790574 9 N s 6 -2.716210 1 C s
Vector 312 Occ=0.000000D+00 E= 2.971103D+00
MO Center= -4.3D-01, 2.4D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.938483 13 C s 388 -1.628327 14 C px
39 -1.514818 2 O s 158 1.333204 6 C pz
97 1.198180 4 O s 242 -1.202618 9 N s
304 -1.082280 11 O s 385 -1.072159 14 C py
394 1.064618 14 C pz 68 1.054353 3 N s
Vector 313 Occ=0.000000D+00 E= 3.023651D+00
MO Center= 4.7D-01, 1.1D-02, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.776684 9 N s 387 3.517806 14 C s
390 3.173258 14 C pz 329 -2.796192 12 C s
184 -2.773175 7 C s 158 2.524404 6 C pz
214 -2.274530 8 C px 218 -2.239535 8 C px
155 -2.051208 6 C s 246 -2.031753 9 N s
Vector 314 Occ=0.000000D+00 E= 3.042435D+00
MO Center= 4.2D-01, -7.9D-02, -8.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.414765 13 C s 184 5.125640 7 C s
329 -4.366203 12 C s 187 -4.126621 7 C pz
438 3.709225 18 H s 468 -3.408540 21 H s
330 3.333895 12 C px 39 -3.199977 2 O s
361 3.042417 13 C pz 68 -2.552856 3 N s
Vector 315 Occ=0.000000D+00 E= 3.062920D+00
MO Center= 1.1D-01, 5.3D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.116651 13 C s 329 -2.465406 12 C s
387 -2.456179 14 C s 10 -2.200658 1 C s
39 -2.086121 2 O s 275 1.712673 10 O s
242 1.601526 9 N s 388 -1.563729 14 C px
361 1.422150 13 C pz 438 1.386852 18 H s
Vector 316 Occ=0.000000D+00 E= 3.106256D+00
MO Center= -1.4D+00, 5.0D-01, -2.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.541263 14 C s 39 8.117344 2 O s
155 -7.593760 6 C s 184 6.246358 7 C s
156 -5.393265 6 C px 390 4.924064 14 C pz
358 -4.860562 13 C s 68 -4.370195 3 N s
388 4.159676 14 C px 43 -3.773336 2 O s
Vector 317 Occ=0.000000D+00 E= 3.136488D+00
MO Center= -3.6D-01, 2.3D-01, -9.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.009517 3 N s 101 -2.975577 4 O s
275 2.654102 10 O s 130 -2.387793 5 O s
304 -2.166751 11 O s 387 1.995060 14 C s
160 1.942605 6 C px 43 -1.509995 2 O s
39 1.494838 2 O s 390 1.376871 14 C pz
Vector 318 Occ=0.000000D+00 E= 3.145021D+00
MO Center= -2.9D-01, 3.3D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.644789 3 N s 408 1.592934 15 H s
242 1.428902 9 N s 130 -1.141566 5 O s
418 -1.109267 16 H s 12 1.082076 1 C py
39 1.028761 2 O s 213 -0.900407 8 C s
25 0.774407 1 C dxy 97 0.749594 4 O s
Vector 319 Occ=0.000000D+00 E= 3.167372D+00
MO Center= -4.7D-01, 4.2D-01, -1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.040717 3 N s 101 -2.437827 4 O s
275 1.550830 10 O s 418 -1.355152 16 H s
160 1.338973 6 C px 246 -1.193731 9 N s
97 1.147531 4 O s 218 1.078360 8 C px
408 1.061096 15 H s 213 1.034039 8 C s
Vector 320 Occ=0.000000D+00 E= 3.188808D+00
MO Center= -9.0D-01, 6.0D-01, -2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.262024 6 C s 184 4.135397 7 C s
39 4.022638 2 O s 387 3.394795 14 C s
408 3.307066 15 H s 14 3.287337 1 C s
418 3.004210 16 H s 156 -2.373762 6 C px
6 -2.092866 1 C s 68 -1.947129 3 N s
Vector 321 Occ=0.000000D+00 E= 3.194905D+00
MO Center= 2.1D-01, 2.7D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.411351 2 O s 184 2.400340 7 C s
246 -2.090545 9 N s 418 1.706090 16 H s
304 1.575948 11 O s 156 -1.420761 6 C px
408 1.422988 15 H s 271 -1.386034 10 O s
130 -1.313792 5 O s 218 -1.229767 8 C px
Vector 322 Occ=0.000000D+00 E= 3.244435D+00
MO Center= -3.5D-01, 2.9D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.748627 7 C s 10 -6.190931 1 C s
39 5.742151 2 O s 155 -5.700553 6 C s
329 5.456126 12 C s 214 4.828451 8 C px
358 -4.787743 13 C s 242 -4.630307 9 N s
213 -4.180630 8 C s 187 -4.060124 7 C pz
Vector 323 Occ=0.000000D+00 E= 3.256625D+00
MO Center= -9.9D-01, -6.4D-01, 7.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.656283 5 O s 72 8.932191 3 N s
126 8.862528 5 O s 275 3.524922 10 O s
160 3.321855 6 C px 184 -3.257221 7 C s
271 -3.264921 10 O s 74 -3.101286 3 N py
246 -3.015561 9 N s 39 -2.798357 2 O s
Vector 324 Occ=0.000000D+00 E= 3.279335D+00
MO Center= -1.9D+00, 1.0D-01, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.045875 4 O s 97 -9.948715 4 O s
130 -9.143344 5 O s 74 -6.723736 3 N py
126 5.924710 5 O s 75 4.186743 3 N pz
72 -3.842537 3 N s 73 3.155992 3 N px
114 2.443100 4 O dyy 116 2.395571 4 O dzz
Vector 325 Occ=0.000000D+00 E= 3.280451D+00
MO Center= 1.1D+00, 7.6D-02, 5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.768768 9 N s 275 -6.530015 10 O s
271 5.735582 10 O s 184 -3.855703 7 C s
97 3.815292 4 O s 213 3.674721 8 C s
101 -3.499862 4 O s 72 3.462294 3 N s
155 3.233442 6 C s 187 3.097774 7 C pz
Vector 326 Occ=0.000000D+00 E= 3.297314D+00
MO Center= 1.0D+00, -1.3D-02, 6.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.542554 11 O s 304 -6.093897 11 O s
101 -4.597869 4 O s 97 3.516033 4 O s
275 3.492855 10 O s 184 3.327999 7 C s
271 -3.032614 10 O s 130 2.848613 5 O s
10 -2.628164 1 C s 39 2.576019 2 O s
Vector 327 Occ=0.000000D+00 E= 3.305905D+00
MO Center= 3.8D-01, 1.2D-01, -4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.549051 12 C s 101 4.151919 4 O s
72 -3.903282 3 N s 184 3.485404 7 C s
97 -3.060868 4 O s 242 -2.488811 9 N s
216 2.034420 8 C pz 160 -1.946346 6 C px
300 1.857650 11 O s 213 -1.805642 8 C s
Vector 328 Occ=0.000000D+00 E= 3.316353D+00
MO Center= 2.3D-01, 3.8D-02, -3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.638002 10 O s 271 -3.070152 10 O s
246 -2.830388 9 N s 329 2.716829 12 C s
184 2.566073 7 C s 130 2.470733 5 O s
387 2.171187 14 C s 358 -1.877121 13 C s
14 -1.664157 1 C s 126 -1.638176 5 O s
Vector 329 Occ=0.000000D+00 E= 3.328143D+00
MO Center= 8.2D-01, 1.5D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.261498 9 N s 275 -4.657984 10 O s
155 -4.370556 6 C s 184 4.297014 7 C s
271 4.168089 10 O s 213 -4.033759 8 C s
156 -3.216915 6 C px 304 -2.665577 11 O s
358 -2.511389 13 C s 300 2.312445 11 O s
Vector 330 Occ=0.000000D+00 E= 3.337718D+00
MO Center= 3.8D-01, 1.1D-01, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.534626 11 O s 158 -4.169988 6 C pz
304 -4.029116 11 O s 387 -3.786684 14 C s
390 -2.903459 14 C pz 216 2.739552 8 C pz
185 -2.596105 7 C px 332 2.221167 12 C pz
155 2.069236 6 C s 246 2.077182 9 N s
Vector 331 Occ=0.000000D+00 E= 3.357303D+00
MO Center= 2.5D-01, 1.9D-01, -8.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.105432 9 N s 184 2.895945 7 C s
300 2.737075 11 O s 304 -2.275936 11 O s
214 2.098817 8 C px 387 -1.700472 14 C s
390 -1.470488 14 C pz 187 -1.337574 7 C pz
72 -1.310472 3 N s 171 -1.304554 6 C dxz
Vector 332 Occ=0.000000D+00 E= 3.370291D+00
MO Center= 1.5D-01, 1.6D-01, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.417237 2 O s 246 3.957257 9 N s
242 3.301276 9 N s 10 -2.964453 1 C s
361 -2.233882 13 C pz 214 -2.188575 8 C px
187 1.939255 7 C pz 184 -1.919322 7 C s
358 -1.859858 13 C s 43 1.822449 2 O s
Vector 333 Occ=0.000000D+00 E= 3.381939D+00
MO Center= 4.6D-01, 1.3D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.902487 6 C s 184 3.907766 7 C s
358 -2.960334 13 C s 213 -2.719722 8 C s
329 -2.348336 12 C s 242 -2.171294 9 N s
468 2.138504 21 H s 390 -2.101884 14 C pz
158 -1.926317 6 C pz 214 1.918922 8 C px
Vector 334 Occ=0.000000D+00 E= 3.391519D+00
MO Center= -6.1D-02, 1.3D-01, -6.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.621238 7 C s 155 4.542919 6 C s
358 -4.473148 13 C s 390 -2.477914 14 C pz
10 -2.364322 1 C s 72 -2.188058 3 N s
403 2.088598 14 C dxz 329 -2.021009 12 C s
158 -1.769205 6 C pz 468 1.673258 21 H s
Vector 335 Occ=0.000000D+00 E= 3.411572D+00
MO Center= 1.7D-01, 1.3D-01, -6.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.437487 13 C s 184 -6.180217 7 C s
388 -4.008705 14 C px 361 3.329041 13 C pz
329 -3.181854 12 C s 39 -3.004030 2 O s
246 2.520642 9 N s 155 2.452929 6 C s
330 2.378799 12 C px 156 2.059325 6 C px
Vector 336 Occ=0.000000D+00 E= 3.425426D+00
MO Center= 4.7D-01, 1.3D-01, -5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.204770 6 C s 246 4.713060 9 N s
271 3.950626 10 O s 358 3.939755 13 C s
184 -3.728278 7 C s 39 -2.974771 2 O s
213 -2.917902 8 C s 329 -2.746265 12 C s
275 -2.723890 10 O s 156 2.560824 6 C px
Vector 337 Occ=0.000000D+00 E= 3.435687D+00
MO Center= -3.6D-01, 1.7D-01, -9.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.459852 3 N s 39 4.265481 2 O s
213 3.279027 8 C s 387 -2.743900 14 C s
329 2.653628 12 C s 158 -2.600934 6 C pz
185 -2.396946 7 C px 130 -2.340687 5 O s
10 -2.152845 1 C s 126 2.099047 5 O s
Vector 338 Occ=0.000000D+00 E= 3.453583D+00
MO Center= -1.4D-01, 2.3D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.913557 12 C s 10 3.315588 1 C s
387 -3.116736 14 C s 155 -2.929730 6 C s
216 2.464845 8 C pz 185 -2.017304 7 C px
271 1.881572 10 O s 130 -1.661937 5 O s
42 1.646995 2 O pz 300 -1.454329 11 O s
Vector 339 Occ=0.000000D+00 E= 3.488463D+00
MO Center= 2.8D-01, 7.5D-02, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.201132 13 C s 155 3.840038 6 C s
187 3.826849 7 C pz 10 3.170966 1 C s
361 -2.820536 13 C pz 304 -2.595633 11 O s
330 -2.571240 12 C px 156 2.535122 6 C px
388 2.263565 14 C px 191 2.159393 7 C pz
Vector 340 Occ=0.000000D+00 E= 3.498236D+00
MO Center= 4.4D-01, 1.3D-01, -6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.004298 6 C s 387 -3.177116 14 C s
39 -3.089758 2 O s 156 3.037701 6 C px
390 -2.729951 14 C pz 187 2.229704 7 C pz
330 -1.865069 12 C px 184 -1.823289 7 C s
10 1.627212 1 C s 68 1.626837 3 N s
Vector 341 Occ=0.000000D+00 E= 3.513259D+00
MO Center= 2.3D-01, 1.9D-01, -8.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.969265 14 C s 213 4.918648 8 C s
184 -4.062247 7 C s 10 -3.886591 1 C s
358 3.876380 13 C s 388 -3.787127 14 C px
155 3.721645 6 C s 156 2.860734 6 C px
246 -2.553293 9 N s 361 2.513269 13 C pz
Vector 342 Occ=0.000000D+00 E= 3.543570D+00
MO Center= -1.5D-01, 4.0D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.941507 2 O s 10 3.619137 1 C s
358 -3.305482 13 C s 387 2.827676 14 C s
156 -2.695614 6 C px 388 2.656972 14 C px
213 -2.321793 8 C s 403 2.046266 14 C dxz
329 1.971785 12 C s 418 1.869234 16 H s
Vector 343 Occ=0.000000D+00 E= 3.553202D+00
MO Center= -6.4D-01, 3.5D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.213087 2 O s 329 8.674940 12 C s
213 -7.861345 8 C s 358 -7.589090 13 C s
388 6.254315 14 C px 387 5.780582 14 C s
361 -4.920013 13 C pz 155 -4.808781 6 C s
156 -4.178588 6 C px 184 3.912942 7 C s
Vector 344 Occ=0.000000D+00 E= 3.566176D+00
MO Center= -8.1D-01, 3.8D-01, -1.7D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -8.921817 14 C s 358 8.744821 13 C s
329 -8.231934 12 C s 213 7.775086 8 C s
184 -5.292051 7 C s 330 4.486190 12 C px
214 -3.936598 8 C px 155 3.829736 6 C s
187 3.382384 7 C pz 361 2.801953 13 C pz
Vector 345 Occ=0.000000D+00 E= 3.572834D+00
MO Center= -8.4D-01, 5.1D-01, -2.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.725893 14 C s 358 -8.277903 13 C s
329 7.743107 12 C s 213 -6.649586 8 C s
184 4.577950 7 C s 155 -4.216871 6 C s
330 -3.920167 12 C px 214 3.093219 8 C px
361 -2.986771 13 C pz 187 -2.946472 7 C pz
Vector 346 Occ=0.000000D+00 E= 3.591344D+00
MO Center= 3.2D-01, 2.1D-01, -9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.605530 13 C s 387 -3.912359 14 C s
329 -3.529299 12 C s 388 -2.992166 14 C px
213 2.916532 8 C s 72 2.854548 3 N s
184 -2.104338 7 C s 156 2.037215 6 C px
361 1.779962 13 C pz 155 1.660668 6 C s
Vector 347 Occ=0.000000D+00 E= 3.614053D+00
MO Center= 5.3D-01, 8.6D-03, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.669244 10 O s 242 2.655205 9 N s
329 -2.293207 12 C s 126 -1.874735 5 O s
358 1.824465 13 C s 275 1.734632 10 O s
214 -1.489625 8 C px 70 -1.443745 3 N py
187 1.293082 7 C pz 216 -1.241722 8 C pz
Vector 348 Occ=0.000000D+00 E= 3.628778D+00
MO Center= 1.8D-01, 3.3D-02, -3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.079621 8 C s 184 -13.548712 7 C s
329 -12.819084 12 C s 155 12.562846 6 C s
358 9.963060 13 C s 387 -9.928405 14 C s
187 6.310589 7 C pz 330 5.155641 12 C px
156 5.111146 6 C px 361 4.772045 13 C pz
Vector 349 Occ=0.000000D+00 E= 3.640276D+00
MO Center= 4.7D-01, 3.5D-02, -3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.541397 8 C s 329 -5.980016 12 C s
387 -5.051308 14 C s 155 4.094457 6 C s
358 3.815827 13 C s 184 -3.481437 7 C s
242 -2.752058 9 N s 361 2.238116 13 C pz
158 -1.961191 6 C pz 390 -1.904461 14 C pz
Vector 350 Occ=0.000000D+00 E= 3.658775D+00
MO Center= -2.3D-01, 2.2D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.589850 2 O s 358 -2.763320 13 C s
10 -2.518781 1 C s 155 2.528124 6 C s
388 2.143402 14 C px 14 -1.918302 1 C s
390 -1.822466 14 C pz 158 -1.785322 6 C pz
40 1.624725 2 O px 428 -1.491188 17 H s
Vector 351 Occ=0.000000D+00 E= 3.673835D+00
MO Center= -3.6D-01, 2.6D-01, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.583079 2 O s 358 -6.739559 13 C s
388 5.303089 14 C px 329 4.153121 12 C s
387 3.223330 14 C s 10 -2.756107 1 C s
40 2.475311 2 O px 184 2.055145 7 C s
383 -2.022805 14 C s 406 -2.024589 14 C dzz
Vector 352 Occ=0.000000D+00 E= 3.685562D+00
MO Center= -1.1D-02, 1.5D-01, -8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -9.787045 14 C s 155 9.340323 6 C s
358 4.009113 13 C s 10 -3.147774 1 C s
213 -2.853907 8 C s 359 -2.640878 13 C px
388 -2.484019 14 C px 390 -2.336332 14 C pz
158 -2.102909 6 C pz 156 2.016222 6 C px
Vector 353 Occ=0.000000D+00 E= 3.724592D+00
MO Center= 3.1D-01, 7.9D-03, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.331352 14 C s 213 -6.629609 8 C s
329 6.176445 12 C s 358 -5.540744 13 C s
155 -4.679590 6 C s 184 3.274433 7 C s
158 3.132031 6 C pz 187 -2.492899 7 C pz
216 2.386145 8 C pz 214 2.305213 8 C px
Vector 354 Occ=0.000000D+00 E= 3.745415D+00
MO Center= 2.8D-01, 2.4D-01, -9.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.718887 6 C s 213 7.928721 8 C s
387 -7.895862 14 C s 184 -7.280223 7 C s
329 -7.107362 12 C s 358 4.344021 13 C s
332 -4.181875 12 C pz 214 -3.693872 8 C px
390 -3.664589 14 C pz 354 -3.601139 13 C s
Vector 355 Occ=0.000000D+00 E= 3.774200D+00
MO Center= -3.7D-01, 1.6D-01, -9.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.860532 14 C s 329 7.581857 12 C s
155 -7.286753 6 C s 358 -7.175269 13 C s
213 -5.122751 8 C s 361 -4.004544 13 C pz
216 3.644684 8 C pz 184 3.538466 7 C s
388 3.159771 14 C px 156 -3.071760 6 C px
Vector 356 Occ=0.000000D+00 E= 3.781974D+00
MO Center= 6.7D-02, 4.2D-02, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.388481 7 C s 155 -5.195156 6 C s
387 4.036552 14 C s 39 3.756966 2 O s
478 -3.652604 22 H s 213 -3.539982 8 C s
358 -3.408418 13 C s 156 -3.243487 6 C px
468 3.199912 21 H s 383 -3.128780 14 C s
Vector 357 Occ=0.000000D+00 E= 3.801047D+00
MO Center= 6.9D-02, 7.2D-02, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.043447 3 N s 184 -1.717346 7 C s
173 1.691400 6 C dyz 199 1.504863 7 C dxy
358 1.450256 13 C s 242 1.275321 9 N s
160 1.189233 6 C px 405 1.184270 14 C dyz
97 1.127242 4 O s 329 -1.090079 12 C s
Vector 358 Occ=0.000000D+00 E= 3.813542D+00
MO Center= 1.0D+00, 5.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.836214 8 C px 185 1.621420 7 C px
39 -1.552667 2 O s 10 1.539725 1 C s
242 -1.537324 9 N s 468 -1.466035 21 H s
189 1.380081 7 C px 156 1.255178 6 C px
345 -1.261206 12 C dxz 329 1.245688 12 C s
Vector 359 Occ=0.000000D+00 E= 3.826546D+00
MO Center= -4.5D-01, 5.3D-01, -2.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -1.475287 21 H s 10 1.363336 1 C s
185 1.341348 7 C px 374 1.329160 13 C dxz
39 -1.275497 2 O s 345 -1.256598 12 C dxz
158 1.196702 6 C pz 403 1.184211 14 C dxz
14 1.102524 1 C s 171 1.079543 6 C dxz
Vector 360 Occ=0.000000D+00 E= 3.835004D+00
MO Center= 1.1D+00, 3.4D-01, -6.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.736871 7 C s 155 -4.098458 6 C s
213 -3.572076 8 C s 214 3.514756 8 C px
72 2.947583 3 N s 348 -2.084140 12 C dzz
160 1.825417 6 C px 158 -1.812372 6 C pz
359 1.740496 13 C px 387 1.610541 14 C s
Vector 361 Occ=0.000000D+00 E= 3.880920D+00
MO Center= 8.4D-01, 1.7D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.665544 6 C s 184 -2.862682 7 C s
374 -2.481491 13 C dxz 359 -2.072108 13 C px
345 1.943460 12 C dxz 401 -1.855648 14 C dxx
365 1.822121 13 C pz 213 1.709020 8 C s
394 -1.688487 14 C pz 72 -1.671740 3 N s
Vector 362 Occ=0.000000D+00 E= 3.896356D+00
MO Center= 1.6D+00, -4.2D-01, 1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 3.286988 8 C px 39 -2.755423 2 O s
185 2.757141 7 C px 332 -2.325084 12 C pz
388 -2.046742 14 C px 184 1.870354 7 C s
200 -1.869733 7 C dxz 216 -1.758408 8 C pz
232 1.757990 8 C dzz 10 1.659171 1 C s
Vector 363 Occ=0.000000D+00 E= 3.919501D+00
MO Center= -1.6D-01, 2.5D-01, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.980970 14 C dxz 468 -3.306488 21 H s
387 -3.061477 14 C s 343 2.971948 12 C dxx
388 -2.983567 14 C px 10 2.865024 1 C s
39 -2.581610 2 O s 213 -2.560125 8 C s
359 -2.554229 13 C px 377 -2.346300 13 C dzz
Vector 364 Occ=0.000000D+00 E= 3.946505D+00
MO Center= -1.0D+00, 8.0D-01, -3.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.330176 14 C s 155 -1.818739 6 C s
184 1.225350 7 C s 358 -1.180380 13 C s
101 1.137254 4 O s 72 -1.096043 3 N s
213 -1.090788 8 C s 390 1.045853 14 C pz
158 0.919820 6 C pz 156 -0.908153 6 C px
Vector 365 Occ=0.000000D+00 E= 3.967160D+00
MO Center= -6.0D-03, 2.1D-01, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.982472 6 C s 387 -15.005387 14 C s
184 -14.690714 7 C s 213 14.072719 8 C s
329 -12.490450 12 C s 358 11.685227 13 C s
187 5.791046 7 C pz 156 5.428502 6 C px
214 -5.325254 8 C px 390 -5.343548 14 C pz
Vector 366 Occ=0.000000D+00 E= 3.983067D+00
MO Center= 9.6D-01, -2.9D-01, 7.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -7.029844 14 C s 213 6.766212 8 C s
358 6.469318 13 C s 184 -6.239300 7 C s
155 5.952127 6 C s 329 -3.887450 12 C s
330 2.483080 12 C px 246 -2.418415 9 N s
187 2.128059 7 C pz 189 2.039063 7 C px
Vector 367 Occ=0.000000D+00 E= 4.002453D+00
MO Center= 3.3D-01, 2.6D-01, -7.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.129206 6 C s 387 -4.428761 14 C s
184 -3.990603 7 C s 358 3.837497 13 C s
213 3.412969 8 C s 329 -2.523941 12 C s
304 2.233311 11 O s 330 2.042263 12 C px
214 -1.912737 8 C px 403 -1.781715 14 C dxz
Vector 368 Occ=0.000000D+00 E= 4.008304D+00
MO Center= 1.0D+00, 1.0D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.912946 8 C s 184 2.886729 7 C s
358 -2.819312 13 C s 329 2.800504 12 C s
155 -1.830628 6 C s 387 1.829943 14 C s
187 -1.317520 7 C pz 174 1.127448 6 C dzz
271 1.117144 10 O s 330 -0.985947 12 C px
Vector 369 Occ=0.000000D+00 E= 4.027174D+00
MO Center= 1.0D+00, 4.8D-01, -1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.068855 13 C s 304 1.047907 11 O s
216 0.888129 8 C pz 10 0.876740 1 C s
275 -0.868430 10 O s 390 -0.818961 14 C pz
332 0.800623 12 C pz 331 -0.747405 12 C py
359 0.739256 13 C px 472 -0.731624 21 H py
Vector 370 Occ=0.000000D+00 E= 4.043774D+00
MO Center= 4.4D-01, -8.7D-02, 7.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.848081 7 C s 213 -3.178300 8 C s
155 -3.097382 6 C s 329 2.730446 12 C s
158 -2.246845 6 C pz 358 -2.115893 13 C s
216 2.102985 8 C pz 332 2.109302 12 C pz
304 2.025756 11 O s 359 1.945888 13 C px
Vector 371 Occ=0.000000D+00 E= 4.072429D+00
MO Center= 1.2D+00, 3.5D-02, 7.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -2.740339 21 H s 343 2.647874 12 C dxx
227 -2.063621 8 C dxx 246 -1.798531 9 N s
325 1.770600 12 C s 406 1.623154 14 C dzz
10 -1.568359 1 C s 189 1.546590 7 C px
200 -1.405846 7 C dxz 218 -1.403413 8 C px
Vector 372 Occ=0.000000D+00 E= 4.076121D+00
MO Center= 7.7D-01, 1.7D-01, -4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.923165 8 C s 358 8.336350 13 C s
387 -8.249384 14 C s 155 7.892672 6 C s
329 -6.283469 12 C s 184 -6.228829 7 C s
229 4.703751 8 C dxz 242 -3.870409 9 N s
246 -3.647780 9 N s 438 3.458840 18 H s
Vector 373 Occ=0.000000D+00 E= 4.092071D+00
MO Center= -1.1D-02, 1.6D-01, -7.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.055428 14 C s 158 3.248751 6 C pz
184 -2.964118 7 C s 383 -2.724821 14 C s
329 -2.581596 12 C s 185 2.406142 7 C px
438 -2.398130 18 H s 401 -2.370025 14 C dxx
358 2.333960 13 C s 242 -2.217500 9 N s
Vector 374 Occ=0.000000D+00 E= 4.119351D+00
MO Center= -1.9D-01, 5.8D-01, -1.8D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.520298 14 C s 155 -4.649396 6 C s
184 3.744462 7 C s 158 3.083472 6 C pz
390 2.591117 14 C pz 185 2.377143 7 C px
171 2.058796 6 C dxz 214 2.050939 8 C px
358 -1.808656 13 C s 218 1.578592 8 C px
Vector 375 Occ=0.000000D+00 E= 4.135646D+00
MO Center= -3.0D-01, 2.9D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.065760 7 C s 358 -2.595032 13 C s
377 2.565068 13 C dzz 246 -2.353459 9 N s
203 -2.241140 7 C dzz 478 -2.239391 22 H s
438 2.134756 18 H s 39 -2.078568 2 O s
180 -2.001647 7 C s 354 1.857417 13 C s
Vector 376 Occ=0.000000D+00 E= 4.138749D+00
MO Center= 1.3D+00, 2.1D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.936380 14 C s 329 4.607554 12 C s
155 -4.113679 6 C s 158 4.079076 6 C pz
468 3.405614 21 H s 185 3.149985 7 C px
343 -3.067736 12 C dxx 213 -2.963391 8 C s
358 -2.838747 13 C s 171 2.692981 6 C dxz
Vector 377 Occ=0.000000D+00 E= 4.151631D+00
MO Center= -1.0D+00, 7.7D-01, -3.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.255818 7 C s 329 -1.816866 12 C s
72 -1.475443 3 N s 468 -1.210816 21 H s
246 1.198590 9 N s 325 1.078198 12 C s
216 -1.039706 8 C pz 242 0.923774 9 N s
343 0.887285 12 C dxx 12 0.843172 1 C py
Vector 378 Occ=0.000000D+00 E= 4.162761D+00
MO Center= 1.3D+00, 1.3D-01, -1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.483261 12 C s 216 3.301568 8 C pz
246 -3.282541 9 N s 468 3.108716 21 H s
387 2.994177 14 C s 184 -2.937639 7 C s
325 -2.731352 12 C s 343 -2.477563 12 C dxx
242 -1.897548 9 N s 39 -1.871313 2 O s
Vector 379 Occ=0.000000D+00 E= 4.194743D+00
MO Center= 1.1D+00, 3.0D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.917994 13 C s 39 -4.275519 2 O s
388 -3.320800 14 C px 438 2.827546 18 H s
478 2.624146 22 H s 329 -2.454324 12 C s
361 2.121398 13 C pz 203 -2.089456 7 C dzz
304 -1.877284 11 O s 330 1.818912 12 C px
Vector 380 Occ=0.000000D+00 E= 4.207329D+00
MO Center= 1.1D+00, 3.1D-02, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.456850 7 C s 213 -7.479697 8 C s
329 6.934354 12 C s 155 -5.415885 6 C s
180 -4.172899 7 C s 387 3.598436 14 C s
209 3.280091 8 C s 325 -3.065047 12 C s
203 -3.042665 7 C dzz 358 -3.027191 13 C s
Vector 381 Occ=0.000000D+00 E= 4.222402D+00
MO Center= 1.3D+00, 5.4D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.445792 13 C s 329 -6.536248 12 C s
213 5.152528 8 C s 478 4.190658 22 H s
377 -3.971627 13 C dzz 354 -3.543529 13 C s
325 2.838360 12 C s 343 2.705411 12 C dxx
468 -2.300319 21 H s 10 -2.197549 1 C s
Vector 382 Occ=0.000000D+00 E= 4.242071D+00
MO Center= -5.2D-01, 4.3D-01, -1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.814392 1 C s 155 -4.312592 6 C s
39 -3.602737 2 O s 387 2.868916 14 C s
358 2.824589 13 C s 43 -2.697812 2 O s
213 2.405504 8 C s 329 -2.037749 12 C s
388 -2.019082 14 C px 209 -1.852744 8 C s
Vector 383 Occ=0.000000D+00 E= 4.279468D+00
MO Center= 1.5D+00, -1.7D-01, 9.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -8.014116 13 C s 329 7.802026 12 C s
354 4.213633 13 C s 325 -3.338856 12 C s
155 -3.159505 6 C s 383 -3.149747 14 C s
372 3.050687 13 C dxx 387 2.987707 14 C s
377 2.742737 13 C dzz 184 2.617297 7 C s
Vector 384 Occ=0.000000D+00 E= 4.299400D+00
MO Center= 8.0D-01, -5.7D-02, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.734447 7 C s 213 -3.559995 8 C s
155 -3.140006 6 C s 216 -3.112787 8 C pz
329 -2.838212 12 C s 358 2.443399 13 C s
10 -2.368382 1 C s 185 2.288329 7 C px
214 2.194835 8 C px 229 2.202977 8 C dxz
Vector 385 Occ=0.000000D+00 E= 4.311429D+00
MO Center= 4.0D-01, 1.7D-01, -7.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.615166 8 C s 329 -4.418125 12 C s
155 -3.913433 6 C s 387 3.580482 14 C s
10 -3.217648 1 C s 372 2.848895 13 C dxx
151 2.598759 6 C s 383 -2.543345 14 C s
354 2.311164 13 C s 169 2.179697 6 C dxx
Vector 386 Occ=0.000000D+00 E= 4.351484D+00
MO Center= 8.4D-01, 1.9D-01, -8.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 5.005538 13 C px 329 -4.324560 12 C s
478 4.024905 22 H s 155 3.473096 6 C s
332 3.216956 12 C pz 358 3.083247 13 C s
361 2.994043 13 C pz 330 2.799212 12 C px
387 2.715666 14 C s 390 -2.607482 14 C pz
Vector 387 Occ=0.000000D+00 E= 4.365150D+00
MO Center= -1.2D-01, 9.7D-03, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.054630 13 C s 387 -4.450060 14 C s
185 -4.270317 7 C px 332 4.210027 12 C pz
359 4.219085 13 C px 330 3.615304 12 C px
214 -3.584182 8 C px 216 3.518317 8 C pz
390 -3.412250 14 C pz 478 -3.384714 22 H s
Vector 388 Occ=0.000000D+00 E= 4.471179D+00
MO Center= 2.6D-01, 1.2D-01, -6.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.745124 8 C s 229 5.121890 8 C dxz
185 -4.868089 7 C px 214 -4.335149 8 C px
158 -3.913738 6 C pz 330 3.210776 12 C px
184 -3.167750 7 C s 359 3.022640 13 C px
198 2.923936 7 C dxx 325 2.811066 12 C s
Vector 389 Occ=0.000000D+00 E= 4.495044D+00
MO Center= -1.4D+00, 2.1D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.078932 1 C s 358 3.380229 13 C s
403 -3.259040 14 C dxz 387 -3.021779 14 C s
43 -2.369963 2 O s 155 -2.251309 6 C s
185 -2.254949 7 C px 6 -2.180422 1 C s
14 -2.146027 1 C s 216 1.907143 8 C pz
Vector 390 Occ=0.000000D+00 E= 4.504654D+00
MO Center= 2.3D+00, -1.4D-01, 6.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.614807 11 O s 242 -3.543797 9 N s
213 3.309394 8 C s 229 3.296431 8 C dxz
271 -3.045817 10 O s 345 3.057773 12 C dxz
332 -2.766017 12 C pz 214 2.091126 8 C px
448 1.642599 19 H s 359 -1.599083 13 C px
Vector 391 Occ=0.000000D+00 E= 4.539397D+00
MO Center= -1.0D+00, 9.5D-02, -7.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.041910 6 C pz 185 6.980139 7 C px
390 5.918576 14 C pz 359 -5.761747 13 C px
216 -5.148316 8 C pz 332 -5.093678 12 C pz
388 -5.081207 14 C px 214 4.386045 8 C px
10 4.112753 1 C s 156 3.134808 6 C px
Vector 392 Occ=0.000000D+00 E= 4.626543D+00
MO Center= -1.7D-01, 1.7D-01, -8.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.576017 14 C s 403 7.658777 14 C dxz
171 7.040303 6 C dxz 155 -6.234452 6 C s
229 -6.098507 8 C dxz 198 -5.898571 7 C dxx
372 5.898979 13 C dxx 213 -5.658437 8 C s
354 5.244967 13 C s 325 -4.939734 12 C s
Vector 393 Occ=0.000000D+00 E= 4.705586D+00
MO Center= 5.5D-01, 2.2D-02, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 4.914807 21 H s 438 -4.045010 18 H s
184 3.465865 7 C s 345 3.396184 12 C dxz
343 -3.171986 12 C dxx 203 2.661969 7 C dzz
202 -2.225371 7 C dyz 329 -2.232246 12 C s
358 -2.170828 13 C s 474 -1.942792 21 H px
Vector 394 Occ=0.000000D+00 E= 4.776239D+00
MO Center= -1.4D+00, -1.7D-01, 1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.503908 3 N s 358 3.172311 13 C s
478 -3.159514 22 H s 184 -2.471393 7 C s
377 2.245286 13 C dzz 169 -1.890252 6 C dxx
345 1.861194 12 C dxz 376 -1.808939 13 C dyz
374 -1.695532 13 C dxz 468 1.661593 21 H s
Vector 395 Occ=0.000000D+00 E= 4.808083D+00
MO Center= 4.3D-01, -1.6D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.490632 7 C s 358 -6.149453 13 C s
329 4.738603 12 C s 155 -4.537441 6 C s
214 3.924448 8 C px 438 -3.933218 18 H s
388 3.792368 14 C px 156 -3.656196 6 C px
229 -3.509766 8 C dxz 203 3.398581 7 C dzz
Vector 396 Occ=0.000000D+00 E= 4.880805D+00
MO Center= -7.3D-01, -6.5D-02, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.305105 14 C s 68 -3.896455 3 N s
184 2.654576 7 C s 213 -2.664995 8 C s
478 -2.412746 22 H s 377 2.182162 13 C dzz
156 -2.044434 6 C px 358 -1.950282 13 C s
383 -1.927834 14 C s 468 1.901241 21 H s
Vector 397 Occ=0.000000D+00 E= 4.925583D+00
MO Center= 4.4D-01, -3.1D-01, 8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.382760 7 C s 213 -3.190787 8 C s
185 2.257953 7 C px 358 -2.047604 13 C s
156 -1.908327 6 C px 68 -1.832865 3 N s
387 1.767425 14 C s 246 1.730261 9 N s
158 1.721001 6 C pz 388 1.708996 14 C px
Vector 398 Occ=0.000000D+00 E= 4.941726D+00
MO Center= -1.9D+00, -3.3D-01, 6.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.126261 7 C s 158 -4.504662 6 C pz
387 -3.881115 14 C s 156 -2.705960 6 C px
388 2.598988 14 C px 185 -2.335492 7 C px
358 -2.213917 13 C s 390 -2.160686 14 C pz
187 -1.997626 7 C pz 213 -1.962055 8 C s
Vector 399 Occ=0.000000D+00 E= 4.976076D+00
MO Center= 2.1D-01, -6.3D-02, -5.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 3.448785 6 C dxz 229 -3.465276 8 C dxz
329 3.238421 12 C s 403 2.981101 14 C dxz
184 2.768568 7 C s 372 2.593880 13 C dxx
198 -2.552207 7 C dxx 387 2.382196 14 C s
345 -2.325181 12 C dxz 383 -2.297774 14 C s
Vector 400 Occ=0.000000D+00 E= 5.028170D+00
MO Center= -1.3D+00, 8.8D-01, -3.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.374543 1 C py 19 1.208929 1 C dxy
408 0.872016 15 H s 418 -0.855494 16 H s
422 0.804651 16 H py 22 -0.660574 1 C dyz
412 0.613089 15 H py 419 0.566153 16 H s
409 -0.561638 15 H s 413 0.477056 15 H pz
Vector 401 Occ=0.000000D+00 E= 5.039589D+00
MO Center= -2.2D+00, -2.3D-01, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.147044 4 O s 130 -1.865269 5 O s
74 -1.546344 3 N py 83 -1.235575 3 N dxy
75 1.169546 3 N pz 387 1.052219 14 C s
246 1.036448 9 N s 219 -0.843881 8 C py
86 0.767249 3 N dyz 77 0.744347 3 N dxy
Vector 402 Occ=0.000000D+00 E= 5.068147D+00
MO Center= 2.2D+00, -3.7D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.814516 9 N s 184 -2.259972 7 C s
155 2.243726 6 C s 358 2.250663 13 C s
229 1.875760 8 C dxz 329 -1.616522 12 C s
388 -1.613022 14 C px 156 1.566590 6 C px
387 -1.513793 14 C s 304 -1.478895 11 O s
Vector 403 Occ=0.000000D+00 E= 5.090669D+00
MO Center= -2.0D+00, 1.3D-01, -5.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.961602 5 O s 161 -1.754954 6 C py
75 -1.657499 3 N pz 184 1.605233 7 C s
101 -1.526043 4 O s 74 1.433386 3 N py
393 1.406533 14 C py 158 -1.114310 6 C pz
37 -1.014161 2 O py 155 -0.920241 6 C s
Vector 404 Occ=0.000000D+00 E= 5.101332D+00
MO Center= -1.5D+00, 7.4D-01, -2.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 1.636661 14 C px 359 1.572003 13 C px
7 -1.422464 1 C px 39 1.295279 2 O s
428 -1.176435 17 H s 15 1.145431 1 C px
332 1.066901 12 C pz 158 -1.012212 6 C pz
185 -0.946214 7 C px 216 0.927172 8 C pz
Vector 405 Occ=0.000000D+00 E= 5.111163D+00
MO Center= -1.2D+00, -7.1D-01, 7.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -2.748737 14 C s 213 2.685907 8 C s
358 2.462612 13 C s 160 -2.278384 6 C px
72 -2.140724 3 N s 155 1.896739 6 C s
184 -1.644698 7 C s 392 1.564385 14 C px
388 -1.539987 14 C px 246 -1.469328 9 N s
Vector 406 Occ=0.000000D+00 E= 5.120564D+00
MO Center= -2.5D-01, -2.3D-01, 5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.266340 3 N s 358 1.796631 13 C s
160 1.763150 6 C px 158 1.685105 6 C pz
68 -1.548634 3 N s 14 -1.289291 1 C s
394 -1.266557 14 C pz 101 -1.199192 4 O s
334 1.187500 12 C px 185 1.173633 7 C px
Vector 407 Occ=0.000000D+00 E= 5.137819D+00
MO Center= -1.9D+00, 2.2D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.075785 3 N s 160 1.603328 6 C px
130 -1.582978 5 O s 68 -1.370639 3 N s
171 -1.369118 6 C dxz 10 -1.225877 1 C s
14 -1.222719 1 C s 156 -1.201700 6 C px
403 -1.108627 14 C dxz 392 -0.976051 14 C px
Vector 408 Occ=0.000000D+00 E= 5.149979D+00
MO Center= 1.9D+00, -2.2D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 -1.217970 18 H s 183 1.197543 7 C pz
214 -1.201498 8 C px 216 1.147090 8 C pz
101 1.059329 4 O s 185 -0.989065 7 C px
212 0.877619 8 C pz 300 0.876870 11 O s
198 -0.860515 7 C dxx 210 -0.809614 8 C px
Vector 409 Occ=0.000000D+00 E= 5.169597D+00
MO Center= -5.3D-01, -2.0D-01, 3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.434540 6 C px 171 2.857943 6 C dxz
184 -2.752941 7 C s 72 -2.613152 3 N s
358 2.386993 13 C s 438 -2.272831 18 H s
68 2.219533 3 N s 388 -1.894033 14 C px
69 1.835692 3 N px 39 -1.760448 2 O s
Vector 410 Occ=0.000000D+00 E= 5.197648D+00
MO Center= 5.9D-02, -9.0D-02, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.884796 3 N s 72 -2.661361 3 N s
214 2.554003 8 C px 184 1.775207 7 C s
242 -1.599508 9 N s 158 -1.579985 6 C pz
330 -1.518111 12 C px 169 -1.473673 6 C dxx
130 1.450512 5 O s 243 1.418724 9 N px
Vector 411 Occ=0.000000D+00 E= 5.238723D+00
MO Center= 2.3D+00, -3.9D-01, 8.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.283246 13 C s 271 2.148580 10 O s
329 2.055868 12 C s 184 1.945065 7 C s
242 -1.844821 9 N s 257 -1.677015 9 N dxy
189 1.609453 7 C px 160 -1.428907 6 C px
304 1.401088 11 O s 155 -1.349429 6 C s
Vector 412 Occ=0.000000D+00 E= 5.249136D+00
MO Center= 2.4D+00, -4.2D-01, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -2.006311 8 C dxz 184 1.980206 7 C s
275 1.648867 10 O s 300 1.466375 11 O s
155 -1.431974 6 C s 343 1.350961 12 C dxx
468 -1.272389 21 H s 214 1.260562 8 C px
438 -1.146945 18 H s 203 1.093572 7 C dzz
Vector 413 Occ=0.000000D+00 E= 5.266993D+00
MO Center= 1.9D+00, -4.6D-01, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 3.631022 8 C dxz 242 -3.254700 9 N s
184 3.235190 7 C s 227 2.720156 8 C dxx
214 2.696582 8 C px 258 -2.534105 9 N dxz
203 -2.517552 7 C dzz 343 -2.380023 12 C dxx
468 2.345980 21 H s 438 2.290115 18 H s
Vector 414 Occ=0.000000D+00 E= 5.301836D+00
MO Center= -9.1D-01, -2.3D-02, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.640542 3 N s 155 4.505134 6 C s
184 -4.398844 7 C s 387 -3.575742 14 C s
156 3.238294 6 C px 174 -3.166162 6 C dzz
72 -2.971585 3 N s 229 2.930358 8 C dxz
388 -2.842043 14 C px 151 -2.620191 6 C s
Vector 415 Occ=0.000000D+00 E= 5.329832D+00
MO Center= 2.0D+00, -7.1D-02, 4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.899906 12 C s 246 -2.787771 9 N s
216 2.579313 8 C pz 358 -2.258155 13 C s
185 -2.125554 7 C px 343 -2.093964 12 C dxx
158 -1.923740 6 C pz 304 1.933348 11 O s
355 1.658814 13 C px 328 1.622986 12 C pz
Vector 416 Occ=0.000000D+00 E= 5.350019D+00
MO Center= 1.2D+00, -1.5D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.755448 12 C s 242 -2.835899 9 N s
200 -2.426568 7 C dxz 358 -2.420314 13 C s
181 2.403198 7 C px 232 2.375393 8 C dzz
325 -2.200146 12 C s 328 -2.173284 12 C pz
246 -2.072614 9 N s 212 -1.971663 8 C pz
Vector 417 Occ=0.000000D+00 E= 5.422918D+00
MO Center= 1.5D+00, -3.4D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.624222 9 N s 68 -3.522715 3 N s
214 -2.895841 8 C px 329 -2.855607 12 C s
216 -2.587448 8 C pz 209 -2.532065 8 C s
229 2.310800 8 C dxz 238 -2.097854 9 N s
181 1.941986 7 C px 184 -1.811783 7 C s
Vector 418 Occ=0.000000D+00 E= 5.467592D+00
MO Center= -2.1D+00, -1.9D-01, 6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.835882 9 N s 171 -2.366467 6 C dxz
387 1.999723 14 C s 83 1.741655 3 N dxy
184 -1.740840 7 C s 403 -1.692063 14 C dxz
180 1.665874 7 C s 86 -1.612940 3 N dyz
170 1.565238 6 C dxy 82 -1.556870 3 N dxx
Vector 419 Occ=0.000000D+00 E= 5.493907D+00
MO Center= -2.2D+00, -5.2D-01, 8.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.244688 3 N s 387 -3.838074 14 C s
156 3.737413 6 C px 155 3.075601 6 C s
184 -2.839747 7 C s 69 2.650108 3 N px
151 -2.599888 6 C s 84 -2.473314 3 N dxz
388 -2.181123 14 C px 358 1.994768 13 C s
Vector 420 Occ=0.000000D+00 E= 5.655912D+00
MO Center= -2.9D-01, 2.1D-01, -7.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.823805 6 C s 390 -3.019666 14 C pz
171 -2.677387 6 C dxz 242 2.625457 9 N s
403 -2.528255 14 C dxz 359 2.179499 13 C px
158 -2.031202 6 C pz 358 2.013750 13 C s
329 -1.969174 12 C s 184 -1.740250 7 C s
Vector 421 Occ=0.000000D+00 E= 5.667943D+00
MO Center= 1.3D+00, -4.5D-02, 5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.816818 7 C s 242 3.407515 9 N s
155 -3.015446 6 C s 390 2.321435 14 C pz
213 -2.256511 8 C s 403 2.252207 14 C dxz
229 -2.236480 8 C dxz 171 2.046827 6 C dxz
158 1.867679 6 C pz 359 -1.843267 13 C px
Vector 422 Occ=0.000000D+00 E= 5.777863D+00
MO Center= 3.0D+00, -3.3D-02, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.157620 9 N s 268 -1.420715 10 O px
243 -1.351529 9 N px 209 -1.329381 8 C s
232 -1.301312 8 C dzz 229 1.275420 8 C dxz
259 -1.154150 9 N dyy 214 -1.130579 8 C px
218 -1.092203 8 C px 184 -1.081384 7 C s
Vector 423 Occ=0.000000D+00 E= 6.006398D+00
MO Center= 3.2D+00, 1.8D-01, 1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.003667 12 C s 184 -1.972293 7 C s
216 1.846719 8 C pz 269 -1.657693 10 O py
214 -1.559437 8 C px 448 1.418284 19 H s
213 -1.319826 8 C s 246 1.295563 9 N s
304 -1.175933 11 O s 245 -1.095525 9 N pz
Vector 424 Occ=0.000000D+00 E= 6.111343D+00
MO Center= 6.4D-02, 1.0D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.792492 6 C s 358 4.559731 13 C s
403 -3.523265 14 C dxz 184 -3.445286 7 C s
329 -3.403342 12 C s 388 -3.105035 14 C px
387 -3.034502 14 C s 156 2.921969 6 C px
213 2.530556 8 C s 361 1.963077 13 C pz
Vector 425 Occ=0.000000D+00 E= 6.119928D+00
MO Center= 1.0D+00, -1.5D-02, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.451923 7 C s 155 -3.812601 6 C s
358 -3.330601 13 C s 403 2.803130 14 C dxz
388 2.540485 14 C px 156 -2.387922 6 C px
242 -1.950449 9 N s 329 1.955129 12 C s
213 -1.912042 8 C s 387 1.690478 14 C s
Vector 426 Occ=0.000000D+00 E= 6.334514D+00
MO Center= -2.5D+00, -4.3D-01, 8.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.419284 3 N s 64 -1.964739 3 N s
85 -1.567048 3 N dyy 184 1.570839 7 C s
358 -1.569723 13 C s 155 -1.368446 6 C s
329 1.251418 12 C s 124 1.201404 5 O py
213 -1.204674 8 C s 72 -1.189794 3 N s
Vector 427 Occ=0.000000D+00 E= 6.470276D+00
MO Center= -2.6D+00, -3.4D-01, 8.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.114547 3 N py 83 -1.472508 3 N dxy
101 -1.463945 4 O s 130 1.428514 5 O s
70 1.412546 3 N py 112 1.406298 4 O dxy
144 -1.374881 5 O dyz 67 -1.226571 3 N pz
124 1.172257 5 O py 97 -1.164730 4 O s
Vector 428 Occ=0.000000D+00 E= 6.794611D+00
MO Center= -2.6D+00, -5.8D-01, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.648266 7 C s 213 -1.601918 8 C s
387 1.147639 14 C s 136 -1.117759 5 O dxz
68 -1.080374 3 N s 185 1.014505 7 C px
156 -0.937499 6 C px 158 0.931036 6 C pz
358 -0.904941 13 C s 214 0.871627 8 C px
Vector 429 Occ=0.000000D+00 E= 6.835814D+00
MO Center= -2.7D+00, -2.6D-01, 8.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.525389 14 C s 10 1.509911 1 C s
158 1.429131 6 C pz 185 1.038135 7 C px
184 -0.941172 7 C s 136 -0.936477 5 O dxz
106 -0.859972 4 O dxy 46 0.824623 2 O pz
135 -0.810344 5 O dxy 43 -0.759811 2 O s
Vector 430 Occ=0.000000D+00 E= 6.866762D+00
MO Center= -2.9D+00, 2.6D-01, 5.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.531204 7 C s 72 -1.622002 3 N s
107 -1.387334 4 O dxz 156 -1.278489 6 C px
70 -1.132910 3 N py 109 -1.110927 4 O dyz
213 -1.067462 8 C s 126 -1.014294 5 O s
187 -0.926950 7 C pz 113 0.858438 4 O dxz
Vector 431 Occ=0.000000D+00 E= 6.874436D+00
MO Center= -2.3D+00, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.611822 3 N s 213 -1.571923 8 C s
68 1.502612 3 N s 214 1.507321 8 C px
156 1.197359 6 C px 387 -1.152026 14 C s
184 1.046788 7 C s 69 0.994279 3 N px
158 -0.953797 6 C pz 134 -0.899135 5 O dxx
Vector 432 Occ=0.000000D+00 E= 6.889640D+00
MO Center= 2.8D+00, -1.1D-02, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.381270 7 C s 283 -1.212941 10 O dyz
156 -0.891363 6 C px 155 -0.718058 6 C s
289 0.712479 10 O dyz 308 -0.651639 11 O dxx
160 -0.593095 6 C px 187 -0.587401 7 C pz
311 0.575870 11 O dyy 189 0.523613 7 C px
Vector 433 Occ=0.000000D+00 E= 6.942028D+00
MO Center= 2.8D+00, -5.6D-02, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.757849 9 N s 246 1.169990 9 N s
283 1.144064 10 O dyz 155 -1.033640 6 C s
213 -1.003803 8 C s 387 0.870841 14 C s
156 -0.782389 6 C px 289 -0.750569 10 O dyz
308 -0.714378 11 O dxx 311 0.699159 11 O dyy
Vector 434 Occ=0.000000D+00 E= 6.990228D+00
MO Center= -2.6D+00, -3.3D-01, 8.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.115840 1 C s 213 1.096685 8 C s
107 -1.003868 4 O dxz 171 -0.824613 6 C dxz
358 0.798488 13 C s 185 -0.767777 7 C px
113 0.717950 4 O dxz 184 -0.705269 7 C s
139 -0.695542 5 O dzz 403 -0.658185 14 C dxz
Vector 435 Occ=0.000000D+00 E= 7.005098D+00
MO Center= 2.1D+00, -8.3D-02, 1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.216059 11 O dyz 155 0.944318 6 C s
281 -0.911844 10 O dxz 318 -0.824140 11 O dyz
185 0.783160 7 C px 214 0.742791 8 C px
242 -0.679463 9 N s 309 -0.610733 11 O dxy
48 0.581985 2 O dxy 310 0.577099 11 O dxz
Vector 436 Occ=0.000000D+00 E= 7.016031D+00
MO Center= -1.4D+00, 2.4D-01, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.595094 2 O dxy 54 -1.085098 2 O dxy
158 -0.871650 6 C pz 387 -0.819153 14 C s
185 -0.805363 7 C px 189 -0.562115 7 C px
25 0.530911 1 C dxy 160 0.491519 6 C px
41 -0.485232 2 O py 390 -0.475951 14 C pz
Vector 437 Occ=0.000000D+00 E= 7.035404D+00
MO Center= -2.6D+00, -3.8D-01, 7.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.996495 14 C s 158 2.749459 6 C pz
184 -2.475555 7 C s 390 1.586073 14 C pz
185 1.197766 7 C px 156 1.029274 6 C px
388 -0.904184 14 C px 71 -0.874861 3 N pz
157 -0.866417 6 C py 109 0.754665 4 O dyz
Vector 438 Occ=0.000000D+00 E= 7.054969D+00
MO Center= 2.9D+00, 2.6D-02, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.211222 10 O dxz 245 -1.031442 9 N pz
310 1.030135 11 O dxz 287 -0.902343 10 O dxz
316 -0.873971 11 O dxz 246 -0.815610 9 N s
343 -0.743325 12 C dxx 213 0.698300 8 C s
283 0.659458 10 O dyz 468 0.660380 21 H s
Vector 439 Occ=0.000000D+00 E= 7.068058D+00
MO Center= 2.3D+00, 1.2D-01, 1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.245079 7 C s 213 -1.016038 8 C s
310 -0.800590 11 O dxz 279 0.745653 10 O dxx
185 0.641837 7 C px 216 -0.612670 8 C pz
271 -0.609293 10 O s 280 -0.608981 10 O dxy
51 0.571047 2 O dyz 316 0.529358 11 O dxz
Vector 440 Occ=0.000000D+00 E= 7.071979D+00
MO Center= -1.1D+00, 4.0D-01, -1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.475936 2 O dyz 57 -1.082858 2 O dyz
158 -0.822058 6 C pz 387 -0.785283 14 C s
402 -0.675442 14 C dxy 48 0.642824 2 O dxy
213 0.595033 8 C s 185 -0.537441 7 C px
72 0.492412 3 N s 54 -0.479130 2 O dxy
Vector 441 Occ=0.000000D+00 E= 7.103632D+00
MO Center= -2.4D+00, -3.8D-01, 9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.643300 7 C s 158 -2.224807 6 C pz
387 -1.786106 14 C s 156 -1.092681 6 C px
390 -1.013779 14 C pz 185 -0.998212 7 C px
10 -0.885803 1 C s 135 -0.839354 5 O dxy
70 0.818573 3 N py 358 -0.799921 13 C s
Vector 442 Occ=0.000000D+00 E= 7.115317D+00
MO Center= 2.7D+00, -5.3D-02, 1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.199648 11 O s 246 1.170154 9 N s
218 -1.056331 8 C px 309 0.985736 11 O dxy
387 0.969309 14 C s 458 -0.851281 20 H s
315 -0.795689 11 O dxy 229 -0.778738 8 C dxz
39 -0.774435 2 O s 158 0.737544 6 C pz
Vector 443 Occ=0.000000D+00 E= 7.206197D+00
MO Center= -2.6D+00, -3.4D-01, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.931120 3 N s 69 1.729746 3 N px
156 1.591534 6 C px 39 1.224321 2 O s
135 1.035167 5 O dxy 72 0.983034 3 N s
141 -0.964131 5 O dxy 10 -0.831266 1 C s
136 -0.832527 5 O dxz 158 -0.817555 6 C pz
Vector 444 Occ=0.000000D+00 E= 7.236780D+00
MO Center= 3.1D+00, 7.8D-02, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.688790 10 O s 300 -3.098231 11 O s
184 1.649319 7 C s 448 -1.520217 19 H s
272 -1.381219 10 O px 458 1.245908 20 H s
155 -1.119065 6 C s 243 -1.058176 9 N px
290 -0.930951 10 O dzz 213 -0.891221 8 C s
Vector 445 Occ=0.000000D+00 E= 7.246442D+00
MO Center= -1.9D+00, 3.8D-01, -1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.931472 2 O s 155 -3.970405 6 C s
406 -2.845364 14 C dzz 184 2.660718 7 C s
358 -2.500122 13 C s 383 -2.386250 14 C s
151 2.344806 6 C s 329 2.291396 12 C s
40 2.179865 2 O px 372 1.900067 13 C dxx
Vector 446 Occ=0.000000D+00 E= 7.301955D+00
MO Center= 2.7D+00, -1.5D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.299114 9 N s 300 -4.194290 11 O s
271 -3.107625 10 O s 216 -1.888230 8 C pz
244 1.410342 9 N py 229 -1.356311 8 C dxz
243 -1.268594 9 N px 214 -1.200376 8 C px
272 1.151103 10 O px 329 -1.147290 12 C s
Vector 447 Occ=0.000000D+00 E= 7.439051D+00
MO Center= -2.5D+00, -7.6D-01, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.288410 5 O s 72 3.163407 3 N s
156 2.341280 6 C px 388 -1.916023 14 C px
69 1.751148 3 N px 97 1.744136 4 O s
128 1.718455 5 O py 184 -1.575338 7 C s
64 -1.557813 3 N s 144 -1.555354 5 O dyz
Vector 448 Occ=0.000000D+00 E= 7.442919D+00
MO Center= -2.8D+00, 5.4D-04, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.757916 4 O s 126 -2.516097 5 O s
70 -2.369008 3 N py 69 1.957987 3 N px
98 1.561980 4 O px 106 1.379800 4 O dxy
99 -1.256025 4 O py 72 1.194841 3 N s
71 1.103786 3 N pz 39 -1.097088 2 O s
Vector 449 Occ=0.000000D+00 E= 7.494435D+00
MO Center= 3.5D+00, 3.0D-01, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
448 -1.849610 19 H s 273 1.794887 10 O py
286 -1.569342 10 O dxy 280 1.517408 10 O dxy
242 1.309575 9 N s 184 -1.146076 7 C s
455 0.851686 19 H py 214 -0.828753 8 C px
289 0.713418 10 O dyz 283 -0.704200 10 O dyz
Vector 450 Occ=0.000000D+00 E= 7.513935D+00
MO Center= 2.4D+00, -3.4D-01, 2.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.158052 9 N s 246 2.737667 9 N s
304 -1.908741 11 O s 458 -1.895861 20 H s
303 1.678552 11 O pz 316 1.114097 11 O dxz
216 -1.077412 8 C pz 310 -1.036335 11 O dxz
329 -1.023160 12 C s 302 -1.017377 11 O py
Vector 451 Occ=0.000000D+00 E= 7.548892D+00
MO Center= -1.8D+00, 3.9D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.373233 2 O s 387 3.608259 14 C s
358 -3.585537 13 C s 155 -2.768505 6 C s
401 -2.768990 14 C dxx 156 -2.675490 6 C px
184 2.408833 7 C s 354 2.166545 13 C s
388 2.114112 14 C px 390 2.107875 14 C pz
Vector 452 Occ=0.000000D+00 E= 7.593653D+00
MO Center= -1.9D+00, 4.5D-01, -1.9D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.341032 13 C s 388 -4.028158 14 C px
403 2.914248 14 C dxz 39 -2.721888 2 O s
42 -2.544791 2 O pz 387 -2.469691 14 C s
155 2.213988 6 C s 329 -2.074820 12 C s
156 2.019935 6 C px 184 -1.996971 7 C s
Vector 453 Occ=0.000000D+00 E= 8.637186D+00
MO Center= 3.9D-01, 4.6D-02, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.496722 7 C s 325 3.322277 12 C s
213 3.218090 8 C s 354 3.106441 13 C s
387 3.017406 14 C s 383 2.758405 14 C s
246 -2.622460 9 N s 151 2.466062 6 C s
155 2.227680 6 C s 358 2.174345 13 C s
Vector 454 Occ=0.000000D+00 E= 8.747341D+00
MO Center= 3.4D-01, 3.3D-02, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.835963 6 C s 354 -3.778826 13 C s
180 3.691221 7 C s 325 -3.135510 12 C s
151 3.019223 6 C s 72 -2.699382 3 N s
329 -2.667826 12 C s 358 -2.349824 13 C s
184 1.972782 7 C s 195 -1.658952 7 C dyy
Vector 455 Occ=0.000000D+00 E= 8.758610D+00
MO Center= 3.2D-01, 5.6D-02, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.336262 14 C s 213 4.157159 8 C s
383 -3.731123 14 C s 209 3.408421 8 C s
325 2.694539 12 C s 246 -2.475361 9 N s
151 -2.282298 6 C s 401 1.999694 14 C dxx
398 1.972018 14 C dyy 180 1.958862 7 C s
Vector 456 Occ=0.000000D+00 E= 8.857826D+00
MO Center= -1.7D+00, 8.4D-01, -3.3D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.883559 1 C s 6 5.323405 1 C s
24 -3.357550 1 C dxx 27 -3.277325 1 C dyy
23 -3.217945 1 C dzz 18 -3.200978 1 C dxx
21 -3.211645 1 C dyy 29 -3.138907 1 C dzz
43 -2.216292 2 O s 387 1.911583 14 C s
Vector 457 Occ=0.000000D+00 E= 8.965480D+00
MO Center= 3.2D-01, 4.1D-02, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.378494 14 C s 213 6.115326 8 C s
155 -4.052534 6 C s 358 -3.582204 13 C s
209 3.368696 8 C s 383 2.890948 14 C s
246 -2.728523 9 N s 401 -2.241418 14 C dxx
329 -2.169904 12 C s 184 -2.122009 7 C s
Vector 458 Occ=0.000000D+00 E= 8.983534D+00
MO Center= 4.0D-01, 3.6D-02, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.288177 6 C s 329 5.108371 12 C s
184 -4.970423 7 C s 358 -4.894123 13 C s
325 2.889451 12 C s 180 -2.814944 7 C s
151 2.787018 6 C s 354 -2.700671 13 C s
343 -1.835804 12 C dxx 377 1.821091 13 C dzz
Vector 459 Occ=0.000000D+00 E= 9.101975D+00
MO Center= 4.5D-01, 7.4D-03, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.168458 7 C s 213 8.147190 8 C s
155 7.828691 6 C s 358 7.592596 13 C s
387 -7.589282 14 C s 329 -7.443097 12 C s
180 -2.177048 7 C s 209 2.045828 8 C s
325 -1.984514 12 C s 354 1.945453 13 C s
Vector 460 Occ=0.000000D+00 E= 1.276119D+01
MO Center= -2.2D+00, -3.5D-01, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.234990 3 N s 64 6.818112 3 N s
76 -3.237311 3 N dxx 79 -3.233822 3 N dyy
81 -3.233192 3 N dzz 87 -2.700036 3 N dzz
82 -2.667480 3 N dxx 85 -2.633738 3 N dyy
60 -1.860402 3 N s 72 -1.256284 3 N s
Vector 461 Occ=0.000000D+00 E= 1.286502D+01
MO Center= 2.6D+00, -5.3D-01, 1.3D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.645545 9 N s 238 6.525419 9 N s
250 -3.230464 9 N dxx 253 -3.237639 9 N dyy
255 -3.222883 9 N dzz 259 -2.819497 9 N dyy
261 -2.818278 9 N dzz 256 -2.764308 9 N dxx
246 -1.909734 9 N s 234 -1.857842 9 N s
Vector 462 Occ=0.000000D+00 E= 1.783645D+01
MO Center= -2.6D+00, -4.7D-01, 9.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.649440 3 N s 122 5.507962 5 O s
126 5.152611 5 O s 93 5.091908 4 O s
97 4.787869 4 O s 130 -3.921413 5 O s
101 -3.799183 4 O s 134 -2.405493 5 O dxx
137 -2.415475 5 O dyy 139 -2.409313 5 O dzz
Vector 463 Occ=0.000000D+00 E= 1.786480D+01
MO Center= 2.7D+00, -1.6D-01, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.926524 9 N s 296 6.203035 11 O s
300 5.712587 11 O s 304 -5.245290 11 O s
271 4.389937 10 O s 267 4.303143 10 O s
275 -4.179430 10 O s 308 -2.713293 11 O dxx
311 -2.708718 11 O dyy 313 -2.715390 11 O dzz
Vector 464 Occ=0.000000D+00 E= 1.792536D+01
MO Center= 3.1D+00, 1.0D-01, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.161019 10 O s 271 5.830344 10 O s
275 -5.516782 10 O s 296 -4.328500 11 O s
300 -3.979326 11 O s 304 3.655293 11 O s
279 -2.715907 10 O dxx 284 -2.720479 10 O dzz
282 -2.703773 10 O dyy 285 -2.333362 10 O dxx
Vector 465 Occ=0.000000D+00 E= 1.797727D+01
MO Center= -1.9D+00, 3.7D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.577806 2 O s 35 7.080742 2 O s
358 -4.003725 13 C s 387 3.414420 14 C s
155 -3.312883 6 C s 47 -3.257212 2 O dxx
50 -3.232081 2 O dyy 52 -3.215076 2 O dzz
388 3.204258 14 C px 184 3.068870 7 C s
Vector 466 Occ=0.000000D+00 E= 1.806068D+01
MO Center= -2.7D+00, -2.8D-01, 7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.160003 4 O s 130 -6.292784 5 O s
97 -6.049737 4 O s 93 -5.436637 4 O s
126 5.434905 5 O s 122 4.834512 5 O s
74 -4.088551 3 N py 75 2.487155 3 N pz
105 2.441319 4 O dxx 108 2.437918 4 O dyy
Vector 467 Occ=0.000000D+00 E= 3.520265D+01
MO Center= 3.3D-01, 1.5D-01, -7.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.379574 1 C s 358 4.734941 13 C s
180 3.352666 7 C s 354 3.268256 13 C s
213 3.188763 8 C s 325 3.009608 12 C s
246 -2.812810 9 N s 155 2.784151 6 C s
350 -2.554483 13 C s 43 -2.393699 2 O s
Vector 468 Occ=0.000000D+00 E= 3.553392D+01
MO Center= -1.4D+00, 7.7D-01, -3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.243966 1 C s 6 4.543638 1 C s
2 -4.324050 1 C s 24 -3.356177 1 C dxx
27 -3.212624 1 C dyy 29 -3.154936 1 C dzz
18 -2.652728 1 C dxx 21 -2.665621 1 C dyy
23 -2.636955 1 C dzz 1 2.420194 1 C s
Vector 469 Occ=0.000000D+00 E= 3.602654D+01
MO Center= 1.0D+00, 9.2D-02, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.698126 12 C s 184 -4.623024 7 C s
358 -4.609723 13 C s 325 4.230414 12 C s
155 3.745432 6 C s 321 -3.510466 12 C s
343 -2.844440 12 C dxx 348 -2.434161 12 C dzz
346 -2.301513 12 C dyy 180 -2.245010 7 C s
Vector 470 Occ=0.000000D+00 E= 3.615857D+01
MO Center= 4.2D-01, 1.3D-01, -6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.366205 8 C s 358 -4.577066 13 C s
387 4.024002 14 C s 354 -3.262704 13 C s
155 2.985028 6 C s 246 -2.555266 9 N s
350 2.540094 13 C s 151 2.487575 6 C s
209 2.468632 8 C s 383 2.286953 14 C s
Vector 471 Occ=0.000000D+00 E= 3.628935D+01
MO Center= -2.7D-01, 1.2D-02, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.515744 14 C s 155 -6.018425 6 C s
180 -3.538754 7 C s 213 3.202327 8 C s
401 -3.103883 14 C dxx 383 3.019452 14 C s
379 -2.974216 14 C s 354 2.724111 13 C s
176 2.332106 7 C s 406 -2.286867 14 C dzz
Vector 472 Occ=0.000000D+00 E= 3.648743D+01
MO Center= 3.3D-01, -8.2D-02, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.489258 8 C s 209 4.132899 8 C s
155 -3.569402 6 C s 151 -3.535625 6 C s
205 -3.125236 8 C s 383 -3.077440 14 C s
246 -2.949587 9 N s 147 2.518619 6 C s
232 -2.277890 8 C dzz 242 2.243044 9 N s
Vector 473 Occ=0.000000D+00 E= 3.685581D+01
MO Center= 1.7D-01, -1.3D-02, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.204414 6 C s 184 -5.063686 7 C s
387 -4.864213 14 C s 213 4.715139 8 C s
358 3.719433 13 C s 180 -3.371626 7 C s
329 -3.245434 12 C s 151 3.023193 6 C s
383 -3.011803 14 C s 354 2.943555 13 C s
Vector 474 Occ=0.000000D+00 E= 5.102114D+01
MO Center= 1.9D+00, -5.1D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.333520 9 N s 238 4.479000 9 N s
234 -4.120039 9 N s 68 -3.297216 3 N s
261 -2.825409 9 N dzz 259 -2.800688 9 N dyy
256 -2.764534 9 N dxx 233 2.430829 9 N s
250 -2.407137 9 N dxx 253 -2.418976 9 N dyy
Vector 475 Occ=0.000000D+00 E= 5.129593D+01
MO Center= -1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.486477 3 N s 64 5.136578 3 N s
242 4.220322 9 N s 60 -4.150706 3 N s
82 -2.551116 3 N dxx 87 -2.556107 3 N dzz
59 2.437834 3 N s 76 -2.426774 3 N dxx
79 -2.437168 3 N dyy 81 -2.437027 3 N dzz
Vector 476 Occ=0.000000D+00 E= 6.754598D+01
MO Center= -2.6D+00, -5.2D-01, 1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.621601 3 N s 126 5.308455 5 O s
97 4.678765 4 O s 130 -4.482578 5 O s
101 -3.967109 4 O s 122 3.881710 5 O s
93 3.427042 4 O s 118 -3.253602 5 O s
89 -2.872701 4 O s 160 2.518734 6 C px
Vector 477 Occ=0.000000D+00 E= 6.799156D+01
MO Center= 2.5D+00, -2.3D-01, 2.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.179540 11 O s 304 -6.134995 11 O s
296 4.550291 11 O s 292 -3.801901 11 O s
275 3.564949 10 O s 271 -3.492949 10 O s
267 -2.589881 10 O s 291 2.355281 11 O s
317 -2.284204 11 O dyy 319 -2.285180 11 O dzz
Vector 478 Occ=0.000000D+00 E= 6.811835D+01
MO Center= 3.2D+00, 1.7D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.595606 9 N s 275 -6.709206 10 O s
271 6.576524 10 O s 267 4.483867 10 O s
263 -3.789521 10 O s 300 3.560565 11 O s
304 -3.417370 11 O s 296 2.607705 11 O s
262 2.345033 10 O s 290 -2.327004 10 O dzz
Vector 479 Occ=0.000000D+00 E= 6.841207D+01
MO Center= -2.7D+00, -3.0D-01, 8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.072845 4 O s 130 -7.318698 5 O s
97 -6.381176 4 O s 126 5.660909 5 O s
74 -4.691195 3 N py 93 -3.800320 4 O s
122 3.389775 5 O s 89 3.274276 4 O s
118 -2.910491 5 O s 75 2.855953 3 N pz
Vector 480 Occ=0.000000D+00 E= 6.859759D+01
MO Center= -1.8D+00, 4.4D-01, -1.9D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.172631 2 O s 35 4.996658 2 O s
358 -4.777649 13 C s 31 -4.407621 2 O s
155 -3.999622 6 C s 184 3.884315 7 C s
387 3.887800 14 C s 388 3.733187 14 C px
329 3.310563 12 C s 156 -3.227687 6 C px
center of mass
--------------
x = -0.04406280 y = -0.02901406 z = 0.07988038
moments of inertia (a.u.)
------------------
2098.505553470108 23.285548415982 -868.863328023952
23.285548415982 5083.426746314066 488.067968164720
-868.863328023952 488.067968164720 3462.628632901128
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -52.000000 -52.000000 104.000000
1 1 0 0 1.359939 0.732196 0.732196 -0.104453
1 0 1 0 0.579047 0.156119 0.156119 0.266809
1 0 0 1 -1.155552 -0.501930 -0.501930 -0.151693
2 2 0 0 -69.226443 -872.722895 -872.722895 1676.219347
2 1 1 0 -0.273964 7.414656 7.414656 -15.103277
2 1 0 1 7.463001 -235.866318 -235.866318 479.195636
2 0 2 0 -58.841538 -96.505384 -96.505384 134.169230
2 0 1 1 -3.033993 134.608131 134.608131 -272.250256
2 0 0 2 -48.016178 -545.538124 -545.538124 1043.060069
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 104
Alpha electrons : 52
Beta electrons : 52
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 486
number of shells: 202
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 21.0 434
N 0.65 49 20.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1046
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.138017 1.594712 -6.258001 0.000018 0.000086 0.000053
2 O -3.466101 0.853845 -3.715838 -0.000232 -0.000234 -0.000152
3 N -4.193569 -0.649737 1.318711 0.000058 0.000055 -0.000083
4 O -5.838759 0.845029 0.763266 -0.000092 0.000163 0.000061
5 O -4.436773 -2.413109 2.776058 -0.000045 -0.000220 0.000057
6 C -1.689284 -0.282929 0.211519 0.000000 0.000113 -0.000092
7 C 0.355622 -0.775022 1.759432 0.000082 0.000113 0.000150
8 C 2.785458 -0.385463 0.867790 0.000367 -0.000357 0.000187
9 N 4.937310 -0.991365 2.369581 -0.000530 0.000550 -0.000233
10 O 6.909626 0.691314 1.916198 -0.000020 -0.000135 0.000075
11 O 4.255069 -0.804815 4.920577 -0.000039 -0.000082 0.000081
12 C 3.123564 0.436739 -1.604447 0.000126 -0.000034 -0.000184
13 C 1.065413 0.874849 -3.155946 0.000021 -0.000016 -0.000047
14 C -1.400105 0.535375 -2.289969 0.000254 0.000042 0.000132
15 H -2.067450 0.184082 -7.322569 -0.000022 0.000012 -0.000010
16 H -2.195632 3.428073 -6.390308 0.000047 -0.000049 -0.000021
17 H -5.030886 1.747621 -7.038961 0.000001 0.000026 0.000044
18 H 0.021091 -1.442448 3.656034 -0.000022 -0.000014 -0.000025
19 H 6.278755 2.359038 2.344351 -0.000011 -0.000064 0.000033
20 H 5.274022 -2.080396 5.717789 0.000122 0.000026 -0.000096
21 H 5.015620 0.711130 -2.323202 -0.000056 0.000020 0.000021
22 H 1.393430 1.479738 -5.077230 -0.000028 -0.000000 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 116.32 |
----------------------------------------
| WALL | 0.08 | 116.46 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -756.38285559 -7.5D-06 0.00052 0.00008 0.00458 0.01407 5548.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41193 -0.00004
2 Stretch 1 15 1.09340 -0.00002
3 Stretch 1 16 1.09308 -0.00002
4 Stretch 1 17 1.08658 -0.00002
5 Stretch 2 14 1.33902 0.00018
6 Stretch 3 4 1.21244 0.00016
7 Stretch 3 5 1.21739 0.00021
8 Stretch 3 6 1.46190 0.00009
9 Stretch 6 7 1.38194 0.00003
10 Stretch 6 14 1.40114 -0.00004
11 Stretch 7 8 1.38508 -0.00003
12 Stretch 7 18 1.07860 -0.00002
13 Stretch 8 9 1.42514 -0.00052
14 Stretch 8 12 1.39027 0.00012
15 Stretch 9 10 1.39275 -0.00017
16 Stretch 9 11 1.40086 -0.00004
17 Stretch 10 19 0.97038 -0.00005
18 Stretch 11 20 0.96143 0.00001
19 Stretch 12 13 1.38348 -0.00002
20 Stretch 12 21 1.08084 -0.00006
21 Stretch 13 14 1.39445 0.00001
22 Stretch 13 22 1.07994 -0.00005
23 Bend 1 2 14 118.12768 -0.00004
24 Bend 2 1 15 111.40973 0.00001
25 Bend 2 1 16 111.31974 0.00002
26 Bend 2 1 17 105.64632 -0.00002
27 Bend 2 14 6 118.82207 -0.00006
28 Bend 2 14 13 124.23060 0.00001
29 Bend 3 6 7 116.56767 -0.00002
30 Bend 3 6 14 121.24367 0.00001
31 Bend 4 3 5 125.29106 -0.00001
32 Bend 4 3 6 117.84835 0.00001
33 Bend 5 3 6 116.83950 -0.00001
34 Bend 6 7 8 119.79919 -0.00002
35 Bend 6 7 18 118.99452 -0.00001
36 Bend 6 14 13 116.90236 0.00005
37 Bend 7 6 14 122.18824 0.00001
38 Bend 7 8 9 121.21856 -0.00003
39 Bend 7 8 12 119.11797 0.00001
40 Bend 8 7 18 121.20372 0.00002
41 Bend 8 9 10 111.03082 0.00006
42 Bend 8 9 11 108.39642 0.00012
43 Bend 8 12 13 120.63503 -0.00005
44 Bend 8 12 21 119.49839 0.00003
45 Bend 9 8 12 119.49332 0.00002
46 Bend 9 10 19 106.46433 -0.00004
47 Bend 9 11 20 103.22784 -0.00012
48 Bend 10 9 11 108.30511 -0.00007
49 Bend 12 13 14 121.32920 -0.00001
50 Bend 12 13 22 118.80497 0.00001
51 Bend 13 12 21 119.86174 0.00002
52 Bend 14 13 22 119.86460 -0.00001
53 Bend 15 1 16 109.66750 -0.00002
54 Bend 15 1 17 109.42152 0.00001
55 Bend 16 1 17 109.27551 0.00001
56 Torsion 1 2 14 6 -177.84641 -0.00003
57 Torsion 1 2 14 13 -0.36499 -0.00003
58 Torsion 2 14 6 3 -3.53072 -0.00001
59 Torsion 2 14 6 7 176.71453 -0.00001
60 Torsion 2 14 13 12 -177.92276 0.00001
61 Torsion 2 14 13 22 1.66982 0.00001
62 Torsion 3 6 7 8 -177.77609 0.00001
63 Torsion 3 6 7 18 1.64779 -0.00000
64 Torsion 3 6 14 13 178.80419 -0.00000
65 Torsion 4 3 6 7 141.62429 -0.00006
66 Torsion 4 3 6 14 -38.14366 -0.00006
67 Torsion 5 3 6 7 -36.79479 -0.00005
68 Torsion 5 3 6 14 143.43726 -0.00006
69 Torsion 6 7 8 9 -176.87377 -0.00003
70 Torsion 6 7 8 12 -1.63912 -0.00000
71 Torsion 6 14 13 12 -0.39709 0.00000
72 Torsion 6 14 13 22 179.19549 0.00001
73 Torsion 7 6 14 13 -0.95057 -0.00001
74 Torsion 7 8 9 10 -146.22501 0.00003
75 Torsion 7 8 9 11 -27.37704 0.00006
76 Torsion 7 8 12 13 0.32970 0.00000
77 Torsion 7 8 12 21 -178.86893 -0.00001
78 Torsion 8 7 6 14 1.98948 0.00001
79 Torsion 8 9 10 19 59.74449 0.00009
80 Torsion 8 9 11 20 147.44079 -0.00001
81 Torsion 8 12 13 14 0.70201 0.00000
82 Torsion 8 12 13 22 -178.89478 -0.00000
83 Torsion 9 8 7 18 3.71537 -0.00002
84 Torsion 9 8 12 13 175.64786 0.00002
85 Torsion 9 8 12 21 -3.55078 0.00001
86 Torsion 10 9 8 12 38.55793 0.00001
87 Torsion 10 9 11 20 -92.00318 0.00010
88 Torsion 11 9 8 12 157.40590 0.00004
89 Torsion 11 9 10 19 -59.15840 -0.00006
90 Torsion 12 8 7 18 178.95003 0.00000
91 Torsion 14 2 1 15 61.58274 0.00004
92 Torsion 14 2 1 16 -61.17513 0.00004
93 Torsion 14 2 1 17 -179.68473 0.00004
94 Torsion 14 6 7 18 -178.58664 0.00000
95 Torsion 14 13 12 21 179.89774 0.00001
96 Torsion 21 12 13 22 0.30096 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 104
Alpha electrons : 52
Beta electrons : 52
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 486
number of shells: 202
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 21.0 434
N 0.65 49 20.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1046
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
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.90447E-07
Largest S eigenvalue : 7.69999E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.90D-07 1.08D-06 1.38D-06 2.75D-06 4.67D-06 7.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
Time after variat. SCF: 5556.6
Time prior to 1st pass: 5556.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247790
Stack Space remaining (MW): 62.26 62255996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -756.3827811852 -1.67D+03 6.80D-05 4.89D-04 5616.2
d= 0,ls=0.0,diis 2 -756.3828587343 -7.75D-05 1.08D-05 9.95D-06 5675.3
d= 0,ls=0.0,diis 3 -756.3828579124 8.22D-07 6.96D-06 2.60D-05 5734.4
Total DFT energy = -756.382857912436
One electron energy = -2854.967417900187
Coulomb energy = 1277.770999540991
Exchange-Corr. energy = -96.882296248635
Nuclear repulsion energy = 917.695856695395
Numeric. integr. density = 103.999948013359
Total iterative time = 177.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.927170D+01
MO Center= 2.3D+00, -4.2D-01, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552797 11 O s 292 0.464447 11 O s
304 -0.034783 11 O s 300 0.032872 11 O s
246 0.026732 9 N s
Vector 2 Occ=2.000000D+00 E=-1.926876D+01
MO Center= -1.8D+00, 4.6D-01, -2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552831 2 O s 31 0.464272 2 O s
39 0.042941 2 O s
Vector 3 Occ=2.000000D+00 E=-1.926755D+01
MO Center= 3.7D+00, 3.6D-01, 1.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552800 10 O s 263 0.464439 10 O s
275 -0.037688 10 O s 271 0.034487 10 O s
246 0.028059 9 N s
Vector 4 Occ=2.000000D+00 E=-1.924168D+01
MO Center= -3.1D+00, 4.4D-01, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552737 4 O s 89 0.464467 4 O s
101 -0.043104 4 O s 97 0.036382 4 O s
72 0.029281 3 N s
Vector 5 Occ=2.000000D+00 E=-1.924076D+01
MO Center= -2.3D+00, -1.3D+00, 1.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.552735 5 O s 118 0.464488 5 O s
130 -0.040369 5 O s 126 0.035575 5 O s
72 0.025638 3 N s
Vector 6 Occ=2.000000D+00 E=-1.462670D+01
MO Center= -2.2D+00, -3.5D-01, 7.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559293 3 N s 60 0.459243 3 N s
68 0.041315 3 N s
Vector 7 Occ=2.000000D+00 E=-1.451868D+01
MO Center= 2.6D+00, -5.3D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.559275 9 N s 234 0.459341 9 N s
242 0.054106 9 N s
Vector 8 Occ=2.000000D+00 E=-1.032593D+01
MO Center= -7.4D-01, 2.9D-01, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.565186 14 C s 379 0.454692 14 C s
387 0.043671 14 C s 383 0.031208 14 C s
Vector 9 Occ=2.000000D+00 E=-1.029733D+01
MO Center= -8.9D-01, -1.5D-01, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565113 6 C s 147 0.454587 6 C s
155 0.044871 6 C s 151 0.029389 6 C s
Vector 10 Occ=2.000000D+00 E=-1.029362D+01
MO Center= -1.7D+00, 8.4D-01, -3.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565164 1 C s 2 0.455164 1 C s
10 0.065530 1 C s
Vector 11 Occ=2.000000D+00 E=-1.028850D+01
MO Center= 1.5D+00, -2.1D-01, 4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565088 8 C s 205 0.454560 8 C s
213 0.055253 8 C s 246 -0.028911 9 N s
209 0.028639 8 C s
Vector 12 Occ=2.000000D+00 E=-1.026125D+01
MO Center= 1.9D-01, -4.1D-01, 9.2D-01, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.563922 7 C s 176 0.453738 7 C s
180 0.036034 7 C s 320 -0.035304 12 C s
321 -0.028378 12 C s 358 0.025070 13 C s
Vector 13 Occ=2.000000D+00 E=-1.026112D+01
MO Center= 1.6D+00, 2.3D-01, -8.5D-01, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.561799 12 C s 321 0.452119 12 C s
349 0.049067 13 C s 350 0.039535 13 C s
175 0.035517 7 C s 325 0.034047 12 C s
176 0.028631 7 C s 329 0.027461 12 C s
Vector 14 Occ=2.000000D+00 E=-1.025732D+01
MO Center= 5.7D-01, 4.6D-01, -1.7D+00, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.562941 13 C s 350 0.453022 13 C s
320 -0.049403 12 C s 321 -0.039718 12 C s
358 0.035960 13 C s 354 0.032717 13 C s
Vector 15 Occ=2.000000D+00 E=-1.274078D+00
MO Center= -2.5D+00, -3.7D-01, 8.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.393476 3 N s 93 0.268279 4 O s
122 0.261763 5 O s 97 0.146829 4 O s
68 0.144404 3 N s 126 0.144504 5 O s
60 -0.139977 3 N s 59 -0.092816 3 N s
89 -0.091716 4 O s 72 0.089651 3 N s
Vector 16 Occ=2.000000D+00 E=-1.191865D+00
MO Center= 2.8D+00, -1.7D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.329704 9 N s 296 0.307146 11 O s
267 0.298944 10 O s 300 0.189319 11 O s
271 0.186224 10 O s 234 -0.105265 9 N s
292 -0.103846 11 O s 263 -0.101210 10 O s
209 0.074613 8 C s 246 0.070459 9 N s
Vector 17 Occ=2.000000D+00 E=-1.134912D+00
MO Center= -1.6D+00, 4.6D-01, -2.0D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.496798 2 O s 39 0.312591 2 O s
31 -0.166891 2 O s 383 0.137689 14 C s
387 0.122508 14 C s 30 -0.107998 2 O s
6 0.105040 1 C s 155 -0.100989 6 C s
184 0.076742 7 C s 36 0.074386 2 O px
Vector 18 Occ=2.000000D+00 E=-1.094317D+00
MO Center= -2.5D+00, -3.9D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.355893 4 O s 122 -0.356432 5 O s
126 -0.230989 5 O s 97 0.228871 4 O s
66 0.170322 3 N py 89 -0.120288 4 O s
118 0.120584 5 O s 62 0.117333 3 N py
67 -0.105856 3 N pz 88 -0.077918 4 O s
Vector 19 Occ=2.000000D+00 E=-1.074683D+00
MO Center= 2.9D+00, -8.9D-02, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386007 10 O s 296 -0.387553 11 O s
300 -0.242843 11 O s 271 0.236007 10 O s
292 0.129233 11 O s 263 -0.128361 10 O s
291 0.083624 11 O s 262 -0.083016 10 O s
241 -0.076102 9 N pz 457 -0.071120 20 H s
Vector 20 Occ=2.000000D+00 E=-9.353878D-01
MO Center= 4.7D-01, -6.1D-02, 2.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.235459 8 C s 151 0.222116 6 C s
180 0.208657 7 C s 325 0.181602 12 C s
383 0.150654 14 C s 354 0.148212 13 C s
267 -0.092717 10 O s 238 0.090298 9 N s
205 -0.088188 8 C s 184 0.082185 7 C s
Vector 21 Occ=2.000000D+00 E=-8.732076D-01
MO Center= 7.4D-01, -1.4D-01, 5.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.231927 6 C s 238 -0.230859 9 N s
209 -0.209238 8 C s 267 0.163275 10 O s
383 0.150074 14 C s 242 -0.136670 9 N s
296 0.136354 11 O s 271 0.114238 10 O s
300 0.110480 11 O s 155 0.101822 6 C s
Vector 22 Occ=2.000000D+00 E=-8.341926D-01
MO Center= 3.0D-01, 7.0D-02, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.288945 13 C s 325 0.214654 12 C s
151 -0.166961 6 C s 238 -0.137200 9 N s
180 -0.115761 7 C s 383 0.113671 14 C s
350 -0.106655 13 C s 65 -0.105089 3 N px
64 -0.104470 3 N s 358 0.098239 13 C s
Vector 23 Occ=2.000000D+00 E=-7.886783D-01
MO Center= -2.5D-01, 2.6D-01, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270041 1 C s 383 -0.214975 14 C s
238 -0.208848 9 N s 180 0.186343 7 C s
38 -0.137791 2 O pz 2 -0.097502 1 C s
267 0.097490 10 O s 34 -0.091082 2 O pz
42 -0.089866 2 O pz 242 -0.089078 9 N s
Vector 24 Occ=2.000000D+00 E=-7.512827D-01
MO Center= -3.9D-01, 8.6D-02, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.215132 1 C s 180 -0.213079 7 C s
64 0.177231 3 N s 238 0.157989 9 N s
354 0.129758 13 C s 209 -0.127798 8 C s
93 -0.120202 4 O s 122 -0.114707 5 O s
65 0.111440 3 N px 68 0.106687 3 N s
Vector 25 Occ=2.000000D+00 E=-7.241866D-01
MO Center= 1.6D-01, 1.6D-01, -6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.253095 12 C s 6 -0.172978 1 C s
383 -0.162617 14 C s 64 0.141006 3 N s
35 0.127532 2 O s 180 -0.121110 7 C s
329 0.119213 12 C s 238 -0.112848 9 N s
39 0.110010 2 O s 209 0.104673 8 C s
Vector 26 Occ=2.000000D+00 E=-6.556468D-01
MO Center= -9.5D-02, 9.4D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.204522 13 C s 6 -0.158116 1 C s
180 0.157117 7 C s 383 -0.135128 14 C s
154 0.134021 6 C pz 386 -0.130875 14 C pz
151 -0.119663 6 C s 64 0.100600 3 N s
478 0.098336 22 H s 122 -0.095231 5 O s
Vector 27 Occ=2.000000D+00 E=-6.416491D-01
MO Center= 1.3D+00, 9.9D-02, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.202156 10 O py 209 0.175676 8 C s
239 -0.173708 9 N px 265 0.134938 10 O py
64 0.129740 3 N s 238 -0.122933 9 N s
273 0.121112 10 O py 325 -0.120404 12 C s
235 -0.113322 9 N px 448 0.113617 19 H s
Vector 28 Occ=2.000000D+00 E=-6.085519D-01
MO Center= 1.2D+00, -1.4D-01, 8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.183465 11 O pz 241 -0.144466 9 N pz
269 -0.136225 10 O py 64 0.129639 3 N s
295 0.121948 11 O pz 303 0.122433 11 O pz
126 -0.117548 5 O s 458 0.117990 20 H s
122 -0.114791 5 O s 151 -0.106591 6 C s
Vector 29 Occ=2.000000D+00 E=-5.935396D-01
MO Center= -1.0D+00, -1.3D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -0.189633 4 O s 93 -0.188067 4 O s
64 0.183986 3 N s 126 -0.171248 5 O s
122 -0.167357 5 O s 65 -0.135428 3 N px
95 -0.120486 4 O py 72 0.114719 3 N s
68 0.103160 3 N s 124 0.095110 5 O py
Vector 30 Occ=2.000000D+00 E=-5.691822D-01
MO Center= -4.5D-01, 2.9D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.174112 2 O pz 384 -0.154048 14 C px
9 -0.132004 1 C pz 42 0.117388 2 O pz
34 0.115346 2 O pz 6 0.106314 1 C s
180 0.105914 7 C s 380 -0.101641 14 C px
36 0.099308 2 O px 325 0.095888 12 C s
Vector 31 Occ=2.000000D+00 E=-5.632688D-01
MO Center= -1.4D+00, -2.4D-01, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237746 3 N pz 63 0.151645 3 N pz
66 0.146823 3 N py 71 0.140919 3 N pz
96 0.138284 4 O pz 124 0.122159 5 O py
246 0.105832 9 N s 100 0.103592 4 O pz
62 0.094181 3 N py 92 0.090897 4 O pz
Vector 32 Occ=2.000000D+00 E=-5.433835D-01
MO Center= -6.7D-02, -3.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.164526 5 O s 122 0.147540 5 O s
209 0.125015 8 C s 65 0.124188 3 N px
210 -0.120450 8 C px 181 0.117188 7 C px
66 0.115828 3 N py 152 -0.109542 6 C px
72 -0.107914 3 N s 124 -0.106963 5 O py
Vector 33 Occ=2.000000D+00 E=-5.404421D-01
MO Center= -1.6D+00, -1.2D-01, 4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.225918 4 O s 66 -0.200768 3 N py
93 0.194659 4 O s 126 -0.167109 5 O s
94 -0.166170 4 O px 122 -0.136764 5 O s
125 -0.137367 5 O pz 62 -0.127179 3 N py
90 -0.113484 4 O px 98 -0.107405 4 O px
Vector 34 Occ=2.000000D+00 E=-5.214006D-01
MO Center= -3.0D-01, -1.3D-01, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.146944 3 N pz 97 0.126489 4 O s
95 0.121891 4 O py 124 0.120868 5 O py
126 -0.120027 5 O s 298 -0.118307 11 O py
240 -0.115457 9 N py 65 0.100874 3 N px
181 0.098825 7 C px 93 0.097564 4 O s
Vector 35 Occ=2.000000D+00 E=-5.124998D-01
MO Center= -7.0D-01, 4.1D-01, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.194569 2 O py 8 0.187389 1 C py
41 0.164245 2 O py 33 0.129473 2 O py
4 0.125758 1 C py 408 -0.119521 15 H s
12 0.108320 1 C py 418 0.104537 16 H s
161 -0.103247 6 C py 385 0.096796 14 C py
Vector 36 Occ=2.000000D+00 E=-5.078074D-01
MO Center= 6.6D-01, 4.1D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.146359 9 N py 298 0.147089 11 O py
300 0.137883 11 O s 37 -0.131758 2 O py
244 0.120197 9 N py 296 0.117158 11 O s
302 0.110738 11 O py 41 -0.109808 2 O py
8 -0.102909 1 C py 238 -0.103022 9 N s
Vector 37 Occ=2.000000D+00 E=-4.886824D-01
MO Center= 9.3D-01, 6.1D-02, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.159677 7 C pz 438 0.139930 18 H s
357 0.139093 13 C pz 478 -0.138106 22 H s
383 0.133883 14 C s 184 0.126383 7 C s
271 0.118335 10 O s 246 -0.116824 9 N s
179 0.109462 7 C pz 477 -0.105707 22 H s
Vector 38 Occ=2.000000D+00 E=-4.723685D-01
MO Center= 9.1D-01, 2.0D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.162004 10 O s 268 0.134753 10 O px
297 -0.124187 11 O px 267 0.120214 10 O s
300 0.115095 11 O s 428 -0.110870 17 H s
269 -0.108258 10 O py 38 -0.107273 2 O pz
272 0.099824 10 O px 7 0.099109 1 C px
Vector 39 Occ=2.000000D+00 E=-4.530913D-01
MO Center= 7.4D-01, 1.1D-01, -5.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.136619 10 O px 181 -0.125222 7 C px
297 -0.124807 11 O px 271 0.123857 10 O s
38 0.122594 2 O pz 304 0.115633 11 O s
300 0.111623 11 O s 154 0.110157 6 C pz
246 -0.104828 9 N s 272 0.105035 10 O px
Vector 40 Occ=2.000000D+00 E=-4.505699D-01
MO Center= 5.0D-01, 4.0D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.201359 12 C px 357 -0.161533 13 C pz
7 -0.150141 1 C px 355 -0.141064 13 C px
322 0.139177 12 C px 468 0.118429 21 H s
353 -0.109666 13 C pz 478 0.108090 22 H s
330 0.103615 12 C px 3 -0.100338 1 C px
Vector 41 Occ=2.000000D+00 E=-4.267661D-01
MO Center= -6.3D-02, 2.1D-01, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.162119 14 C py 8 -0.134653 1 C py
153 0.119845 6 C py 182 0.119258 7 C py
408 0.117909 15 H s 327 0.111815 12 C py
356 0.109958 13 C py 211 0.106635 8 C py
418 -0.105286 16 H s 389 0.101213 14 C py
Vector 42 Occ=2.000000D+00 E=-4.123797D-01
MO Center= 1.4D-01, 1.2D-01, -7.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156947 12 C pz 183 0.154559 7 C pz
212 -0.139913 8 C pz 36 -0.133761 2 O px
438 0.130532 18 H s 386 0.124002 14 C pz
428 -0.112462 17 H s 40 -0.108574 2 O px
324 0.107676 12 C pz 179 0.105297 7 C pz
Vector 43 Occ=2.000000D+00 E=-3.820324D-01
MO Center= 1.1D+00, 2.1D-01, -2.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191252 10 O pz 274 0.173104 10 O pz
37 0.162437 2 O py 298 0.161447 11 O py
41 0.148190 2 O py 302 0.144713 11 O py
266 0.129977 10 O pz 211 -0.120846 8 C py
242 0.120284 9 N s 246 0.117670 9 N s
Vector 44 Occ=2.000000D+00 E=-3.772090D-01
MO Center= -1.1D+00, 4.0D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.232726 2 O px 40 0.205188 2 O px
32 0.158345 2 O px 39 -0.147064 2 O s
7 -0.135788 1 C px 384 -0.135437 14 C px
428 0.123890 17 H s 38 -0.116040 2 O pz
35 -0.114791 2 O s 42 -0.106954 2 O pz
Vector 45 Occ=2.000000D+00 E=-3.661537D-01
MO Center= 1.6D+00, 5.1D-02, 6.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.212609 10 O px 297 0.197032 11 O px
272 0.186265 10 O px 301 0.181071 11 O px
246 0.179964 9 N s 37 -0.145322 2 O py
264 0.143336 10 O px 293 0.133731 11 O px
41 -0.132111 2 O py 298 0.112885 11 O py
Vector 46 Occ=2.000000D+00 E=-3.427198D-01
MO Center= 2.4D+00, 8.6D-03, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.319461 10 O pz 274 0.297134 10 O pz
297 -0.240283 11 O px 301 -0.220997 11 O px
266 0.215536 10 O pz 293 -0.161408 11 O px
298 -0.119560 11 O py 302 -0.116540 11 O py
37 -0.093098 2 O py 14 0.089721 1 C s
Vector 47 Occ=2.000000D+00 E=-3.281929D-01
MO Center= -2.6D+00, -4.1D-01, 9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.254564 5 O pz 160 0.243899 6 C px
129 0.228675 5 O pz 96 -0.211839 4 O pz
72 0.210408 3 N s 95 -0.199871 4 O py
100 -0.187442 4 O pz 99 -0.181482 4 O py
124 0.182290 5 O py 121 0.171472 5 O pz
Vector 48 Occ=2.000000D+00 E=-3.267022D-01
MO Center= -1.5D+00, -7.4D-01, 9.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.353434 5 O px 127 0.326832 5 O px
119 0.241144 5 O px 83 -0.103868 3 N dxy
72 -0.101433 3 N s 94 0.093063 4 O px
155 -0.092645 6 C s 152 0.088569 6 C px
327 0.085951 12 C py 356 0.084361 13 C py
Vector 49 Occ=2.000000D+00 E=-3.195158D-01
MO Center= -2.0D+00, 1.7D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.251585 4 O pz 100 0.226601 4 O pz
94 -0.207630 4 O px 98 -0.195855 4 O px
92 0.171170 4 O pz 90 -0.141943 4 O px
95 -0.123430 4 O py 153 -0.110271 6 C py
99 -0.108760 4 O py 157 -0.097479 6 C py
Vector 50 Occ=2.000000D+00 E=-3.080692D-01
MO Center= 1.4D+00, -5.8D-02, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.210175 9 N py 244 0.202415 9 N py
356 -0.155668 13 C py 298 -0.153762 11 O py
37 0.151535 2 O py 302 -0.145633 11 O py
41 0.141283 2 O py 236 0.141493 9 N py
238 -0.128110 9 N s 360 -0.126457 13 C py
Vector 51 Occ=2.000000D+00 E=-2.924646D-01
MO Center= -7.1D-01, -1.9D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184552 6 C py 123 0.180456 5 O px
127 0.172721 5 O px 182 0.166555 7 C py
327 -0.143739 12 C py 356 -0.139916 13 C py
157 0.133389 6 C py 95 -0.132585 4 O py
186 0.133181 7 C py 119 0.121326 5 O px
Vector 52 Occ=2.000000D+00 E=-2.465176D-01
MO Center= 7.1D-01, -4.8D-02, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.185947 9 N py 242 0.182645 9 N s
37 0.177050 2 O py 41 0.171803 2 O py
244 -0.172251 9 N py 211 0.169010 8 C py
385 -0.152906 14 C py 215 0.145633 8 C py
389 -0.143848 14 C py 236 -0.124659 9 N py
Vector 53 Occ=0.000000D+00 E=-8.145808D-02
MO Center= -1.5D+00, -2.2D-01, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.244009 3 N pz 67 0.212911 3 N pz
70 0.194885 3 N py 129 -0.187727 5 O pz
335 0.179600 12 C py 100 -0.177312 4 O pz
331 0.177412 12 C py 66 0.166999 3 N py
125 -0.164497 5 O pz 440 -0.164624 18 H s
Vector 54 Occ=0.000000D+00 E=-2.750184D-02
MO Center= 7.5D-01, 4.9D-02, 7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.511807 3 N s 246 0.505188 9 N s
470 -0.435903 21 H s 219 -0.379141 8 C py
334 0.364667 12 C px 190 0.345448 7 C py
191 0.324366 7 C pz 364 0.321296 13 C py
186 0.273254 7 C py 14 0.268066 1 C s
Vector 55 Occ=0.000000D+00 E=-1.715536D-02
MO Center= 5.1D-01, 1.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.909156 1 C s 470 -0.729686 21 H s
246 0.642014 9 N s 334 0.581241 12 C px
335 0.479676 12 C py 161 0.447473 6 C py
365 -0.434394 13 C pz 480 -0.408465 22 H s
420 -0.397031 16 H s 72 0.351823 3 N s
Vector 56 Occ=0.000000D+00 E=-8.819884D-03
MO Center= 1.1D-01, 1.0D+00, -3.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.442297 1 C s 480 -1.852175 22 H s
365 -1.427016 13 C pz 410 -1.011987 15 H s
420 -0.976919 16 H s 470 -0.865670 21 H s
10 0.855343 1 C s 394 0.800395 14 C pz
362 0.668813 13 C s 334 0.639837 12 C px
Vector 57 Occ=0.000000D+00 E= 2.036380D-03
MO Center= 1.6D+00, -4.3D-02, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.257180 1 C s 440 1.191271 18 H s
246 -1.030988 9 N s 191 -0.961146 7 C pz
460 0.869537 20 H s 394 -0.723672 14 C pz
450 0.710611 19 H s 430 -0.614801 17 H s
410 -0.597327 15 H s 218 -0.560591 8 C px
Vector 58 Occ=0.000000D+00 E= 9.682332D-03
MO Center= 2.2D+00, 2.8D-01, 9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.650807 1 C s 191 1.147372 7 C pz
440 -1.133790 18 H s 450 1.129643 19 H s
470 1.057524 21 H s 430 -0.994923 17 H s
460 -0.934412 20 H s 410 -0.791619 15 H s
218 -0.765998 8 C px 480 0.760442 22 H s
Vector 59 Occ=0.000000D+00 E= 1.795600D-02
MO Center= 1.5D-01, 8.3D-01, -1.9D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 2.138968 22 H s 72 2.029024 3 N s
470 1.992008 21 H s 14 1.629952 1 C s
160 1.630038 6 C px 430 -1.339459 17 H s
246 1.181503 9 N s 334 -1.119248 12 C px
191 1.072651 7 C pz 333 -1.070942 12 C s
Vector 60 Occ=0.000000D+00 E= 2.582388D-02
MO Center= -2.1D-01, -1.2D-02, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.080165 3 N s 160 2.430053 6 C px
246 1.920518 9 N s 14 -1.764982 1 C s
470 -1.722124 21 H s 410 -1.704248 15 H s
420 1.605073 16 H s 162 -1.592254 6 C pz
191 1.563225 7 C pz 220 -1.560196 8 C pz
Vector 61 Occ=0.000000D+00 E= 3.235354D-02
MO Center= -3.0D-01, 1.3D+00, -2.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 2.883968 16 H s 410 -2.600917 15 H s
480 2.206576 22 H s 440 1.895056 18 H s
191 -1.705157 7 C pz 430 -1.679446 17 H s
160 -1.645322 6 C px 72 -1.509647 3 N s
334 1.255731 12 C px 470 -1.236741 21 H s
Vector 62 Occ=0.000000D+00 E= 4.102545D-02
MO Center= -1.0D-01, 5.7D-01, -2.8D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.209956 21 H s 334 -3.777643 12 C px
430 3.589583 17 H s 480 -2.724970 22 H s
410 -2.175435 15 H s 15 2.149172 1 C px
14 2.089894 1 C s 394 1.877367 14 C pz
17 1.365341 1 C pz 363 1.313790 13 C px
Vector 63 Occ=0.000000D+00 E= 4.198822D-02
MO Center= -5.4D-02, -5.5D-01, 1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 5.664535 18 H s 191 -3.398361 7 C pz
334 1.963766 12 C px 189 1.796031 7 C px
218 -1.669606 8 C px 470 -1.672184 21 H s
188 -1.582208 7 C s 336 -1.580056 12 C pz
160 -1.557891 6 C px 246 1.554361 9 N s
Vector 64 Occ=0.000000D+00 E= 5.420662D-02
MO Center= 1.1D+00, -6.2D-01, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.715927 9 N s 218 -5.888011 8 C px
334 3.446794 12 C px 14 3.316229 1 C s
220 -3.316936 8 C pz 470 -2.626332 21 H s
392 2.441132 14 C px 480 2.270168 22 H s
394 2.253625 14 C pz 160 -2.239724 6 C px
Vector 65 Occ=0.000000D+00 E= 6.793721D-02
MO Center= 4.9D-01, 9.2D-01, -2.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 8.792798 22 H s 365 6.021848 13 C pz
470 -4.589452 21 H s 420 -4.144660 16 H s
430 4.040775 17 H s 246 -3.896032 9 N s
14 3.815694 1 C s 410 -3.557732 15 H s
220 2.956407 8 C pz 15 2.642319 1 C px
Vector 66 Occ=0.000000D+00 E= 8.112164D-02
MO Center= -6.4D-01, -6.0D-03, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.604092 1 C s 410 -2.608868 15 H s
160 -1.941827 6 C px 16 -1.919402 1 C py
470 -1.573568 21 H s 480 1.545712 22 H s
189 1.516696 7 C px 420 1.380166 16 H s
394 1.309889 14 C pz 393 -1.106557 14 C py
Vector 67 Occ=0.000000D+00 E= 8.377931D-02
MO Center= 2.5D-01, 8.9D-01, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.893075 1 C s 394 3.349552 14 C pz
17 2.388719 1 C pz 392 2.316797 14 C px
218 2.088848 8 C px 470 -1.975181 21 H s
220 1.605184 8 C pz 246 -1.394636 9 N s
420 -1.249910 16 H s 15 1.180805 1 C px
Vector 68 Occ=0.000000D+00 E= 8.632480D-02
MO Center= -1.1D+00, -1.3D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.228350 3 N s 160 5.850587 6 C px
440 3.506388 18 H s 218 2.733772 8 C px
162 -2.632077 6 C pz 246 -2.644634 9 N s
470 -2.248863 21 H s 155 -1.656931 6 C s
365 -1.597709 13 C pz 334 1.518038 12 C px
Vector 69 Occ=0.000000D+00 E= 9.482319D-02
MO Center= 1.1D+00, 4.0D-01, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.708299 1 C s 480 -5.080992 22 H s
365 -4.277660 13 C pz 394 3.579154 14 C pz
218 2.619746 8 C px 392 2.243098 14 C px
362 2.125009 13 C s 72 1.942217 3 N s
364 1.765008 13 C py 336 1.750409 12 C pz
Vector 70 Occ=0.000000D+00 E= 1.013973D-01
MO Center= 6.4D-01, -4.5D-01, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.741054 1 C s 480 -4.196374 22 H s
365 -4.076331 13 C pz 72 -3.100972 3 N s
440 -3.006997 18 H s 362 2.804707 13 C s
191 2.689328 7 C pz 246 2.560179 9 N s
218 -2.435111 8 C px 333 2.299460 12 C s
Vector 71 Occ=0.000000D+00 E= 1.055816D-01
MO Center= 5.9D-01, 5.1D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.265135 1 C s 218 3.726872 8 C px
420 2.975137 16 H s 480 -2.951273 22 H s
394 2.736394 14 C pz 410 -2.502764 15 H s
16 -2.460042 1 C py 334 -2.409736 12 C px
470 2.212607 21 H s 160 2.173486 6 C px
Vector 72 Occ=0.000000D+00 E= 1.088502D-01
MO Center= 1.3D+00, -2.2D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 5.940199 13 C pz 480 5.886804 22 H s
218 3.682648 8 C px 220 3.257608 8 C pz
304 -2.643579 11 O s 440 -2.490351 18 H s
191 2.303086 7 C pz 219 -1.978594 8 C py
130 1.830473 5 O s 334 -1.801661 12 C px
Vector 73 Occ=0.000000D+00 E= 1.139499D-01
MO Center= 5.0D-01, 1.0D+00, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 3.348150 14 C pz 420 3.301573 16 H s
392 3.113196 14 C px 189 2.756592 7 C px
160 -2.657961 6 C px 410 2.209321 15 H s
191 1.973401 7 C pz 334 1.756481 12 C px
43 1.720815 2 O s 14 -1.698383 1 C s
Vector 74 Occ=0.000000D+00 E= 1.163021D-01
MO Center= 1.2D+00, 3.3D-02, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.496402 1 C s 394 4.752488 14 C pz
470 4.266220 21 H s 480 -3.892649 22 H s
365 -3.180638 13 C pz 334 -2.948280 12 C px
420 -2.431855 16 H s 246 -2.160820 9 N s
336 1.938510 12 C pz 391 -1.754597 14 C s
Vector 75 Occ=0.000000D+00 E= 1.183755D-01
MO Center= 7.5D-01, 5.4D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.574348 9 N s 275 -3.133603 10 O s
410 -2.364866 15 H s 160 2.266793 6 C px
335 2.238794 12 C py 440 2.173717 18 H s
14 2.148362 1 C s 190 1.981981 7 C py
219 -1.924998 8 C py 480 1.762083 22 H s
Vector 76 Occ=0.000000D+00 E= 1.240559D-01
MO Center= 1.1D+00, 3.6D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.921084 8 C py 14 4.804408 1 C s
335 -2.993498 12 C py 218 -2.553646 8 C px
189 2.387879 7 C px 190 -2.011209 7 C py
304 2.006341 11 O s 249 -1.896752 9 N pz
160 -1.814900 6 C px 364 1.519847 13 C py
Vector 77 Occ=0.000000D+00 E= 1.308264D-01
MO Center= -3.0D-01, 9.0D-02, -1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.511397 1 C s 191 5.565308 7 C pz
470 4.767615 21 H s 440 -4.592926 18 H s
480 4.591903 22 H s 334 -4.405037 12 C px
72 -4.227056 3 N s 430 -2.971872 17 H s
130 2.947266 5 O s 160 -2.628181 6 C px
Vector 78 Occ=0.000000D+00 E= 1.364800D-01
MO Center= 1.7D-01, -5.2D-02, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 3.834487 21 H s 72 3.800610 3 N s
334 -3.643504 12 C px 394 -3.564896 14 C pz
336 2.832463 12 C pz 220 -2.698426 8 C pz
480 2.395879 22 H s 430 -2.311386 17 H s
15 -2.102453 1 C px 130 -2.066810 5 O s
Vector 79 Occ=0.000000D+00 E= 1.390418D-01
MO Center= -2.1D-01, 5.6D-01, -1.8D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.545747 21 H s 334 -7.057919 12 C px
430 7.000028 17 H s 480 -6.947324 22 H s
394 6.911472 14 C pz 15 6.615266 1 C px
191 5.771701 7 C pz 336 4.271173 12 C pz
363 3.845064 13 C px 246 -3.803812 9 N s
Vector 80 Occ=0.000000D+00 E= 1.412857D-01
MO Center= -3.5D-01, -4.3D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.739314 1 C s 440 5.089779 18 H s
246 -5.023268 9 N s 130 4.634073 5 O s
191 -4.424625 7 C pz 101 -3.661860 4 O s
189 3.351715 7 C px 74 3.192254 3 N py
190 3.067067 7 C py 160 -2.942231 6 C px
Vector 81 Occ=0.000000D+00 E= 1.474247D-01
MO Center= 1.6D-01, 1.0D+00, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.416692 9 N s 14 5.435576 1 C s
160 4.691128 6 C px 420 -4.602577 16 H s
275 -4.330997 10 O s 304 -4.225578 11 O s
189 -3.928300 7 C px 248 3.819447 9 N py
430 3.481120 17 H s 219 -3.428694 8 C py
Vector 82 Occ=0.000000D+00 E= 1.490929D-01
MO Center= 7.2D-02, -4.4D-01, -1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.122685 3 N s 410 -5.080705 15 H s
161 4.878727 6 C py 430 4.015956 17 H s
130 -3.758942 5 O s 246 3.710954 9 N s
15 3.603445 1 C px 190 -3.569767 7 C py
74 -2.538274 3 N py 14 2.436246 1 C s
Vector 83 Occ=0.000000D+00 E= 1.510469D-01
MO Center= -4.4D-01, 3.1D-02, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.000865 3 N s 160 6.626197 6 C px
191 6.229948 7 C pz 101 -5.623094 4 O s
440 -4.626296 18 H s 162 -4.574238 6 C pz
470 -4.266752 21 H s 480 3.459511 22 H s
392 -2.915471 14 C px 334 2.734355 12 C px
Vector 84 Occ=0.000000D+00 E= 1.576179D-01
MO Center= 4.8D-01, -2.1D-01, 9.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.755069 9 N s 218 -6.844241 8 C px
392 6.420080 14 C px 220 -4.873165 8 C pz
160 -4.705898 6 C px 213 -3.714348 8 C s
191 3.459652 7 C pz 394 3.409135 14 C pz
275 -3.358632 10 O s 304 -3.263753 11 O s
Vector 85 Occ=0.000000D+00 E= 1.607229D-01
MO Center= 4.9D-01, 1.4D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.266170 6 C px 72 5.086292 3 N s
440 -4.794796 18 H s 191 4.351311 7 C pz
480 -4.248247 22 H s 393 -3.775105 14 C py
189 -3.494480 7 C px 365 -3.343311 13 C pz
161 3.023885 6 C py 334 -2.494137 12 C px
Vector 86 Occ=0.000000D+00 E= 1.654365D-01
MO Center= 5.9D-01, 6.9D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.268500 9 N s 275 -5.323005 10 O s
420 3.485292 16 H s 480 3.231055 22 H s
248 2.907428 9 N py 410 -2.902663 15 H s
470 -2.847320 21 H s 364 -2.631764 13 C py
16 -2.228959 1 C py 72 -2.209386 3 N s
Vector 87 Occ=0.000000D+00 E= 1.691369D-01
MO Center= -5.5D-01, -4.9D-01, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.712929 1 C s 392 6.021733 14 C px
365 5.731521 13 C pz 480 5.599148 22 H s
220 5.496115 8 C pz 440 -4.990156 18 H s
394 4.823158 14 C pz 364 -4.021871 13 C py
161 -3.492588 6 C py 410 -3.327010 15 H s
Vector 88 Occ=0.000000D+00 E= 1.729225D-01
MO Center= 1.3D+00, 1.3D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.903305 1 C s 334 8.852993 12 C px
392 8.415052 14 C px 160 -7.788251 6 C px
218 -7.295835 8 C px 470 -6.704523 21 H s
394 6.551033 14 C pz 189 5.785866 7 C px
480 5.371381 22 H s 72 -5.160460 3 N s
Vector 89 Occ=0.000000D+00 E= 1.748098D-01
MO Center= 1.1D-01, 2.1D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 9.279912 13 C pz 480 8.755753 22 H s
394 -7.384672 14 C pz 220 6.635115 8 C pz
191 -6.007716 7 C pz 336 -5.138307 12 C pz
440 4.035643 18 H s 410 -3.909717 15 H s
363 -3.746478 13 C px 219 -3.425463 8 C py
Vector 90 Occ=0.000000D+00 E= 1.781264D-01
MO Center= 5.5D-02, 4.5D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 11.753311 22 H s 365 11.451706 13 C pz
246 -6.464955 9 N s 72 -6.273094 3 N s
162 6.302667 6 C pz 420 -5.720958 16 H s
14 4.727995 1 C s 394 -4.677554 14 C pz
470 -4.235828 21 H s 101 4.147764 4 O s
Vector 91 Occ=0.000000D+00 E= 1.899252D-01
MO Center= -8.9D-02, -1.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.358859 3 N s 160 9.161137 6 C px
392 -8.817073 14 C px 246 6.509580 9 N s
220 -5.347268 8 C pz 394 -4.214723 14 C pz
362 -3.983466 13 C s 189 -3.948844 7 C px
159 -3.851553 6 C s 393 3.695696 14 C py
Vector 92 Occ=0.000000D+00 E= 1.939103D-01
MO Center= -5.0D-01, -7.8D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.722186 5 O s 161 -8.518953 6 C py
74 7.339626 3 N py 72 -6.937379 3 N s
393 6.060087 14 C py 246 -5.727278 9 N s
75 -5.234400 3 N pz 162 4.500754 6 C pz
101 -4.440357 4 O s 394 -4.350664 14 C pz
Vector 93 Occ=0.000000D+00 E= 1.956914D-01
MO Center= 2.3D-01, 2.8D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.643456 3 N s 160 8.177598 6 C px
161 4.231132 6 C py 219 3.432327 8 C py
101 -3.392763 4 O s 362 -2.955500 13 C s
393 -2.940281 14 C py 440 2.787175 18 H s
191 -2.593626 7 C pz 159 -2.559463 6 C s
Vector 94 Occ=0.000000D+00 E= 2.022646D-01
MO Center= 1.0D+00, 9.8D-02, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 7.743181 14 C py 218 -7.031620 8 C px
161 -6.669766 6 C py 14 -6.301362 1 C s
364 -5.566396 13 C py 334 5.100748 12 C px
480 4.086917 22 H s 189 3.941034 7 C px
363 -3.855486 13 C px 190 3.513388 7 C py
Vector 95 Occ=0.000000D+00 E= 2.090987D-01
MO Center= -6.9D-01, 2.6D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.355862 3 N s 160 14.719346 6 C px
162 -8.100244 6 C pz 101 -6.806625 4 O s
189 -6.477304 7 C px 218 5.960068 8 C px
246 -5.797000 9 N s 394 4.643354 14 C pz
333 -4.274026 12 C s 73 -3.961771 3 N px
Vector 96 Occ=0.000000D+00 E= 2.160162D-01
MO Center= 4.3D-01, 7.3D-02, -6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.235902 3 N s 14 -6.546182 1 C s
15 -5.205564 1 C px 219 5.069343 8 C py
160 4.793976 6 C px 334 4.724290 12 C px
365 -4.231419 13 C pz 101 -3.942992 4 O s
246 -3.793699 9 N s 364 3.654465 13 C py
Vector 97 Occ=0.000000D+00 E= 2.268153D-01
MO Center= -2.1D-01, -2.6D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.592635 9 N s 440 4.451408 18 H s
191 -3.135401 7 C pz 394 -2.725055 14 C pz
334 -2.488484 12 C px 480 2.370023 22 H s
101 -2.319380 4 O s 159 -2.328027 6 C s
161 -2.242193 6 C py 213 -2.204868 8 C s
Vector 98 Occ=0.000000D+00 E= 2.316207D-01
MO Center= -7.8D-01, 1.0D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.195402 3 N s 394 -4.117241 14 C pz
160 3.899977 6 C px 336 -3.530192 12 C pz
387 3.398929 14 C s 155 -3.130097 6 C s
101 -3.072092 4 O s 334 2.932177 12 C px
365 2.784774 13 C pz 75 -2.677694 3 N pz
Vector 99 Occ=0.000000D+00 E= 2.397637D-01
MO Center= 6.1D-01, -1.4D-02, 6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 9.014071 8 C px 72 8.092595 3 N s
394 6.805836 14 C pz 160 5.524977 6 C px
14 4.642073 1 C s 365 -4.079160 13 C pz
189 -3.995568 7 C px 392 3.974824 14 C px
364 -3.824911 13 C py 335 3.662276 12 C py
Vector 100 Occ=0.000000D+00 E= 2.453621D-01
MO Center= -2.8D-01, -3.1D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.912934 1 C s 394 10.408818 14 C pz
392 8.253303 14 C px 160 -6.417020 6 C px
334 5.331477 12 C px 72 -4.943306 3 N s
189 4.658253 7 C px 17 3.898193 1 C pz
15 3.761999 1 C px 470 -3.711721 21 H s
Vector 101 Occ=0.000000D+00 E= 2.477768D-01
MO Center= 2.7D-01, 1.2D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.821239 1 C s 365 7.350625 13 C pz
15 4.901368 1 C px 218 4.753436 8 C px
246 -4.684048 9 N s 220 3.843270 8 C pz
275 3.445071 10 O s 363 2.997265 13 C px
10 2.902313 1 C s 43 -2.816315 2 O s
Vector 102 Occ=0.000000D+00 E= 2.542281D-01
MO Center= 7.3D-01, 5.5D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.696715 3 N s 10 5.338091 1 C s
160 -4.092316 6 C px 440 -3.501280 18 H s
362 3.455237 13 C s 43 -3.197969 2 O s
334 -3.122165 12 C px 191 2.930624 7 C pz
393 2.926897 14 C py 161 -2.873783 6 C py
Vector 103 Occ=0.000000D+00 E= 2.606202D-01
MO Center= -2.1D-01, -2.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.070650 1 C s 394 8.968302 14 C pz
392 5.652714 14 C px 17 3.897952 1 C pz
188 -3.805724 7 C s 191 3.817428 7 C pz
391 -3.697491 14 C s 72 3.609766 3 N s
334 -3.443443 12 C px 363 3.410318 13 C px
Vector 104 Occ=0.000000D+00 E= 2.664364D-01
MO Center= 4.8D-01, 7.2D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.956027 1 C s 160 -11.006818 6 C px
392 9.835653 14 C px 394 9.031429 14 C pz
334 -6.108045 12 C px 470 5.703155 21 H s
189 5.555855 7 C px 391 -5.119961 14 C s
72 -4.862190 3 N s 191 4.748521 7 C pz
Vector 105 Occ=0.000000D+00 E= 2.712360D-01
MO Center= 1.0D+00, -3.0D-01, 3.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.404679 9 N s 218 -11.991561 8 C px
14 -7.499423 1 C s 189 7.343237 7 C px
394 -6.914097 14 C pz 160 -5.143823 6 C px
73 4.503085 3 N px 220 -4.455017 8 C pz
72 4.402841 3 N s 130 -4.184397 5 O s
Vector 106 Occ=0.000000D+00 E= 2.753769D-01
MO Center= 7.1D-01, 4.6D-02, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.564908 1 C s 480 -4.134795 22 H s
15 3.381073 1 C px 394 3.395434 14 C pz
10 3.269749 1 C s 275 -2.907333 10 O s
219 -2.831738 8 C py 409 -2.400727 15 H s
43 -2.386140 2 O s 449 2.307637 19 H s
Vector 107 Occ=0.000000D+00 E= 2.815948D-01
MO Center= 9.9D-01, 1.5D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 16.859081 13 C pz 480 8.754616 22 H s
336 -8.386448 12 C pz 249 -6.388847 9 N pz
364 -6.324789 13 C py 220 6.147579 8 C pz
440 -4.833566 18 H s 394 -4.131805 14 C pz
161 -4.100118 6 C py 15 3.776597 1 C px
Vector 108 Occ=0.000000D+00 E= 2.855490D-01
MO Center= 4.7D-01, 2.7D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.135431 1 C s 246 10.615446 9 N s
218 -10.133495 8 C px 72 -7.260582 3 N s
220 -5.858759 8 C pz 365 -5.351571 13 C pz
334 5.263624 12 C px 10 5.164731 1 C s
394 4.468976 14 C pz 392 4.182663 14 C px
Vector 109 Occ=0.000000D+00 E= 2.908494D-01
MO Center= -5.7D-01, -3.0D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 7.237807 13 C pz 14 6.933653 1 C s
160 6.115587 6 C px 72 5.779474 3 N s
15 4.875205 1 C px 387 -4.762449 14 C s
218 4.039412 8 C px 480 3.799940 22 H s
191 3.739614 7 C pz 430 3.582327 17 H s
Vector 110 Occ=0.000000D+00 E= 2.950784D-01
MO Center= 6.0D-01, -4.6D-02, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.612018 8 C px 334 -9.466099 12 C px
189 -9.153758 7 C px 160 8.469855 6 C px
220 7.856078 8 C pz 363 7.011285 13 C px
15 6.564916 1 C px 392 -6.361192 14 C px
480 -5.981557 22 H s 191 -5.861478 7 C pz
Vector 111 Occ=0.000000D+00 E= 3.058324D-01
MO Center= 1.2D-01, 2.2D-01, 8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.618011 1 C s 74 7.812639 3 N py
365 7.815209 13 C pz 101 -6.469828 4 O s
392 6.199965 14 C px 130 5.756519 5 O s
75 -5.575248 3 N pz 246 5.491132 9 N s
161 -5.075190 6 C py 188 -4.525349 7 C s
Vector 112 Occ=0.000000D+00 E= 3.139223D-01
MO Center= 9.6D-02, -2.5D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.470759 1 C s 392 10.103029 14 C px
394 8.670897 14 C pz 334 5.475181 12 C px
160 -5.253946 6 C px 220 5.244146 8 C pz
246 -4.767983 9 N s 72 -4.251809 3 N s
470 -4.001436 21 H s 249 -3.865755 9 N pz
Vector 113 Occ=0.000000D+00 E= 3.168296D-01
MO Center= -4.1D-01, 6.4D-03, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 11.373558 7 C pz 246 9.783981 9 N s
14 -9.197000 1 C s 189 -8.542551 7 C px
394 7.808139 14 C pz 10 -7.355485 1 C s
440 -6.935170 18 H s 162 -6.820209 6 C pz
220 -6.747702 8 C pz 365 -5.979701 13 C pz
Vector 114 Occ=0.000000D+00 E= 3.183460D-01
MO Center= 2.4D-01, 1.6D-01, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.842990 8 C px 394 6.843370 14 C pz
392 6.016440 14 C px 219 -5.924717 8 C py
191 5.688798 7 C pz 440 -4.691448 18 H s
72 -4.415420 3 N s 189 -4.431262 7 C px
364 -4.089632 13 C py 335 3.549358 12 C py
Vector 115 Occ=0.000000D+00 E= 3.229457D-01
MO Center= 5.5D-01, -2.2D-03, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.901054 6 C px 189 -9.903232 7 C px
218 8.533981 8 C px 334 -7.155590 12 C px
392 -6.568786 14 C px 470 5.643487 21 H s
365 -5.581198 13 C pz 74 5.203440 3 N py
480 -4.583718 22 H s 394 -4.497992 14 C pz
Vector 116 Occ=0.000000D+00 E= 3.275947D-01
MO Center= 5.7D-01, 1.1D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.821635 1 C s 189 -6.420455 7 C px
218 6.355694 8 C px 247 -5.169960 9 N px
249 4.944227 9 N pz 334 -4.826829 12 C px
449 4.406783 19 H s 162 4.238053 6 C pz
75 -4.085358 3 N pz 365 4.053064 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.325250D-01
MO Center= -1.7D+00, -6.9D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.855136 3 N s 394 -6.501807 14 C pz
74 -5.747568 3 N py 161 5.492691 6 C py
160 5.139629 6 C px 130 -4.677227 5 O s
220 -3.661103 8 C pz 101 3.590098 4 O s
365 3.577655 13 C pz 246 3.464531 9 N s
Vector 118 Occ=0.000000D+00 E= 3.420647D-01
MO Center= 2.1D-01, -6.0D-02, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 14.109183 13 C pz 189 -11.583384 7 C px
218 11.036823 8 C px 246 10.099859 9 N s
480 9.522224 22 H s 191 -8.819941 7 C pz
336 -8.488263 12 C pz 160 8.185607 6 C px
394 -8.206130 14 C pz 304 -6.499786 11 O s
Vector 119 Occ=0.000000D+00 E= 3.439663D-01
MO Center= -1.1D+00, -1.9D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.596726 12 C px 189 6.967993 7 C px
73 6.640295 3 N px 155 -6.235606 6 C s
160 -6.061839 6 C px 470 -5.151472 21 H s
74 4.909847 3 N py 72 4.604077 3 N s
161 -3.978391 6 C py 393 3.777915 14 C py
Vector 120 Occ=0.000000D+00 E= 3.531644D-01
MO Center= 2.9D-01, 2.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.808887 7 C px 365 7.096648 13 C pz
220 6.476101 8 C pz 336 -6.159016 12 C pz
334 -5.276717 12 C px 72 4.877153 3 N s
246 -4.727882 9 N s 43 4.595447 2 O s
249 -4.306542 9 N pz 363 4.140778 13 C px
Vector 121 Occ=0.000000D+00 E= 3.583278D-01
MO Center= -8.5D-01, -1.9D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.482725 6 C px 394 -8.351209 14 C pz
189 -7.587329 7 C px 75 -6.083285 3 N pz
14 -5.752816 1 C s 190 5.775719 7 C py
43 -5.457758 2 O s 392 -5.133808 14 C px
130 4.944704 5 O s 73 -4.446263 3 N px
Vector 122 Occ=0.000000D+00 E= 3.661677D-01
MO Center= -3.6D-02, -7.1D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.207622 9 N s 162 9.354579 6 C pz
191 -7.058231 7 C pz 218 7.088399 8 C px
75 -6.973475 3 N pz 189 -6.818906 7 C px
394 -5.966983 14 C pz 304 -5.936321 11 O s
220 5.846365 8 C pz 248 5.397994 9 N py
Vector 123 Occ=0.000000D+00 E= 3.712856D-01
MO Center= -8.8D-02, -3.5D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.883799 9 N s 304 -8.935620 11 O s
249 6.401006 9 N pz 365 -6.086170 13 C pz
43 5.989630 2 O s 73 -5.488624 3 N px
394 5.331232 14 C pz 334 5.280239 12 C px
480 -5.143151 22 H s 190 4.504713 7 C py
Vector 124 Occ=0.000000D+00 E= 3.714724D-01
MO Center= -5.1D-01, 2.0D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.311064 6 C px 392 -13.425090 14 C px
162 -10.662718 6 C pz 334 -9.245143 12 C px
189 -8.814414 7 C px 218 7.854102 8 C px
43 -7.435751 2 O s 363 7.267166 13 C px
14 -7.154069 1 C s 365 -6.498433 13 C pz
Vector 125 Occ=0.000000D+00 E= 3.762554D-01
MO Center= -8.9D-01, -2.8D-01, -8.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.479259 6 C px 189 -12.388958 7 C px
334 -8.835761 12 C px 218 8.121133 8 C px
392 -7.569594 14 C px 394 -7.328806 14 C pz
365 7.276602 13 C pz 162 6.870634 6 C pz
75 -6.615044 3 N pz 363 6.597778 13 C px
Vector 126 Occ=0.000000D+00 E= 3.940686D-01
MO Center= 6.2D-01, -8.4D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.343056 10 O s 220 -6.901640 8 C pz
365 -6.204676 13 C pz 480 -5.623408 22 H s
248 -5.487776 9 N py 392 -5.483239 14 C px
336 5.260869 12 C pz 191 -5.173637 7 C pz
219 4.991609 8 C py 213 -4.577401 8 C s
Vector 127 Occ=0.000000D+00 E= 3.952900D-01
MO Center= -4.3D-02, 1.1D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.736811 8 C px 304 -6.459559 11 O s
392 6.448098 14 C px 394 6.187358 14 C pz
130 6.023320 5 O s 189 -5.764815 7 C px
247 -5.401012 9 N px 161 -5.345595 6 C py
75 -4.484122 3 N pz 73 -4.114125 3 N px
Vector 128 Occ=0.000000D+00 E= 4.028564D-01
MO Center= -1.4D+00, 8.5D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.556185 3 N s 160 11.079303 6 C px
101 -10.970099 4 O s 394 -7.682967 14 C pz
130 -6.891708 5 O s 218 6.291729 8 C px
189 -6.175186 7 C px 73 -5.462073 3 N px
191 -5.489184 7 C pz 387 5.273470 14 C s
Vector 129 Occ=0.000000D+00 E= 4.107086D-01
MO Center= -6.6D-01, 3.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.016036 3 N s 246 9.016175 9 N s
43 -6.140514 2 O s 304 -5.574844 11 O s
155 4.730244 6 C s 213 -4.649181 8 C s
101 -4.051517 4 O s 162 -3.907502 6 C pz
275 -3.767724 10 O s 365 3.706828 13 C pz
Vector 130 Occ=0.000000D+00 E= 4.133261D-01
MO Center= -2.4D-01, 1.6D-01, -6.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.437869 10 O s 72 -11.282466 3 N s
14 11.218849 1 C s 130 8.105651 5 O s
392 7.111718 14 C px 75 -6.154101 3 N pz
246 -5.769382 9 N s 160 -5.729493 6 C px
394 5.224958 14 C pz 46 -4.635474 2 O pz
Vector 131 Occ=0.000000D+00 E= 4.340029D-01
MO Center= 3.1D-01, -2.8D-01, 8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -19.284795 9 N s 72 19.179380 3 N s
304 15.478313 11 O s 160 11.183936 6 C px
275 8.354829 10 O s 101 -6.838438 4 O s
130 -6.774057 5 O s 73 -6.534215 3 N px
248 -4.629948 9 N py 392 -4.600155 14 C px
Vector 132 Occ=0.000000D+00 E= 4.370246D-01
MO Center= -1.6D-01, -1.6D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.741398 10 O s 189 -9.083545 7 C px
218 8.969409 8 C px 160 8.274986 6 C px
246 -8.010040 9 N s 101 -7.866665 4 O s
304 -6.744318 11 O s 247 -5.579532 9 N px
72 5.494042 3 N s 73 -4.836434 3 N px
Vector 133 Occ=0.000000D+00 E= 4.434996D-01
MO Center= -1.5D-01, -1.0D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.298199 3 N s 130 -11.222395 5 O s
304 -8.917102 11 O s 394 7.767713 14 C pz
480 -7.276282 22 H s 358 -7.007810 13 C s
162 -6.562084 6 C pz 365 -6.283991 13 C pz
75 5.175361 3 N pz 160 5.194358 6 C px
Vector 134 Occ=0.000000D+00 E= 4.494329D-01
MO Center= -1.7D+00, 8.4D-01, -2.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.684526 6 C px 72 6.537162 3 N s
393 4.250659 14 C py 130 -3.659998 5 O s
246 -3.605214 9 N s 161 -3.484042 6 C py
190 3.497858 7 C py 218 3.135286 8 C px
73 -3.088319 3 N px 387 3.030092 14 C s
Vector 135 Occ=0.000000D+00 E= 4.532294D-01
MO Center= 8.9D-01, 1.0D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.086373 9 N s 275 -13.886354 10 O s
392 11.264192 14 C px 14 10.283723 1 C s
160 -9.741040 6 C px 394 9.604515 14 C pz
329 -7.659941 12 C s 43 7.338529 2 O s
248 6.588587 9 N py 189 5.977870 7 C px
Vector 136 Occ=0.000000D+00 E= 4.660895D-01
MO Center= -3.8D-01, -1.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.308271 3 N s 160 14.047050 6 C px
101 -12.803311 4 O s 184 -8.646863 7 C s
387 -7.104370 14 C s 189 -6.563793 7 C px
155 -5.009178 6 C s 73 -4.521762 3 N px
246 4.332406 9 N s 333 -3.880177 12 C s
Vector 137 Occ=0.000000D+00 E= 4.819492D-01
MO Center= 6.4D-02, 2.7D-01, -9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.645762 9 N s 358 7.897011 13 C s
329 -7.760415 12 C s 184 -7.375193 7 C s
275 -6.774319 10 O s 220 -4.475477 8 C pz
304 -4.218362 11 O s 218 -3.837698 8 C px
15 -3.811427 1 C px 14 -3.734062 1 C s
Vector 138 Occ=0.000000D+00 E= 4.946814D-01
MO Center= -2.4D-02, 1.4D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.634640 5 O s 72 -10.045993 3 N s
184 8.472858 7 C s 74 8.012965 3 N py
101 -7.788122 4 O s 160 -5.427316 6 C px
392 5.338986 14 C px 394 5.314396 14 C pz
358 -4.673115 13 C s 449 4.032175 19 H s
Vector 139 Occ=0.000000D+00 E= 4.992902D-01
MO Center= -9.3D-01, -8.0D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.530814 4 O s 130 -14.121384 5 O s
74 -11.800379 3 N py 160 -8.106237 6 C px
73 7.669855 3 N px 75 7.121534 3 N pz
155 -6.708739 6 C s 161 5.787908 6 C py
72 -5.748887 3 N s 394 5.449397 14 C pz
Vector 140 Occ=0.000000D+00 E= 5.072676D-01
MO Center= 8.1D-01, 2.8D-02, -4.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 5.445029 14 C px 101 5.374858 4 O s
329 -5.056604 12 C s 14 4.996660 1 C s
130 -4.864332 5 O s 160 -4.489073 6 C px
365 4.217486 13 C pz 189 4.148421 7 C px
394 3.904602 14 C pz 74 -3.876768 3 N py
Vector 141 Occ=0.000000D+00 E= 5.203998D-01
MO Center= 3.8D-01, 1.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.493576 10 O s 184 5.655803 7 C s
155 -5.050233 6 C s 304 -4.502676 11 O s
218 3.944427 8 C px 189 -3.658621 7 C px
247 -3.267871 9 N px 439 3.098181 18 H s
336 2.852399 12 C pz 449 -2.853275 19 H s
Vector 142 Occ=0.000000D+00 E= 5.305884D-01
MO Center= 1.7D+00, -2.6D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.177725 11 O s 246 -7.309894 9 N s
329 6.756795 12 C s 358 -5.617375 13 C s
459 -5.185528 20 H s 387 4.024352 14 C s
365 -3.160958 13 C pz 15 -2.905090 1 C px
10 -2.745814 1 C s 214 2.675622 8 C px
Vector 143 Occ=0.000000D+00 E= 5.388596D-01
MO Center= -9.4D-02, 3.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.595049 4 O s 213 9.786834 8 C s
130 -8.565718 5 O s 246 -8.600302 9 N s
74 -7.154070 3 N py 304 5.043204 11 O s
73 4.590049 3 N px 75 4.476301 3 N pz
189 3.787450 7 C px 161 3.498021 6 C py
Vector 144 Occ=0.000000D+00 E= 5.459064D-01
MO Center= 2.8D-01, 3.8D-02, -8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.465797 9 N s 358 7.130178 13 C s
329 -5.231877 12 C s 304 -4.773251 11 O s
43 -4.609916 2 O s 390 -4.608452 14 C pz
185 -4.301802 7 C px 275 -4.316372 10 O s
365 4.230303 13 C pz 158 -4.114852 6 C pz
Vector 145 Occ=0.000000D+00 E= 5.492809D-01
MO Center= -3.8D-01, -1.3D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.721831 5 O s 101 11.277412 4 O s
246 10.263182 9 N s 213 -8.663122 8 C s
74 -8.604988 3 N py 155 7.465707 6 C s
275 -6.379484 10 O s 75 5.717467 3 N pz
218 -4.486649 8 C px 160 -3.785489 6 C px
Vector 146 Occ=0.000000D+00 E= 5.611292D-01
MO Center= -6.5D-01, 9.0D-01, -2.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.700061 1 C s 392 4.574472 14 C px
213 3.951728 8 C s 419 -3.838509 16 H s
6 -3.797771 1 C s 387 -3.420414 14 C s
394 3.240809 14 C pz 480 -2.811438 22 H s
409 -2.666836 15 H s 365 -2.489607 13 C pz
Vector 147 Occ=0.000000D+00 E= 5.652521D-01
MO Center= 1.1D+00, 2.8D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.989280 1 C s 304 -4.849472 11 O s
246 4.600238 9 N s 392 4.439281 14 C px
394 4.363287 14 C pz 72 4.338659 3 N s
155 -2.886292 6 C s 336 -2.525447 12 C pz
218 -2.464798 8 C px 160 -2.432682 6 C px
Vector 148 Occ=0.000000D+00 E= 5.749775D-01
MO Center= -4.4D-02, 5.0D-01, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.933998 1 C s 72 -8.133477 3 N s
365 8.147967 13 C pz 213 6.858921 8 C s
329 -5.831881 12 C s 162 4.016884 6 C pz
160 -3.465057 6 C px 130 3.277351 5 O s
246 -3.172785 9 N s 218 3.109970 8 C px
Vector 149 Occ=0.000000D+00 E= 5.761199D-01
MO Center= 1.1D-02, -4.2D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.690817 6 C s 449 -4.316868 19 H s
74 4.037932 3 N py 10 -3.653770 1 C s
101 -2.935657 4 O s 358 -2.575274 13 C s
130 2.556445 5 O s 304 -2.335739 11 O s
161 -2.300539 6 C py 275 2.197612 10 O s
Vector 150 Occ=0.000000D+00 E= 5.802011D-01
MO Center= -5.0D-01, 5.7D-01, -2.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.093562 1 C s 72 -5.032933 3 N s
304 4.624563 11 O s 213 3.367586 8 C s
246 -3.382602 9 N s 419 -3.338899 16 H s
130 3.245150 5 O s 161 -3.157013 6 C py
329 -3.104994 12 C s 334 -3.019552 12 C px
Vector 151 Occ=0.000000D+00 E= 5.933655D-01
MO Center= -1.0D-01, 1.6D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.764288 9 N s 394 -8.397204 14 C pz
213 8.097830 8 C s 10 6.271709 1 C s
14 -5.461686 1 C s 162 4.326870 6 C pz
480 4.030894 22 H s 429 -3.598091 17 H s
184 -3.569153 7 C s 248 -3.403033 9 N py
Vector 152 Occ=0.000000D+00 E= 5.945249D-01
MO Center= 1.0D+00, 1.3D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.429102 14 C s 392 -8.068517 14 C px
394 -7.957494 14 C pz 72 -7.123657 3 N s
184 -6.630800 7 C s 101 6.526387 4 O s
14 -6.306341 1 C s 162 5.257187 6 C pz
329 -4.861066 12 C s 334 -4.566265 12 C px
Vector 153 Occ=0.000000D+00 E= 6.070630D-01
MO Center= -3.1D-01, 3.4D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.964187 1 C s 14 11.049454 1 C s
213 -8.908002 8 C s 43 -6.987464 2 O s
155 -6.523371 6 C s 246 6.432035 9 N s
387 5.243096 14 C s 365 -5.132691 13 C pz
480 -4.317582 22 H s 409 -4.228459 15 H s
Vector 154 Occ=0.000000D+00 E= 6.213970D-01
MO Center= -3.3D-01, 4.0D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.732591 3 N s 358 7.699107 13 C s
10 -7.072234 1 C s 155 -6.296511 6 C s
14 -5.919968 1 C s 213 5.897844 8 C s
246 -5.797635 9 N s 392 -5.665639 14 C px
304 5.150000 11 O s 363 5.115895 13 C px
Vector 155 Occ=0.000000D+00 E= 6.307152D-01
MO Center= 1.5D-01, 2.2D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.795155 1 C s 10 10.324546 1 C s
387 -5.658272 14 C s 155 5.530765 6 C s
304 5.510548 11 O s 46 4.805183 2 O pz
189 4.783277 7 C px 334 4.301689 12 C px
246 -4.207902 9 N s 249 -4.223923 9 N pz
Vector 156 Occ=0.000000D+00 E= 6.332232D-01
MO Center= 5.7D-01, -5.4D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.836053 3 N s 304 -9.474386 11 O s
246 8.681890 9 N s 160 8.333950 6 C px
213 -7.957010 8 C s 218 6.741825 8 C px
189 -6.655032 7 C px 365 -6.284633 13 C pz
358 5.950587 13 C s 387 -5.975465 14 C s
Vector 157 Occ=0.000000D+00 E= 6.387650D-01
MO Center= -5.1D-02, 5.4D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.757773 14 C s 365 8.861380 13 C pz
43 -7.301601 2 O s 334 -6.410228 12 C px
394 -6.432429 14 C pz 72 6.023158 3 N s
213 -5.826604 8 C s 218 5.482460 8 C px
246 5.227892 9 N s 392 -4.979496 14 C px
Vector 158 Occ=0.000000D+00 E= 6.450654D-01
MO Center= 2.9D-01, 4.3D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.842821 13 C s 160 6.624123 6 C px
155 6.233933 6 C s 14 6.019283 1 C s
387 -5.790426 14 C s 394 5.212598 14 C pz
365 -5.001509 13 C pz 480 -4.877605 22 H s
162 -4.089900 6 C pz 363 3.927618 13 C px
Vector 159 Occ=0.000000D+00 E= 6.503602D-01
MO Center= 4.9D-01, 2.5D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.575951 3 N s 213 10.381880 8 C s
246 -9.645570 9 N s 155 -7.474678 6 C s
387 7.347059 14 C s 304 6.626113 11 O s
358 -4.093067 13 C s 130 -3.510699 5 O s
191 3.163860 7 C pz 248 -3.046479 9 N py
Vector 160 Occ=0.000000D+00 E= 6.529555D-01
MO Center= -2.2D-01, 1.5D-01, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.963269 14 C s 14 -5.665383 1 C s
155 -4.419860 6 C s 72 4.345609 3 N s
160 4.174410 6 C px 358 4.007610 13 C s
365 -3.990545 13 C pz 130 -3.899228 5 O s
392 -3.543298 14 C px 46 -3.412323 2 O pz
Vector 161 Occ=0.000000D+00 E= 6.668824D-01
MO Center= 2.4D-01, -2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 6.433448 7 C pz 155 -5.810519 6 C s
439 -4.595188 18 H s 220 -3.667407 8 C pz
387 3.420571 14 C s 10 3.095493 1 C s
440 -3.102588 18 H s 336 3.069169 12 C pz
184 2.958322 7 C s 187 2.867154 7 C pz
Vector 162 Occ=0.000000D+00 E= 6.730852D-01
MO Center= 7.8D-01, 8.3D-02, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 9.103598 7 C pz 155 8.280025 6 C s
72 -6.042053 3 N s 394 6.005140 14 C pz
220 -5.315604 8 C pz 439 -5.217426 18 H s
334 -4.864912 12 C px 336 4.739591 12 C pz
365 -4.551592 13 C pz 440 -4.490040 18 H s
Vector 163 Occ=0.000000D+00 E= 6.825700D-01
MO Center= 2.4D-01, 1.1D-01, -5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.176832 14 C s 72 7.398166 3 N s
334 6.898042 12 C px 394 -5.817618 14 C pz
358 -5.592855 13 C s 191 -5.404349 7 C pz
43 -4.933413 2 O s 130 -4.199640 5 O s
184 -4.031596 7 C s 213 4.044979 8 C s
Vector 164 Occ=0.000000D+00 E= 6.964829D-01
MO Center= 6.5D-01, -1.7D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.646529 8 C s 387 8.359435 14 C s
14 6.346321 1 C s 358 -5.979646 13 C s
72 -4.174875 3 N s 394 3.655043 14 C pz
392 3.519708 14 C px 249 3.271217 9 N pz
329 -3.030757 12 C s 218 2.737590 8 C px
Vector 165 Occ=0.000000D+00 E= 7.128504D-01
MO Center= 1.0D+00, 8.9D-02, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.362146 12 C s 14 -8.136911 1 C s
365 -7.245213 13 C pz 334 6.974191 12 C px
218 -6.778790 8 C px 220 -5.017435 8 C pz
387 4.889414 14 C s 246 4.838914 9 N s
43 -4.493390 2 O s 249 3.933358 9 N pz
Vector 166 Occ=0.000000D+00 E= 7.154934D-01
MO Center= -7.0D-02, 3.9D-02, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.267898 13 C s 155 -6.716292 6 C s
246 -6.452227 9 N s 213 5.592897 8 C s
329 -5.094141 12 C s 218 4.654272 8 C px
160 3.472529 6 C px 390 3.062392 14 C pz
68 2.941659 3 N s 189 -2.943199 7 C px
Vector 167 Occ=0.000000D+00 E= 7.317405D-01
MO Center= 2.3D-01, -7.8D-02, -5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.510451 8 C px 329 4.563050 12 C s
246 -4.430433 9 N s 358 -4.268506 13 C s
189 -4.208549 7 C px 68 3.974727 3 N s
359 -3.611117 13 C px 155 3.520308 6 C s
72 -3.287998 3 N s 440 -3.263156 18 H s
Vector 168 Occ=0.000000D+00 E= 7.372871D-01
MO Center= 6.1D-02, -9.2D-02, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.065354 3 N s 329 -5.790701 12 C s
72 -5.453661 3 N s 155 5.416387 6 C s
218 4.024025 8 C px 189 -3.924670 7 C px
242 3.548150 9 N s 358 3.021766 13 C s
191 2.329001 7 C pz 440 -2.164381 18 H s
Vector 169 Occ=0.000000D+00 E= 7.429042D-01
MO Center= 4.0D-01, 9.1D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.524858 14 C s 10 7.132530 1 C s
68 5.434540 3 N s 365 -5.424544 13 C pz
155 -4.331487 6 C s 246 4.244047 9 N s
220 -4.205126 8 C pz 358 -3.843796 13 C s
184 -3.498108 7 C s 43 -3.458226 2 O s
Vector 170 Occ=0.000000D+00 E= 7.514795D-01
MO Center= 4.2D-01, 3.7D-01, -6.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.027780 13 C s 10 -7.985255 1 C s
329 -5.785620 12 C s 218 -5.596528 8 C px
184 4.952412 7 C s 334 4.626900 12 C px
189 4.278164 7 C px 304 4.128650 11 O s
43 3.958141 2 O s 46 -3.673386 2 O pz
Vector 171 Occ=0.000000D+00 E= 7.603100D-01
MO Center= -2.1D-01, 9.0D-02, -2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.916410 8 C s 72 6.197217 3 N s
387 -5.676902 14 C s 10 -5.201745 1 C s
46 -4.369492 2 O pz 158 -3.677600 6 C pz
185 -3.607824 7 C px 218 3.594492 8 C px
191 3.428188 7 C pz 365 3.434308 13 C pz
Vector 172 Occ=0.000000D+00 E= 7.817811D-01
MO Center= -8.5D-02, 6.9D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.433586 7 C s 10 8.905143 1 C s
155 -6.699434 6 C s 218 -5.717848 8 C px
329 -5.306139 12 C s 189 5.129448 7 C px
304 4.786337 11 O s 358 4.372298 13 C s
43 -4.145722 2 O s 187 -3.354796 7 C pz
Vector 173 Occ=0.000000D+00 E= 7.839083D-01
MO Center= 5.8D-01, -1.2D-01, 7.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.514305 6 C s 329 -9.950568 12 C s
387 -8.768685 14 C s 184 -8.246798 7 C s
246 7.456812 9 N s 358 7.096126 13 C s
43 6.014878 2 O s 218 -4.858739 8 C px
334 4.615237 12 C px 72 -4.357227 3 N s
Vector 174 Occ=0.000000D+00 E= 7.903088D-01
MO Center= 4.7D-01, -5.9D-02, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.164482 8 C s 184 -7.718504 7 C s
387 -6.578283 14 C s 155 5.286060 6 C s
329 -4.335770 12 C s 365 3.853571 13 C pz
68 -3.241964 3 N s 358 3.011686 13 C s
359 -2.668914 13 C px 242 -2.523060 9 N s
Vector 175 Occ=0.000000D+00 E= 7.984062D-01
MO Center= 1.2D+00, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.328299 1 C s 242 9.170143 9 N s
329 -8.324001 12 C s 43 -7.747928 2 O s
213 5.358969 8 C s 216 -5.284716 8 C pz
387 4.296146 14 C s 394 -4.290801 14 C pz
358 4.212302 13 C s 14 -3.730442 1 C s
Vector 176 Occ=0.000000D+00 E= 8.151583D-01
MO Center= -5.9D-01, -1.1D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.452727 3 N s 358 6.192567 13 C s
213 5.766968 8 C s 10 -4.487862 1 C s
68 -4.257155 3 N s 184 -3.842454 7 C s
46 -3.772601 2 O pz 329 -3.416634 12 C s
394 -3.192980 14 C pz 155 -2.735546 6 C s
Vector 177 Occ=0.000000D+00 E= 8.229737D-01
MO Center= -9.7D-02, 1.5D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.746515 7 C s 387 4.606307 14 C s
216 -4.110197 8 C pz 214 3.983934 8 C px
10 3.515511 1 C s 155 -3.392952 6 C s
185 3.296093 7 C px 158 3.228460 6 C pz
329 -3.085045 12 C s 101 -3.039732 4 O s
Vector 178 Occ=0.000000D+00 E= 8.336434D-01
MO Center= 9.7D-01, 8.0D-02, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.464652 7 C s 213 -9.596973 8 C s
10 -8.714524 1 C s 155 -6.821442 6 C s
214 6.216458 8 C px 46 -5.346267 2 O pz
246 5.344814 9 N s 394 4.303546 14 C pz
242 -4.173194 9 N s 43 3.886826 2 O s
Vector 179 Occ=0.000000D+00 E= 8.475228D-01
MO Center= 5.4D-01, -1.8D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.010780 9 N s 387 7.927501 14 C s
43 -7.380298 2 O s 68 -5.881252 3 N s
10 5.723782 1 C s 358 -5.542399 13 C s
394 -4.963023 14 C pz 242 -4.693294 9 N s
392 -3.311902 14 C px 390 -2.976235 14 C pz
Vector 180 Occ=0.000000D+00 E= 8.522513D-01
MO Center= -2.3D-01, -1.4D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.326780 13 C s 329 -9.332075 12 C s
184 -8.737992 7 C s 213 8.574446 8 C s
156 7.243012 6 C px 68 6.090812 3 N s
189 -6.032362 7 C px 72 -5.931701 3 N s
246 5.916582 9 N s 160 4.343489 6 C px
Vector 181 Occ=0.000000D+00 E= 8.564308D-01
MO Center= 1.2D+00, -2.0D-01, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.313366 8 C s 246 -4.329886 9 N s
242 3.814483 9 N s 271 -3.521027 10 O s
68 -3.308138 3 N s 329 -3.321481 12 C s
216 -3.290294 8 C pz 218 2.982746 8 C px
304 2.833829 11 O s 387 2.811303 14 C s
Vector 182 Occ=0.000000D+00 E= 8.624709D-01
MO Center= 4.2D-01, 9.5D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.914519 12 C s 10 -9.222977 1 C s
43 6.176034 2 O s 358 -6.008929 13 C s
68 5.249323 3 N s 216 5.271278 8 C pz
246 4.703411 9 N s 14 4.654694 1 C s
158 -4.466786 6 C pz 185 -4.141026 7 C px
Vector 183 Occ=0.000000D+00 E= 8.744217D-01
MO Center= -3.5D-01, -2.3D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.819696 8 C pz 158 -6.880541 6 C pz
185 -6.505632 7 C px 390 -6.302502 14 C pz
332 6.158237 12 C pz 329 5.667677 12 C s
359 5.079691 13 C px 246 -4.241553 9 N s
388 3.785906 14 C px 304 3.748684 11 O s
Vector 184 Occ=0.000000D+00 E= 8.817033D-01
MO Center= -7.1D-03, 2.7D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.053868 6 C s 72 5.734434 3 N s
213 4.292175 8 C s 332 -3.398586 12 C pz
390 3.383839 14 C pz 130 -3.089820 5 O s
246 -3.038028 9 N s 218 2.903777 8 C px
329 -2.654238 12 C s 184 2.488161 7 C s
Vector 185 Occ=0.000000D+00 E= 8.949150D-01
MO Center= -3.3D-01, 3.5D-02, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.415653 1 C s 43 -12.031253 2 O s
72 9.087429 3 N s 358 7.332600 13 C s
394 -7.268549 14 C pz 160 6.914349 6 C px
387 5.612387 14 C s 359 4.530356 13 C px
332 4.478162 12 C pz 189 -4.217678 7 C px
Vector 186 Occ=0.000000D+00 E= 9.101362D-01
MO Center= -1.3D-01, 1.5D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.014277 12 C s 184 6.738820 7 C s
68 -6.074646 3 N s 155 -5.693707 6 C s
156 -5.707704 6 C px 216 -5.137459 8 C pz
390 5.079141 14 C pz 332 -4.728425 12 C pz
72 4.031669 3 N s 213 3.416037 8 C s
Vector 187 Occ=0.000000D+00 E= 9.235276D-01
MO Center= -3.9D-01, -9.6D-02, -1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.724730 7 C s 156 -6.571223 6 C px
130 4.895853 5 O s 155 -4.805590 6 C s
388 4.735261 14 C px 189 -4.541358 7 C px
187 -4.509525 7 C pz 242 -4.499026 9 N s
75 -3.916675 3 N pz 361 3.917074 13 C pz
Vector 188 Occ=0.000000D+00 E= 9.346455D-01
MO Center= 4.5D-01, -9.8D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.657407 9 N s 304 -4.293544 11 O s
10 -3.734894 1 C s 358 -3.629549 13 C s
156 2.780210 6 C px 14 2.739380 1 C s
213 -2.720798 8 C s 216 -2.677628 8 C pz
359 -2.553757 13 C px 332 -2.528887 12 C pz
Vector 189 Occ=0.000000D+00 E= 9.472153D-01
MO Center= 9.0D-01, -8.7D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.224992 7 C s 72 -7.406237 3 N s
10 -5.287208 1 C s 43 4.495722 2 O s
246 4.238182 9 N s 214 3.868472 8 C px
304 -3.864046 11 O s 101 3.739495 4 O s
271 3.522452 10 O s 394 3.438752 14 C pz
Vector 190 Occ=0.000000D+00 E= 9.660482D-01
MO Center= 4.7D-01, 2.7D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 11.174934 14 C px 359 8.811833 13 C px
358 -8.344803 13 C s 158 -7.451513 6 C pz
332 6.083998 12 C pz 184 5.440538 7 C s
43 4.694226 2 O s 156 -4.257949 6 C px
390 -4.171286 14 C pz 185 -3.999920 7 C px
Vector 191 Occ=0.000000D+00 E= 9.729265D-01
MO Center= 2.1D-01, -1.8D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.520724 7 C s 358 -7.433851 13 C s
158 -6.238434 6 C pz 388 4.909636 14 C px
387 -4.517213 14 C s 185 -4.257364 7 C px
156 -4.100157 6 C px 218 3.871748 8 C px
390 -3.873899 14 C pz 213 -3.592959 8 C s
Vector 192 Occ=0.000000D+00 E= 9.791545D-01
MO Center= 6.9D-01, 2.3D-01, 5.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.572315 14 C s 358 -5.061045 13 C s
329 4.244964 12 C s 68 -3.797121 3 N s
158 3.612349 6 C pz 10 -3.295397 1 C s
271 3.235696 10 O s 72 3.177334 3 N s
246 3.146530 9 N s 242 -2.896238 9 N s
Vector 193 Occ=0.000000D+00 E= 9.955760D-01
MO Center= 7.3D-01, -1.9D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.155142 8 C s 246 7.419692 9 N s
304 -5.493498 11 O s 184 -5.230610 7 C s
68 -4.923569 3 N s 158 4.209024 6 C pz
329 -3.939736 12 C s 330 3.800119 12 C px
214 -3.604332 8 C px 275 -3.577486 10 O s
Vector 194 Occ=0.000000D+00 E= 1.002898D+00
MO Center= 2.2D-01, 2.5D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.438011 1 C s 246 5.152761 9 N s
358 -5.145229 13 C s 189 -4.813173 7 C px
304 -4.606598 11 O s 218 4.291002 8 C px
329 4.285402 12 C s 160 4.187469 6 C px
46 3.317189 2 O pz 361 -3.317316 13 C pz
Vector 195 Occ=0.000000D+00 E= 1.004786D+00
MO Center= -6.8D-03, 1.5D-01, -5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.127513 14 C px 358 -5.215976 13 C s
10 4.857805 1 C s 155 4.400003 6 C s
185 -4.291927 7 C px 216 3.975750 8 C pz
68 -3.661285 3 N s 213 3.636740 8 C s
329 3.380103 12 C s 156 -3.129446 6 C px
Vector 196 Occ=0.000000D+00 E= 1.033608D+00
MO Center= 3.4D-01, 1.3D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.769417 14 C s 155 -12.312491 6 C s
358 -10.142175 13 C s 158 9.347960 6 C pz
390 8.277291 14 C pz 242 -6.778244 9 N s
329 5.866989 12 C s 361 -5.009683 13 C pz
214 4.807181 8 C px 157 -4.733078 6 C py
Vector 197 Occ=0.000000D+00 E= 1.041318D+00
MO Center= 1.3D+00, -7.5D-02, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.134672 6 C s 242 4.835326 9 N s
156 4.695013 6 C px 300 -4.582702 11 O s
216 -4.019936 8 C pz 387 -3.554891 14 C s
304 3.475404 11 O s 358 3.458342 13 C s
332 -3.395161 12 C pz 185 3.376755 7 C px
Vector 198 Occ=0.000000D+00 E= 1.052032D+00
MO Center= -1.5D-01, 2.7D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.841681 8 C s 304 -4.386380 11 O s
242 -3.735485 9 N s 387 -3.395370 14 C s
332 -3.340445 12 C pz 365 3.282293 13 C pz
359 -3.068139 13 C px 246 3.001861 9 N s
388 -2.824890 14 C px 300 2.771027 11 O s
Vector 199 Occ=0.000000D+00 E= 1.061212D+00
MO Center= 1.5D-01, 2.2D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.542678 6 C s 387 -5.543347 14 C s
242 -5.345151 9 N s 388 -4.903237 14 C px
390 -4.290675 14 C pz 394 -4.114921 14 C pz
329 3.812904 12 C s 330 -3.454906 12 C px
10 -3.040685 1 C s 158 -2.976879 6 C pz
Vector 200 Occ=0.000000D+00 E= 1.072160D+00
MO Center= -7.4D-01, 1.3D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.312178 14 C s 155 -7.432210 6 C s
213 -7.411121 8 C s 329 6.332508 12 C s
358 -6.095380 13 C s 216 5.736379 8 C pz
332 4.463611 12 C pz 359 4.272086 13 C px
275 -3.338248 10 O s 214 3.019919 8 C px
Vector 201 Occ=0.000000D+00 E= 1.078038D+00
MO Center= -6.1D-01, 2.4D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.521300 14 C s 155 -12.203500 6 C s
213 -10.378720 8 C s 184 10.053716 7 C s
156 -6.956511 6 C px 158 6.794517 6 C pz
187 -5.926152 7 C pz 68 -5.404224 3 N s
329 5.252327 12 C s 160 -4.902739 6 C px
Vector 202 Occ=0.000000D+00 E= 1.087368D+00
MO Center= 5.2D-01, -2.0D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 14.411895 14 C s 213 -10.182677 8 C s
155 -9.110950 6 C s 358 -6.401108 13 C s
158 6.034715 6 C pz 390 5.271320 14 C pz
185 4.995897 7 C px 242 4.972284 9 N s
216 -4.593427 8 C pz 361 -4.555907 13 C pz
Vector 203 Occ=0.000000D+00 E= 1.090221D+00
MO Center= -3.1D-01, 2.8D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.509912 6 C s 387 -5.503000 14 C s
213 5.220991 8 C s 358 5.176175 13 C s
184 -5.054430 7 C s 68 4.217506 3 N s
304 3.882661 11 O s 214 -3.551550 8 C px
246 -3.297099 9 N s 329 -2.822164 12 C s
Vector 204 Occ=0.000000D+00 E= 1.102948D+00
MO Center= -1.8D-01, 1.8D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.407964 9 N s 72 -5.038479 3 N s
214 -5.048233 8 C px 358 4.905509 13 C s
216 -4.467442 8 C pz 275 -3.746474 10 O s
387 -3.562193 14 C s 246 3.436349 9 N s
330 3.306139 12 C px 130 3.236739 5 O s
Vector 205 Occ=0.000000D+00 E= 1.110587D+00
MO Center= 5.1D-01, 2.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.595162 8 C s 387 -12.173974 14 C s
155 10.546705 6 C s 329 -10.016867 12 C s
184 -7.397049 7 C s 275 7.063883 10 O s
242 -6.043873 9 N s 246 -5.743906 9 N s
358 5.548643 13 C s 332 -5.243034 12 C pz
Vector 206 Occ=0.000000D+00 E= 1.113875D+00
MO Center= 1.6D-01, 4.9D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.085634 6 C s 329 -9.882870 12 C s
304 7.516453 11 O s 387 -5.825061 14 C s
184 -5.569661 7 C s 218 -4.399014 8 C px
213 4.340119 8 C s 358 3.813390 13 C s
68 -3.622529 3 N s 189 3.626681 7 C px
Vector 207 Occ=0.000000D+00 E= 1.122233D+00
MO Center= 2.0D-01, -2.6D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.726000 7 C s 329 22.256985 12 C s
213 -20.120662 8 C s 358 -19.746395 13 C s
387 15.315991 14 C s 155 -14.287512 6 C s
214 12.634555 8 C px 330 -11.151052 12 C px
187 -8.669692 7 C pz 361 -8.061535 13 C pz
Vector 208 Occ=0.000000D+00 E= 1.129415D+00
MO Center= -1.8D-01, -1.4D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.218939 3 N s 184 -6.448126 7 C s
130 -5.729063 5 O s 155 4.940949 6 C s
246 4.804148 9 N s 185 4.443519 7 C px
242 4.290321 9 N s 187 4.064296 7 C pz
216 -4.013280 8 C pz 156 3.966040 6 C px
Vector 209 Occ=0.000000D+00 E= 1.133737D+00
MO Center= -1.4D+00, -1.5D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.112521 13 C s 72 7.973788 3 N s
160 7.127807 6 C px 43 -6.919840 2 O s
392 -5.192814 14 C px 10 4.941879 1 C s
329 -4.616487 12 C s 213 4.276428 8 C s
155 -4.223102 6 C s 388 -3.880367 14 C px
Vector 210 Occ=0.000000D+00 E= 1.144717D+00
MO Center= -8.0D-01, 3.2D-02, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.869260 13 C s 387 -9.297090 14 C s
184 -8.667072 7 C s 155 8.343707 6 C s
329 -7.395868 12 C s 72 6.303726 3 N s
101 -5.730503 4 O s 156 4.847476 6 C px
213 4.840100 8 C s 187 4.384949 7 C pz
Vector 211 Occ=0.000000D+00 E= 1.157156D+00
MO Center= 1.7D+00, 2.6D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.267356 9 N s 304 -10.621599 11 O s
242 8.886509 9 N s 184 -7.704674 7 C s
275 -6.285864 10 O s 214 -5.206927 8 C px
392 4.857771 14 C px 187 4.411983 7 C pz
394 4.195719 14 C pz 300 3.965133 11 O s
Vector 212 Occ=0.000000D+00 E= 1.162522D+00
MO Center= 1.5D-01, 2.5D-01, -4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -22.367351 13 C s 184 22.142409 7 C s
155 -18.044522 6 C s 387 16.992965 14 C s
213 -11.665064 8 C s 187 -8.956822 7 C pz
156 -8.330914 6 C px 329 8.174603 12 C s
361 -8.013573 13 C pz 388 7.429720 14 C px
Vector 213 Occ=0.000000D+00 E= 1.172975D+00
MO Center= 2.8D-01, -2.7D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.539817 8 C s 387 -11.802389 14 C s
329 -11.153293 12 C s 358 9.552015 13 C s
72 -8.747628 3 N s 160 -6.460287 6 C px
185 -6.084274 7 C px 304 5.925061 11 O s
275 -5.493575 10 O s 101 5.137254 4 O s
Vector 214 Occ=0.000000D+00 E= 1.178271D+00
MO Center= -8.4D-01, -2.1D-01, -8.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.984815 7 C s 213 -5.714338 8 C s
387 5.703869 14 C s 155 -5.365982 6 C s
101 5.216120 4 O s 126 -3.961050 5 O s
156 -3.951583 6 C px 187 -3.882988 7 C pz
214 3.649196 8 C px 74 -3.346599 3 N py
Vector 215 Occ=0.000000D+00 E= 1.181678D+00
MO Center= -9.6D-01, 7.3D-02, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.885793 7 C s 329 -6.314538 12 C s
101 5.941642 4 O s 130 -5.939261 5 O s
155 5.828322 6 C s 156 -4.148060 6 C px
387 -4.138103 14 C s 14 3.458267 1 C s
74 -3.467782 3 N py 358 -3.249581 13 C s
Vector 216 Occ=0.000000D+00 E= 1.195846D+00
MO Center= -1.1D+00, 2.4D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.207680 9 N s 155 8.061046 6 C s
304 -7.969936 11 O s 358 -5.403459 13 C s
101 -4.906231 4 O s 390 -4.766054 14 C pz
387 -4.000464 14 C s 213 -3.348715 8 C s
300 3.190861 11 O s 275 -2.938495 10 O s
Vector 217 Occ=0.000000D+00 E= 1.210227D+00
MO Center= -4.1D-01, -6.4D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.886785 3 N s 358 -10.087578 13 C s
329 8.777207 12 C s 130 -7.372901 5 O s
160 5.306444 6 C px 101 -4.621669 4 O s
97 4.333589 4 O s 10 3.977708 1 C s
330 -3.966478 12 C px 158 -3.777133 6 C pz
Vector 218 Occ=0.000000D+00 E= 1.216281D+00
MO Center= 1.1D+00, 2.1D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -12.453790 7 C s 155 12.032921 6 C s
213 12.058871 8 C s 214 -5.148472 8 C px
187 4.818925 7 C pz 390 -4.702998 14 C pz
329 -4.443814 12 C s 332 -3.643551 12 C pz
72 3.402458 3 N s 480 2.986582 22 H s
Vector 219 Occ=0.000000D+00 E= 1.220237D+00
MO Center= -4.4D-01, -2.3D-03, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.724775 12 C s 387 -8.438038 14 C s
72 -5.979693 3 N s 184 -5.802878 7 C s
10 5.190864 1 C s 130 4.608642 5 O s
275 -4.445278 10 O s 216 4.321941 8 C pz
359 -3.706360 13 C px 242 -3.339879 9 N s
Vector 220 Occ=0.000000D+00 E= 1.227082D+00
MO Center= -1.4D-01, -7.4D-03, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.116114 12 C s 358 -21.264505 13 C s
184 19.889983 7 C s 246 -13.469267 9 N s
330 -11.467621 12 C px 214 10.519053 8 C px
213 -10.401625 8 C s 101 8.908858 4 O s
155 -8.416231 6 C s 72 -7.736985 3 N s
Vector 221 Occ=0.000000D+00 E= 1.241841D+00
MO Center= 8.9D-01, 1.2D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.787212 6 C s 246 -9.831363 9 N s
184 -8.276549 7 C s 156 6.257358 6 C px
304 5.952487 11 O s 329 -5.972732 12 C s
101 -5.848663 4 O s 185 5.735744 7 C px
390 -4.363614 14 C pz 187 4.008741 7 C pz
Vector 222 Occ=0.000000D+00 E= 1.247445D+00
MO Center= 1.4D-01, -3.0D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.557567 5 O s 275 8.029410 10 O s
358 -7.932455 13 C s 184 7.415538 7 C s
72 -6.455353 3 N s 185 -5.558867 7 C px
242 5.542462 9 N s 214 -5.436658 8 C px
158 -5.247760 6 C pz 156 -5.153812 6 C px
Vector 223 Occ=0.000000D+00 E= 1.255241D+00
MO Center= 2.1D-01, -1.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.564684 3 N s 158 -6.785535 6 C pz
130 -6.735192 5 O s 329 -6.732467 12 C s
275 -6.344154 10 O s 358 6.053903 13 C s
390 -5.972010 14 C pz 97 5.032448 4 O s
271 4.572513 10 O s 387 -4.270821 14 C s
Vector 224 Occ=0.000000D+00 E= 1.267478D+00
MO Center= -6.2D-01, 1.9D-01, -8.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 32.827835 14 C s 213 -18.675099 8 C s
329 16.908269 12 C s 155 -16.600964 6 C s
358 -12.564831 13 C s 184 11.001111 7 C s
158 10.770158 6 C pz 390 10.635949 14 C pz
361 -7.636657 13 C pz 156 -7.149149 6 C px
Vector 225 Occ=0.000000D+00 E= 1.268532D+00
MO Center= -2.4D-01, 1.1D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 16.931772 12 C s 184 16.369690 7 C s
213 -13.305518 8 C s 358 -9.680411 13 C s
10 -7.571206 1 C s 156 -7.283047 6 C px
216 6.923930 8 C pz 388 6.872796 14 C px
332 5.449596 12 C pz 187 -5.272606 7 C pz
Vector 226 Occ=0.000000D+00 E= 1.276192D+00
MO Center= 7.8D-02, 8.8D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.711994 6 C s 329 -17.650395 12 C s
213 16.318991 8 C s 358 16.400467 13 C s
184 -15.921101 7 C s 387 -15.395450 14 C s
156 10.427623 6 C px 72 -8.897169 3 N s
101 8.749512 4 O s 246 8.502650 9 N s
Vector 227 Occ=0.000000D+00 E= 1.280972D+00
MO Center= -5.3D-01, 1.7D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.277797 8 C s 246 -11.947981 9 N s
387 -11.683539 14 C s 329 7.846278 12 C s
155 -7.663849 6 C s 359 -7.634433 13 C px
72 6.859375 3 N s 43 6.020394 2 O s
242 -5.684181 9 N s 390 5.690861 14 C pz
Vector 228 Occ=0.000000D+00 E= 1.295883D+00
MO Center= -1.1D+00, 3.3D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.921708 4 O s 184 -7.640803 7 C s
14 7.534023 1 C s 97 -6.873712 4 O s
72 -6.734507 3 N s 10 6.323812 1 C s
39 -4.696177 2 O s 214 -4.686851 8 C px
130 -4.259427 5 O s 74 -4.224619 3 N py
Vector 229 Occ=0.000000D+00 E= 1.300210D+00
MO Center= 6.9D-02, -2.0D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.049601 5 O s 275 -7.224878 10 O s
72 -6.899132 3 N s 101 -6.676399 4 O s
155 6.534108 6 C s 126 -6.121667 5 O s
74 6.076305 3 N py 271 5.372245 10 O s
75 -4.137481 3 N pz 213 4.154416 8 C s
Vector 230 Occ=0.000000D+00 E= 1.309808D+00
MO Center= -4.7D-01, 1.2D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.949518 8 C s 130 5.718577 5 O s
242 5.524044 9 N s 126 -4.309451 5 O s
216 -4.324776 8 C pz 184 -4.163320 7 C s
14 2.956996 1 C s 101 -2.969428 4 O s
68 2.930055 3 N s 209 -2.794894 8 C s
Vector 231 Occ=0.000000D+00 E= 1.313938D+00
MO Center= -9.1D-01, -9.5D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.121522 7 C s 155 12.642508 6 C s
101 10.952186 4 O s 130 -9.500653 5 O s
242 9.011299 9 N s 214 -8.604757 8 C px
74 -8.019228 3 N py 275 -7.016571 10 O s
246 6.452720 9 N s 75 5.717913 3 N pz
Vector 232 Occ=0.000000D+00 E= 1.324848D+00
MO Center= 6.2D-01, -1.8D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.116806 6 C s 213 9.119468 8 C s
358 7.971198 13 C s 10 -6.955886 1 C s
387 -6.752320 14 C s 246 -6.014054 9 N s
14 -5.817095 1 C s 390 -5.521596 14 C pz
329 -5.415897 12 C s 361 4.832970 13 C pz
Vector 233 Occ=0.000000D+00 E= 1.340382D+00
MO Center= -3.4D-01, 3.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.017190 7 C s 10 8.526097 1 C s
213 -7.996792 8 C s 246 6.617814 9 N s
329 -6.604926 12 C s 214 5.461031 8 C px
72 -5.129657 3 N s 304 -4.694444 11 O s
14 3.978941 1 C s 216 -3.615585 8 C pz
Vector 234 Occ=0.000000D+00 E= 1.352632D+00
MO Center= 3.9D-01, 2.8D-02, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.807345 7 C s 155 7.223611 6 C s
242 7.240027 9 N s 246 6.628743 9 N s
216 -5.592808 8 C pz 126 4.530663 5 O s
213 -4.115730 8 C s 332 -3.702391 12 C pz
387 -3.609677 14 C s 358 -3.558321 13 C s
Vector 235 Occ=0.000000D+00 E= 1.364011D+00
MO Center= 2.5D-02, 1.7D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 18.032324 13 C s 329 -12.307550 12 C s
10 7.680767 1 C s 101 -7.491328 4 O s
387 -7.330448 14 C s 330 6.162078 12 C px
361 6.133300 13 C pz 155 -5.378217 6 C s
130 5.030244 5 O s 74 4.692280 3 N py
Vector 236 Occ=0.000000D+00 E= 1.375203D+00
MO Center= 5.2D-01, 6.9D-02, -9.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.695331 8 C pz 213 7.418673 8 C s
358 -7.305057 13 C s 242 -7.032832 9 N s
72 -6.301463 3 N s 160 -6.248121 6 C px
387 5.751252 14 C s 246 -5.704320 9 N s
332 5.060255 12 C pz 189 4.491442 7 C px
Vector 237 Occ=0.000000D+00 E= 1.380725D+00
MO Center= 1.1D-01, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.905490 1 C s 213 -6.826214 8 C s
358 5.471636 13 C s 14 5.168611 1 C s
332 5.076706 12 C pz 216 4.735506 8 C pz
130 4.139963 5 O s 97 3.882256 4 O s
46 3.851565 2 O pz 101 -3.522096 4 O s
Vector 238 Occ=0.000000D+00 E= 1.382793D+00
MO Center= 3.4D-01, 5.8D-02, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.873666 7 C s 329 -13.617753 12 C s
214 9.075529 8 C px 216 -8.055556 8 C pz
185 7.574463 7 C px 155 -5.680647 6 C s
97 -5.410521 4 O s 358 5.406468 13 C s
72 -5.055335 3 N s 187 -4.779834 7 C pz
Vector 239 Occ=0.000000D+00 E= 1.395922D+00
MO Center= -7.1D-03, 2.0D-01, -6.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.839980 12 C s 184 7.668513 7 C s
358 7.142149 13 C s 390 -6.638790 14 C pz
158 -5.769547 6 C pz 155 5.267893 6 C s
361 4.958214 13 C pz 43 -4.806099 2 O s
14 -4.497059 1 C s 39 -4.330129 2 O s
Vector 240 Occ=0.000000D+00 E= 1.403843D+00
MO Center= 3.6D-01, -3.8D-02, -9.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.029134 8 C s 329 -13.202591 12 C s
185 -8.883715 7 C px 158 -7.560955 6 C pz
358 6.927030 13 C s 387 -6.491849 14 C s
214 -6.242617 8 C px 242 5.997098 9 N s
330 5.536174 12 C px 361 5.315394 13 C pz
Vector 241 Occ=0.000000D+00 E= 1.412182D+00
MO Center= -7.5D-02, 3.0D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.006237 6 C s 213 -10.593435 8 C s
242 6.283857 9 N s 358 -5.656589 13 C s
126 -5.388110 5 O s 130 4.702885 5 O s
387 -4.486633 14 C s 101 -3.869187 4 O s
329 3.874450 12 C s 185 3.397725 7 C px
Vector 242 Occ=0.000000D+00 E= 1.415214D+00
MO Center= 2.4D-01, 1.1D-01, -5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.638691 6 C s 184 -17.029598 7 C s
213 9.979733 8 C s 156 9.220857 6 C px
187 8.687583 7 C pz 10 7.005996 1 C s
388 -6.280594 14 C px 39 -6.121557 2 O s
329 -5.547922 12 C s 387 -5.304639 14 C s
Vector 243 Occ=0.000000D+00 E= 1.432331D+00
MO Center= -8.1D-02, 4.2D-02, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 12.659705 14 C s 184 -8.187435 7 C s
213 6.576852 8 C s 246 -6.016991 9 N s
214 -5.158776 8 C px 358 5.125995 13 C s
155 -4.412813 6 C s 14 -3.956005 1 C s
388 -3.660960 14 C px 185 -3.625365 7 C px
Vector 244 Occ=0.000000D+00 E= 1.434453D+00
MO Center= -1.1D+00, 7.5D-01, -2.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.491395 1 C s 39 -8.492232 2 O s
43 -7.687715 2 O s 387 5.003879 14 C s
155 4.821871 6 C s 14 4.781696 1 C s
13 4.601982 1 C pz 388 -4.210164 14 C px
334 -3.685081 12 C px 156 3.631875 6 C px
Vector 245 Occ=0.000000D+00 E= 1.445440D+00
MO Center= -1.2D+00, 6.2D-01, -2.7D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.306427 14 C s 43 -4.662124 2 O s
10 4.039752 1 C s 39 -3.985970 2 O s
12 -3.738846 1 C py 408 -3.564004 15 H s
184 -3.454973 7 C s 358 3.337413 13 C s
213 3.191059 8 C s 130 -3.116114 5 O s
Vector 246 Occ=0.000000D+00 E= 1.451022D+00
MO Center= 8.9D-01, -8.2D-02, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 16.524451 14 C s 358 -10.215454 13 C s
155 -8.533979 6 C s 213 8.316543 8 C s
242 7.237037 9 N s 184 -6.062550 7 C s
214 -5.605531 8 C px 388 4.877623 14 C px
329 -4.683768 12 C s 246 -3.868146 9 N s
Vector 247 Occ=0.000000D+00 E= 1.465368D+00
MO Center= 7.3D-01, 3.3D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.626061 12 C s 387 -12.733779 14 C s
242 -7.336039 9 N s 216 6.589560 8 C pz
158 -5.759584 6 C pz 185 -5.216284 7 C px
358 4.629369 13 C s 388 -4.232845 14 C px
155 3.836940 6 C s 213 -3.739227 8 C s
Vector 248 Occ=0.000000D+00 E= 1.483379D+00
MO Center= -2.7D-02, 2.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.545877 14 C s 155 -9.057611 6 C s
390 8.937588 14 C pz 158 7.946535 6 C pz
359 -5.999362 13 C px 242 5.412268 9 N s
388 -4.041556 14 C px 10 -3.937739 1 C s
184 -3.640444 7 C s 332 -3.385091 12 C pz
Vector 249 Occ=0.000000D+00 E= 1.487437D+00
MO Center= -1.2D-02, 3.5D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 12.220849 14 C s 184 -11.089751 7 C s
329 7.408878 12 C s 359 7.294100 13 C px
358 -5.377150 13 C s 332 5.204623 12 C pz
214 -4.946142 8 C px 10 -3.817667 1 C s
14 -3.546252 1 C s 330 3.388174 12 C px
Vector 250 Occ=0.000000D+00 E= 1.499483D+00
MO Center= 1.3D-01, -5.0D-02, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.401066 6 C s 184 -24.885413 7 C s
213 21.140804 8 C s 387 -21.065644 14 C s
158 -10.328824 6 C pz 214 -9.000832 8 C px
185 -8.901786 7 C px 329 -8.876339 12 C s
390 -8.021957 14 C pz 358 7.642081 13 C s
Vector 251 Occ=0.000000D+00 E= 1.509073D+00
MO Center= 1.9D-01, 6.3D-02, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.396583 8 C s 184 -15.678595 7 C s
158 13.542348 6 C pz 329 -12.256500 12 C s
216 -9.211822 8 C pz 358 9.111895 13 C s
390 8.794038 14 C pz 332 -8.412267 12 C pz
185 7.913946 7 C px 359 -7.108320 13 C px
Vector 252 Occ=0.000000D+00 E= 1.530106D+00
MO Center= 6.3D-01, 1.9D-01, -8.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.540217 13 C s 213 13.694466 8 C s
329 -13.320914 12 C s 10 8.650616 1 C s
359 8.501588 13 C px 184 -7.990768 7 C s
330 6.477946 12 C px 214 -5.746722 8 C px
185 -5.521469 7 C px 155 5.037867 6 C s
Vector 253 Occ=0.000000D+00 E= 1.537054D+00
MO Center= -6.6D-01, 3.2D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 25.156057 1 C s 43 -7.978603 2 O s
6 -7.367850 1 C s 387 7.051261 14 C s
184 -6.016429 7 C s 27 -5.420364 1 C dyy
24 -5.270141 1 C dxx 29 -5.078154 1 C dzz
39 -5.076981 2 O s 329 4.998726 12 C s
Vector 254 Occ=0.000000D+00 E= 1.538688D+00
MO Center= -1.7D-01, 1.9D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.637554 13 C s 387 -14.202635 14 C s
329 -13.732895 12 C s 10 -12.653239 1 C s
155 9.882474 6 C s 213 7.326627 8 C s
242 7.186099 9 N s 330 5.805257 12 C px
39 -5.298810 2 O s 361 5.202216 13 C pz
Vector 255 Occ=0.000000D+00 E= 1.561732D+00
MO Center= 1.2D-01, 3.4D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.184047 13 C s 155 8.156811 6 C s
184 -7.409013 7 C s 329 -6.969382 12 C s
387 -6.738251 14 C s 72 -5.188587 3 N s
156 4.690917 6 C px 334 -4.067261 12 C px
388 -3.685721 14 C px 68 3.508699 3 N s
Vector 256 Occ=0.000000D+00 E= 1.581602D+00
MO Center= -1.3D+00, 8.7D-02, -8.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.124396 13 C s 388 -8.898852 14 C px
10 7.665799 1 C s 184 -7.592649 7 C s
213 7.452932 8 C s 387 -7.215766 14 C s
43 -6.863839 2 O s 39 -6.429814 2 O s
156 6.368133 6 C px 155 5.123809 6 C s
Vector 257 Occ=0.000000D+00 E= 1.589538D+00
MO Center= -1.1D+00, 2.2D-02, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -25.388753 13 C s 184 23.249681 7 C s
155 -19.934276 6 C s 329 17.378225 12 C s
388 15.973156 14 C px 387 15.828834 14 C s
156 -12.063345 6 C px 39 11.040190 2 O s
213 -9.141334 8 C s 185 -9.042268 7 C px
Vector 258 Occ=0.000000D+00 E= 1.598907D+00
MO Center= -1.4D-02, 1.9D-01, -7.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.506137 1 C s 185 6.225538 7 C px
359 -5.918842 13 C px 155 -5.592312 6 C s
158 5.390516 6 C pz 390 5.404033 14 C pz
216 -5.352277 8 C pz 332 -5.344220 12 C pz
214 3.929054 8 C px 388 -3.640871 14 C px
Vector 259 Occ=0.000000D+00 E= 1.617468D+00
MO Center= 7.7D-01, 2.4D-02, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -12.128218 13 C s 329 11.616422 12 C s
216 8.162863 8 C pz 242 -8.015137 9 N s
388 6.298073 14 C px 213 -6.230763 8 C s
68 -6.056495 3 N s 156 -5.980700 6 C px
332 5.035399 12 C pz 185 -4.108436 7 C px
Vector 260 Occ=0.000000D+00 E= 1.638116D+00
MO Center= 3.0D-01, -1.3D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.922275 7 C s 214 8.776124 8 C px
156 -8.485123 6 C px 358 -8.380543 13 C s
155 -6.891823 6 C s 387 5.781434 14 C s
332 -5.485533 12 C pz 187 -5.312529 7 C pz
242 -5.154141 9 N s 329 5.034182 12 C s
Vector 261 Occ=0.000000D+00 E= 1.646554D+00
MO Center= 5.3D-01, 2.3D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 14.869659 13 C s 329 -13.235853 12 C s
387 -10.355342 14 C s 184 -8.350807 7 C s
388 -6.953861 14 C px 213 6.649566 8 C s
155 6.490120 6 C s 156 5.724839 6 C px
39 -5.642471 2 O s 68 4.466627 3 N s
Vector 262 Occ=0.000000D+00 E= 1.659085D+00
MO Center= -7.8D-01, -4.5D-01, 6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 13.370739 14 C s 155 -11.115541 6 C s
68 -9.228585 3 N s 156 -8.492933 6 C px
388 8.471235 14 C px 358 -8.283710 13 C s
329 7.067050 12 C s 10 5.970289 1 C s
187 -4.964275 7 C pz 39 4.558634 2 O s
Vector 263 Occ=0.000000D+00 E= 1.695368D+00
MO Center= 5.2D-01, 1.1D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.224738 6 C s 387 -8.527719 14 C s
10 -8.163895 1 C s 184 -7.734932 7 C s
156 6.706412 6 C px 390 -5.777269 14 C pz
68 5.654466 3 N s 6 5.353071 1 C s
242 -5.148282 9 N s 158 -4.611877 6 C pz
Vector 264 Occ=0.000000D+00 E= 1.698454D+00
MO Center= -3.7D-01, 3.3D-01, -1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.807676 1 C s 387 13.328013 14 C s
155 -12.800417 6 C s 158 12.488999 6 C pz
390 12.087177 14 C pz 185 9.748393 7 C px
6 -8.393352 1 C s 214 7.951658 8 C px
43 -6.103415 2 O s 24 -5.404150 1 C dxx
Vector 265 Occ=0.000000D+00 E= 1.749550D+00
MO Center= 4.2D-02, 3.3D-02, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.394112 7 C s 155 -7.564359 6 C s
10 6.039184 1 C s 387 5.319419 14 C s
68 -5.272776 3 N s 213 -4.054746 8 C s
156 -3.907072 6 C px 390 3.919131 14 C pz
6 -3.654477 1 C s 214 3.531941 8 C px
Vector 266 Occ=0.000000D+00 E= 1.758300D+00
MO Center= -7.2D-01, -1.4D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.021955 14 C s 242 7.938299 9 N s
158 6.775066 6 C pz 185 6.138970 7 C px
216 -5.180127 8 C pz 213 -4.411309 8 C s
390 4.207702 14 C pz 365 -2.467078 13 C pz
388 -2.207397 14 C px 243 -2.188998 9 N px
Vector 267 Occ=0.000000D+00 E= 1.764574D+00
MO Center= 8.1D-01, 1.1D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.815160 6 C s 242 -7.472181 9 N s
387 -5.293081 14 C s 156 4.464095 6 C px
10 -4.153086 1 C s 184 -3.903861 7 C s
214 3.302927 8 C px 388 -3.247468 14 C px
213 3.207804 8 C s 68 3.123121 3 N s
Vector 268 Occ=0.000000D+00 E= 1.816200D+00
MO Center= -5.7D-01, 1.5D-01, -4.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.712916 13 C s 155 10.595342 6 C s
184 -9.444199 7 C s 213 8.265541 8 C s
329 -7.924250 12 C s 387 -7.607011 14 C s
388 -5.095835 14 C px 361 4.600174 13 C pz
10 4.470020 1 C s 330 4.183013 12 C px
Vector 269 Occ=0.000000D+00 E= 1.820650D+00
MO Center= -4.5D-01, -1.3D-01, 7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.640522 6 C px 68 6.449778 3 N s
69 5.731497 3 N px 242 -4.532985 9 N s
387 -4.024945 14 C s 388 -3.922471 14 C px
214 3.718648 8 C px 71 -3.609978 3 N pz
158 -3.367987 6 C pz 169 -3.063116 6 C dxx
Vector 270 Occ=0.000000D+00 E= 1.828295D+00
MO Center= 5.4D-01, -3.3D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.366578 7 C s 242 -6.521516 9 N s
158 -3.891169 6 C pz 155 -3.630233 6 C s
329 3.639776 12 C s 216 3.313478 8 C pz
214 3.078200 8 C px 358 -3.042486 13 C s
156 -2.883514 6 C px 185 -2.404941 7 C px
Vector 271 Occ=0.000000D+00 E= 1.844530D+00
MO Center= -9.7D-01, -4.1D-01, 7.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.905486 14 C s 158 4.833602 6 C pz
68 -4.202408 3 N s 69 -4.103503 3 N px
358 -3.870970 13 C s 390 3.172990 14 C pz
70 3.146138 3 N py 97 -3.079635 4 O s
156 -2.867826 6 C px 214 -2.756698 8 C px
Vector 272 Occ=0.000000D+00 E= 1.848353D+00
MO Center= 2.1D+00, 3.0D-02, 1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.787233 7 C px 216 -4.155586 8 C pz
158 4.055805 6 C pz 213 -4.043008 8 C s
184 3.680921 7 C s 387 2.715452 14 C s
242 2.635776 9 N s 10 2.498343 1 C s
218 -2.499610 8 C px 68 -2.401044 3 N s
Vector 273 Occ=0.000000D+00 E= 1.880900D+00
MO Center= 1.5D+00, -1.1D-01, 3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 4.418197 8 C px 242 -3.575669 9 N s
213 3.234543 8 C s 390 2.909033 14 C pz
245 2.659638 9 N pz 184 2.574295 7 C s
332 -2.566391 12 C pz 246 -2.537856 9 N s
387 2.458336 14 C s 158 2.444638 6 C pz
Vector 274 Occ=0.000000D+00 E= 1.893168D+00
MO Center= -5.3D-01, -3.3D-01, 6.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.547824 3 N s 72 -8.905590 3 N s
387 -7.682958 14 C s 358 6.713464 13 C s
242 -6.386234 9 N s 156 5.551647 6 C px
388 -4.318230 14 C px 69 4.088113 3 N px
158 -4.038687 6 C pz 213 3.977526 8 C s
Vector 275 Occ=0.000000D+00 E= 1.909928D+00
MO Center= 3.6D-01, -2.6D-01, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.850024 3 N s 213 -5.872246 8 C s
184 4.932656 7 C s 246 4.702563 9 N s
242 4.470114 9 N s 72 -4.055280 3 N s
155 -3.306836 6 C s 243 -3.271895 9 N px
156 -2.948537 6 C px 329 2.886521 12 C s
Vector 276 Occ=0.000000D+00 E= 1.988258D+00
MO Center= 1.7D-01, 1.9D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.087526 12 C s 155 -4.580720 6 C s
358 -4.512267 13 C s 10 4.236352 1 C s
387 3.979417 14 C s 184 3.953930 7 C s
156 -3.302085 6 C px 374 3.136409 13 C dxz
213 -2.831831 8 C s 359 -2.699567 13 C px
Vector 277 Occ=0.000000D+00 E= 1.999463D+00
MO Center= -9.1D-01, 1.4D-01, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.269549 14 C s 184 5.686645 7 C s
155 -5.277828 6 C s 213 -4.951419 8 C s
242 4.441804 9 N s 158 3.895011 6 C pz
390 3.648583 14 C pz 185 3.420998 7 C px
156 -3.398985 6 C px 216 -2.409621 8 C pz
Vector 278 Occ=0.000000D+00 E= 2.017722D+00
MO Center= -4.2D-01, 4.8D-03, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.458408 8 C s 358 4.008266 13 C s
390 -3.854428 14 C pz 158 -3.826020 6 C pz
401 -3.791040 14 C dxx 372 3.571684 13 C dxx
155 3.454921 6 C s 329 -3.324370 12 C s
383 -3.250441 14 C s 169 3.084070 6 C dxx
Vector 279 Occ=0.000000D+00 E= 2.049835D+00
MO Center= 8.0D-01, 9.1D-03, 7.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.723524 9 N s 184 6.366215 7 C s
68 -4.902596 3 N s 156 -4.903365 6 C px
213 -4.848367 8 C s 387 4.002373 14 C s
229 3.972291 8 C dxz 155 -3.674291 6 C s
345 3.312308 12 C dxz 388 2.873519 14 C px
Vector 280 Occ=0.000000D+00 E= 2.067993D+00
MO Center= -7.8D-01, 1.4D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.713521 7 C s 156 -3.685183 6 C px
242 3.384101 9 N s 155 -2.374968 6 C s
388 2.271724 14 C px 68 -1.951735 3 N s
213 -1.903222 8 C s 232 -1.647562 8 C dzz
216 -1.597151 8 C pz 158 -1.539830 6 C pz
Vector 281 Occ=0.000000D+00 E= 2.078867D+00
MO Center= 2.1D+00, -2.4D-01, 9.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.603622 9 N s 213 -6.254790 8 C s
358 -4.525862 13 C s 329 4.501136 12 C s
68 -4.458564 3 N s 156 -4.202776 6 C px
214 -4.079655 8 C px 229 3.973296 8 C dxz
345 3.733198 12 C dxz 388 3.692526 14 C px
Vector 282 Occ=0.000000D+00 E= 2.093550D+00
MO Center= 1.3D+00, -1.6D-01, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.162941 7 C s 155 -3.441176 6 C s
68 -3.058637 3 N s 156 -3.052497 6 C px
229 -2.606409 8 C dxz 345 -2.460022 12 C dxz
213 -2.299131 8 C s 216 -1.934301 8 C pz
354 1.926874 13 C s 304 1.757652 11 O s
Vector 283 Occ=0.000000D+00 E= 2.099366D+00
MO Center= -8.9D-02, -1.7D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.631309 7 C s 329 9.566719 12 C s
358 -8.315632 13 C s 214 6.536178 8 C px
213 -6.232151 8 C s 155 -5.518856 6 C s
330 -5.216595 12 C px 198 4.215647 7 C dxx
68 4.176619 3 N s 187 -4.082501 7 C pz
Vector 284 Occ=0.000000D+00 E= 2.173382D+00
MO Center= -1.6D+00, -2.3D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.535228 7 C s 387 -4.351509 14 C s
158 -3.998667 6 C pz 390 -2.408435 14 C pz
156 -2.364767 6 C px 213 -2.090911 8 C s
229 1.978729 8 C dxz 388 1.644966 14 C px
200 1.349864 7 C dxz 185 -1.269771 7 C px
Vector 285 Occ=0.000000D+00 E= 2.181366D+00
MO Center= 2.2D+00, 9.1D-02, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.985769 7 C s 271 3.993819 10 O s
229 -3.272287 8 C dxz 243 -3.151722 9 N px
329 -3.023077 12 C s 155 -2.837587 6 C s
438 -2.660911 18 H s 203 2.281476 7 C dzz
156 -2.239479 6 C px 300 -2.184943 11 O s
Vector 286 Occ=0.000000D+00 E= 2.228135D+00
MO Center= 1.1D+00, -2.4D-01, 6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.811191 9 N s 229 -5.350601 8 C dxz
468 -5.156428 21 H s 227 -4.789663 8 C dxx
343 4.653496 12 C dxx 438 -3.845130 18 H s
203 3.569981 7 C dzz 345 -3.522997 12 C dxz
325 3.480318 12 C s 209 -3.412156 8 C s
Vector 287 Occ=0.000000D+00 E= 2.233641D+00
MO Center= 9.5D-01, -1.2D-01, 6.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.079756 7 C s 329 3.885897 12 C s
300 3.755222 11 O s 72 -3.659099 3 N s
403 3.587337 14 C dxz 171 3.105510 6 C dxz
68 2.932793 3 N s 39 -2.683357 2 O s
169 -2.450348 6 C dxx 213 -2.371533 8 C s
Vector 288 Occ=0.000000D+00 E= 2.249970D+00
MO Center= 7.6D-01, -1.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.175934 7 C s 68 -6.408683 3 N s
72 4.578712 3 N s 438 4.574808 18 H s
39 4.425851 2 O s 155 -4.372981 6 C s
271 4.296243 10 O s 229 3.934192 8 C dxz
156 -3.750003 6 C px 187 -3.665917 7 C pz
Vector 289 Occ=0.000000D+00 E= 2.263379D+00
MO Center= 9.8D-02, -2.0D-01, 3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.054562 9 N s 478 -6.772401 22 H s
377 6.704669 13 C dzz 68 6.493967 3 N s
343 -5.568275 12 C dxx 468 5.434237 21 H s
354 4.806048 13 C s 403 -4.326217 14 C dxz
325 -3.754006 12 C s 156 3.411449 6 C px
Vector 290 Occ=0.000000D+00 E= 2.296777D+00
MO Center= -4.9D-02, -2.6D-02, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.149486 9 N s 478 5.874309 22 H s
377 -5.762394 13 C dzz 468 -5.697783 21 H s
343 5.667498 12 C dxx 325 4.428607 12 C s
354 -4.150066 13 C s 329 -4.057144 12 C s
39 -3.675532 2 O s 438 3.232331 18 H s
Vector 291 Occ=0.000000D+00 E= 2.323518D+00
MO Center= -1.4D+00, 1.2D-02, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.901561 2 O s 155 -4.241404 6 C s
10 -4.205324 1 C s 184 3.070275 7 C s
406 -2.970899 14 C dzz 14 -2.392812 1 C s
40 2.396123 2 O px 151 2.317253 6 C s
242 -2.320861 9 N s 401 -2.320273 14 C dxx
Vector 292 Occ=0.000000D+00 E= 2.332437D+00
MO Center= 1.5D+00, -2.5D-01, 1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.495812 9 N s 300 -9.928952 11 O s
216 -4.278224 8 C pz 458 3.740092 20 H s
329 -3.495289 12 C s 438 -3.059224 18 H s
72 -2.854580 3 N s 229 -2.728747 8 C dxz
243 -2.733975 9 N px 203 2.384788 7 C dzz
Vector 293 Occ=0.000000D+00 E= 2.344667D+00
MO Center= 1.8D+00, -7.4D-02, 1.3D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 -4.615508 20 H s 448 4.544718 19 H s
300 4.317333 11 O s 273 -2.866629 10 O py
271 -2.770387 10 O s 184 2.719027 7 C s
72 -2.486747 3 N s 160 -2.119105 6 C px
302 -2.120805 11 O py 301 1.789891 11 O px
Vector 294 Occ=0.000000D+00 E= 2.411954D+00
MO Center= 1.3D+00, -1.0D-01, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.884569 7 C s 155 3.726131 6 C s
448 3.570728 19 H s 458 3.225286 20 H s
358 2.937280 13 C s 388 -2.895076 14 C px
156 2.649224 6 C px 68 2.475328 3 N s
198 -2.433272 7 C dxx 174 2.382726 6 C dzz
Vector 295 Occ=0.000000D+00 E= 2.421118D+00
MO Center= 8.3D-01, -1.1D-01, 4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.868984 14 C s 242 4.563090 9 N s
403 -4.508224 14 C dxz 478 -3.552210 22 H s
271 3.021577 10 O s 171 -2.978138 6 C dxz
374 -2.954699 13 C dxz 468 2.901864 21 H s
377 2.881993 13 C dzz 39 -2.611885 2 O s
Vector 296 Occ=0.000000D+00 E= 2.425491D+00
MO Center= 4.2D-01, -5.7D-02, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.745477 9 N s 271 -4.494044 10 O s
203 2.889927 7 C dzz 169 -2.865403 6 C dxx
329 -2.570326 12 C s 39 -2.533858 2 O s
458 -2.423368 20 H s 390 -2.361372 14 C pz
438 -2.312180 18 H s 10 -2.260380 1 C s
Vector 297 Occ=0.000000D+00 E= 2.516275D+00
MO Center= 6.1D-01, 7.9D-02, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.722818 2 O s 388 5.276100 14 C px
345 -4.187130 12 C dxz 156 -4.161654 6 C px
271 -4.115630 10 O s 68 -3.641372 3 N s
468 -3.351965 21 H s 329 -3.057486 12 C s
229 -2.918625 8 C dxz 242 2.897381 9 N s
Vector 298 Occ=0.000000D+00 E= 2.540474D+00
MO Center= -8.4D-01, 6.9D-02, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.018592 13 C s 39 -7.638563 2 O s
329 -6.702614 12 C s 478 6.029281 22 H s
388 -5.950251 14 C px 403 5.812971 14 C dxz
377 -5.755208 13 C dzz 387 -5.270319 14 C s
401 4.377036 14 C dxx 468 -4.213673 21 H s
Vector 299 Occ=0.000000D+00 E= 2.541946D+00
MO Center= -2.6D+00, -9.8D-02, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.961406 4 O s 72 6.014563 3 N s
68 -5.419873 3 N s 155 -5.000231 6 C s
126 4.762007 5 O s 69 3.622017 3 N px
98 2.652577 4 O px 99 -2.585993 4 O py
160 2.459077 6 C px 128 2.281657 5 O py
Vector 300 Occ=0.000000D+00 E= 2.585160D+00
MO Center= -1.5D+00, -3.6D-01, 6.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.937796 5 O s 358 6.503597 13 C s
329 -4.691282 12 C s 387 -4.521013 14 C s
478 4.188563 22 H s 70 4.074139 3 N py
377 -3.695914 13 C dzz 39 -3.475224 2 O s
468 -3.463491 21 H s 388 -3.375855 14 C px
Vector 301 Occ=0.000000D+00 E= 2.600063D+00
MO Center= 5.6D-01, -2.7D-02, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 6.743459 14 C dxz 242 6.549444 9 N s
171 5.799082 6 C dxz 229 -5.606260 8 C dxz
438 -4.939867 18 H s 213 4.828714 8 C s
329 -4.673799 12 C s 198 -4.444861 7 C dxx
184 -4.248299 7 C s 174 3.956571 6 C dzz
Vector 302 Occ=0.000000D+00 E= 2.625212D+00
MO Center= -1.2D+00, 6.5D-01, -2.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 2.652107 16 H s 408 -2.266140 15 H s
12 -2.146080 1 C py 10 2.100135 1 C s
171 -1.934541 6 C dxz 155 -1.779957 6 C s
406 -1.771451 14 C dzz 158 -1.670883 6 C pz
403 -1.616318 14 C dxz 39 1.589651 2 O s
Vector 303 Occ=0.000000D+00 E= 2.632523D+00
MO Center= -1.5D+00, 2.8D-01, -9.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.767404 4 O s 403 -3.677393 14 C dxz
171 -3.315474 6 C dxz 158 -3.201259 6 C pz
39 3.165160 2 O s 70 -2.838415 3 N py
358 -2.620770 13 C s 406 -2.466703 14 C dzz
40 2.451971 2 O px 130 -2.262992 5 O s
Vector 304 Occ=0.000000D+00 E= 2.674587D+00
MO Center= 9.8D-01, 7.4D-02, 3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.322837 9 N s 184 -2.289793 7 C s
155 2.201631 6 C s 246 2.062417 9 N s
387 -1.985441 14 C s 438 -1.785873 18 H s
358 1.589965 13 C s 203 1.387381 7 C dzz
156 1.352055 6 C px 403 1.296108 14 C dxz
Vector 305 Occ=0.000000D+00 E= 2.706399D+00
MO Center= -2.2D+00, -3.4D-01, 7.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.586700 3 N s 388 -3.583942 14 C px
156 3.121029 6 C px 358 3.133951 13 C s
39 -3.067729 2 O s 126 2.712632 5 O s
69 2.641165 3 N px 97 2.503854 4 O s
130 -2.456232 5 O s 184 -2.433279 7 C s
Vector 306 Occ=0.000000D+00 E= 2.718146D+00
MO Center= 2.5D+00, -4.0D-01, 2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.526256 11 O s 246 -4.652094 9 N s
275 -3.382564 10 O s 185 -2.753015 7 C px
216 2.764869 8 C pz 242 -2.624638 9 N s
72 2.413979 3 N s 458 -2.164679 20 H s
249 -1.979168 9 N pz 213 1.954888 8 C s
Vector 307 Occ=0.000000D+00 E= 2.776305D+00
MO Center= 2.3D+00, 3.6D-01, 8.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.880059 9 N s 275 -4.656765 10 O s
304 -3.638479 11 O s 184 -2.923314 7 C s
213 -2.742308 8 C s 300 2.698353 11 O s
448 1.951079 19 H s 158 1.924258 6 C pz
478 -1.864712 22 H s 214 -1.793455 8 C px
Vector 308 Occ=0.000000D+00 E= 2.857375D+00
MO Center= 8.6D-01, 2.5D-01, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.271380 9 N s 387 -1.274438 14 C s
189 -0.993727 7 C px 327 0.984697 12 C py
329 -0.929020 12 C s 358 0.907597 13 C s
160 0.883179 6 C px 218 0.870113 8 C px
271 -0.774773 10 O s 356 0.751027 13 C py
Vector 309 Occ=0.000000D+00 E= 2.893450D+00
MO Center= -1.1D+00, 6.5D-01, -2.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.106484 7 C s 242 -4.828063 9 N s
428 4.606346 17 H s 216 3.110325 8 C pz
156 -2.917325 6 C px 11 2.843057 1 C px
187 -2.614514 7 C pz 213 -2.607211 8 C s
214 2.618430 8 C px 43 2.570373 2 O s
Vector 310 Occ=0.000000D+00 E= 2.940147D+00
MO Center= 3.2D-01, -3.5D-02, -2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.224632 3 N s 68 2.190703 3 N s
158 -2.078391 6 C pz 304 1.724257 11 O s
390 -1.615785 14 C pz 185 -1.588817 7 C px
387 -1.309850 14 C s 101 -1.275285 4 O s
300 -1.174299 11 O s 182 1.134123 7 C py
Vector 311 Occ=0.000000D+00 E= 2.968021D+00
MO Center= -3.1D-02, 4.4D-01, -1.7D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.593385 6 C s 39 4.405560 2 O s
388 3.780117 14 C px 428 3.723936 17 H s
390 3.570672 14 C pz 478 -3.353203 22 H s
43 3.024733 2 O s 358 -2.963666 13 C s
242 2.773331 9 N s 6 -2.707253 1 C s
Vector 312 Occ=0.000000D+00 E= 2.971096D+00
MO Center= -4.3D-01, 2.3D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.886081 13 C s 388 -1.571499 14 C px
158 1.423407 6 C pz 39 -1.406617 2 O s
390 1.192602 14 C pz 97 1.176187 4 O s
242 -1.115891 9 N s 304 -1.098798 11 O s
385 -1.075598 14 C py 394 1.078604 14 C pz
Vector 313 Occ=0.000000D+00 E= 3.023974D+00
MO Center= 4.7D-01, 1.2D-02, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.808690 9 N s 387 3.531709 14 C s
390 3.185380 14 C pz 184 -2.846633 7 C s
329 -2.769407 12 C s 158 2.518913 6 C pz
214 -2.296984 8 C px 218 -2.229947 8 C px
246 -2.037434 9 N s 155 -2.027019 6 C s
Vector 314 Occ=0.000000D+00 E= 3.042399D+00
MO Center= 4.2D-01, -7.9D-02, -8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.432169 13 C s 184 5.067107 7 C s
329 -4.394215 12 C s 187 -4.104410 7 C pz
438 3.704055 18 H s 468 -3.412177 21 H s
330 3.340887 12 C px 39 -3.220210 2 O s
361 3.033201 13 C pz 68 -2.529675 3 N s
Vector 315 Occ=0.000000D+00 E= 3.062665D+00
MO Center= 1.2D-01, 5.4D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.098526 13 C s 329 -2.490366 12 C s
387 -2.421125 14 C s 10 -2.205358 1 C s
39 -2.074539 2 O s 275 1.744945 10 O s
242 1.632327 9 N s 388 -1.537289 14 C px
361 1.409445 13 C pz 438 1.398061 18 H s
Vector 316 Occ=0.000000D+00 E= 3.106382D+00
MO Center= -1.4D+00, 5.0D-01, -2.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.556082 14 C s 39 8.103199 2 O s
155 -7.613145 6 C s 184 6.264280 7 C s
156 -5.387178 6 C px 390 4.932219 14 C pz
358 -4.840960 13 C s 68 -4.355814 3 N s
388 4.140818 14 C px 43 -3.790478 2 O s
Vector 317 Occ=0.000000D+00 E= 3.136323D+00
MO Center= -3.6D-01, 2.3D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.970916 3 N s 101 -2.976096 4 O s
275 2.603993 10 O s 130 -2.338571 5 O s
304 -2.176754 11 O s 160 1.938561 6 C px
387 1.919657 14 C s 43 -1.484928 2 O s
39 1.436444 2 O s 68 1.400054 3 N s
Vector 318 Occ=0.000000D+00 E= 3.144951D+00
MO Center= -2.9D-01, 3.2D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.709569 3 N s 408 1.569659 15 H s
242 1.441578 9 N s 130 -1.161230 5 O s
418 -1.110622 16 H s 12 1.071230 1 C py
39 1.059833 2 O s 213 -0.909052 8 C s
25 0.769004 1 C dxy 97 0.748075 4 O s
Vector 319 Occ=0.000000D+00 E= 3.167277D+00
MO Center= -4.7D-01, 4.2D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.995096 3 N s 101 -2.411880 4 O s
275 1.511547 10 O s 418 -1.377463 16 H s
160 1.326735 6 C px 246 -1.162716 9 N s
97 1.130473 4 O s 218 1.062300 8 C px
408 1.051676 15 H s 213 1.030676 8 C s
Vector 320 Occ=0.000000D+00 E= 3.188776D+00
MO Center= -9.3D-01, 6.1D-01, -2.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.289554 6 C s 184 4.205575 7 C s
39 4.103030 2 O s 387 3.414083 14 C s
408 3.352560 15 H s 14 3.316652 1 C s
418 3.046959 16 H s 156 -2.420197 6 C px
6 -2.118423 1 C s 68 -1.973394 3 N s
Vector 321 Occ=0.000000D+00 E= 3.194699D+00
MO Center= 2.4D-01, 2.6D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.326536 2 O s 184 2.281789 7 C s
246 -2.119033 9 N s 418 1.635503 16 H s
304 1.574235 11 O s 271 -1.403792 10 O s
156 -1.380433 6 C px 408 1.354447 15 H s
130 -1.301759 5 O s 218 -1.229293 8 C px
Vector 322 Occ=0.000000D+00 E= 3.244702D+00
MO Center= -3.5D-01, 2.9D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.786463 7 C s 10 -6.180022 1 C s
39 5.776039 2 O s 155 -5.736173 6 C s
329 5.481345 12 C s 214 4.844382 8 C px
358 -4.833212 13 C s 242 -4.646816 9 N s
213 -4.202506 8 C s 187 -4.062897 7 C pz
Vector 323 Occ=0.000000D+00 E= 3.257125D+00
MO Center= -9.7D-01, -6.4D-01, 8.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.679613 5 O s 72 8.974004 3 N s
126 8.877815 5 O s 275 3.565855 10 O s
160 3.342482 6 C px 271 -3.295261 10 O s
184 -3.251624 7 C s 74 -3.098039 3 N py
246 -3.032202 9 N s 39 -2.769927 2 O s
Vector 324 Occ=0.000000D+00 E= 3.279872D+00
MO Center= -1.8D+00, 7.5D-02, 3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.809879 4 O s 97 -9.690563 4 O s
130 -9.159143 5 O s 74 -6.645589 3 N py
126 5.996654 5 O s 75 4.205233 3 N pz
72 -3.665415 3 N s 73 3.110797 3 N px
242 2.409909 9 N s 114 2.381297 4 O dyy
Vector 325 Occ=0.000000D+00 E= 3.280629D+00
MO Center= 9.5D-01, 9.8D-02, 5.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.693502 9 N s 275 -6.420587 10 O s
271 5.679084 10 O s 97 4.337383 4 O s
101 -4.190883 4 O s 72 3.714398 3 N s
184 -3.683993 7 C s 213 3.519480 8 C s
155 3.206414 6 C s 187 3.013344 7 C pz
Vector 326 Occ=0.000000D+00 E= 3.297491D+00
MO Center= 1.0D+00, -1.7D-02, 6.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.538824 11 O s 304 -6.085678 11 O s
101 -4.567180 4 O s 97 3.487263 4 O s
275 3.495515 10 O s 184 3.450095 7 C s
271 -3.051502 10 O s 130 2.958814 5 O s
10 -2.607355 1 C s 74 2.601185 3 N py
Vector 327 Occ=0.000000D+00 E= 3.305691D+00
MO Center= 3.6D-01, 1.3D-01, -4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.453904 12 C s 101 4.310008 4 O s
72 -3.965512 3 N s 184 3.383140 7 C s
97 -3.167405 4 O s 242 -2.465995 9 N s
216 2.036065 8 C pz 160 -1.964310 6 C px
213 -1.812760 8 C s 214 1.773456 8 C px
Vector 328 Occ=0.000000D+00 E= 3.316334D+00
MO Center= 2.2D-01, 3.7D-02, -3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.579565 10 O s 271 -3.006132 10 O s
246 -2.800942 9 N s 329 2.797203 12 C s
184 2.758402 7 C s 130 2.471170 5 O s
387 2.226737 14 C s 358 -1.985087 13 C s
14 -1.662248 1 C s 126 -1.660762 5 O s
Vector 329 Occ=0.000000D+00 E= 3.327993D+00
MO Center= 8.4D-01, 1.5D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.313074 9 N s 275 -4.744355 10 O s
155 -4.306061 6 C s 184 4.241807 7 C s
271 4.239941 10 O s 213 -4.049860 8 C s
156 -3.179640 6 C px 304 -2.651476 11 O s
358 -2.484010 13 C s 300 2.306962 11 O s
Vector 330 Occ=0.000000D+00 E= 3.337631D+00
MO Center= 3.9D-01, 1.1D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.546925 11 O s 158 -4.173345 6 C pz
304 -4.042899 11 O s 387 -3.766672 14 C s
390 -2.901332 14 C pz 216 2.737668 8 C pz
185 -2.591280 7 C px 332 2.213602 12 C pz
155 2.084975 6 C s 246 1.999025 9 N s
Vector 331 Occ=0.000000D+00 E= 3.357075D+00
MO Center= 2.4D-01, 2.0D-01, -8.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.008976 9 N s 184 2.848415 7 C s
300 2.665205 11 O s 304 -2.276681 11 O s
214 2.058726 8 C px 387 -1.695490 14 C s
390 -1.402969 14 C pz 187 -1.306961 7 C pz
171 -1.279120 6 C dxz 126 -1.246903 5 O s
Vector 332 Occ=0.000000D+00 E= 3.370670D+00
MO Center= 1.6D-01, 1.6D-01, -8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.454742 2 O s 246 3.933086 9 N s
242 3.371133 9 N s 10 -3.039081 1 C s
361 -2.260798 13 C pz 214 -2.246098 8 C px
184 -2.028731 7 C s 187 1.967980 7 C pz
43 1.851047 2 O s 408 1.847504 15 H s
Vector 333 Occ=0.000000D+00 E= 3.381990D+00
MO Center= 4.5D-01, 1.3D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.853985 6 C s 184 3.867297 7 C s
358 -3.003623 13 C s 213 -2.733709 8 C s
329 -2.254680 12 C s 468 2.123969 21 H s
242 -2.103443 9 N s 390 -2.043549 14 C pz
158 -1.920384 6 C pz 214 1.869320 8 C px
Vector 334 Occ=0.000000D+00 E= 3.391857D+00
MO Center= -5.5D-02, 1.3D-01, -6.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.656104 6 C s 184 4.597168 7 C s
358 -4.378297 13 C s 390 -2.527722 14 C pz
10 -2.403978 1 C s 72 -2.236717 3 N s
329 -2.110804 12 C s 403 2.056209 14 C dxz
158 -1.791436 6 C pz 468 1.693700 21 H s
Vector 335 Occ=0.000000D+00 E= 3.411181D+00
MO Center= 1.6D-01, 1.3D-01, -6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.485317 13 C s 184 -6.207996 7 C s
388 -4.035062 14 C px 361 3.349085 13 C pz
329 -3.253024 12 C s 39 -3.082854 2 O s
246 2.580154 9 N s 155 2.484733 6 C s
330 2.396937 12 C px 156 2.082658 6 C px
Vector 336 Occ=0.000000D+00 E= 3.425388D+00
MO Center= 4.6D-01, 1.4D-01, -5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.152026 6 C s 246 4.660848 9 N s
271 3.948972 10 O s 358 3.916248 13 C s
184 -3.635901 7 C s 39 -3.019144 2 O s
213 -2.930036 8 C s 275 -2.703119 10 O s
329 -2.704935 12 C s 156 2.543191 6 C px
Vector 337 Occ=0.000000D+00 E= 3.435370D+00
MO Center= -3.5D-01, 1.7D-01, -9.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.460131 3 N s 39 4.205042 2 O s
213 3.234531 8 C s 387 -2.782307 14 C s
329 2.608086 12 C s 158 -2.581984 6 C pz
130 -2.399353 5 O s 185 -2.378449 7 C px
10 -2.121015 1 C s 126 2.110878 5 O s
Vector 338 Occ=0.000000D+00 E= 3.453667D+00
MO Center= -1.4D-01, 2.3D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.921199 12 C s 10 3.274513 1 C s
387 -3.106135 14 C s 155 -2.986616 6 C s
216 2.481080 8 C pz 185 -2.018870 7 C px
271 1.868888 10 O s 130 -1.643491 5 O s
42 1.633984 2 O pz 300 -1.485789 11 O s
Vector 339 Occ=0.000000D+00 E= 3.488568D+00
MO Center= 2.7D-01, 7.6D-02, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.172500 13 C s 155 3.824579 6 C s
187 3.815635 7 C pz 10 3.139998 1 C s
361 -2.798384 13 C pz 304 -2.587946 11 O s
330 -2.554102 12 C px 156 2.522026 6 C px
388 2.254618 14 C px 191 2.151568 7 C pz
Vector 340 Occ=0.000000D+00 E= 3.498082D+00
MO Center= 4.3D-01, 1.3D-01, -6.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.018762 6 C s 39 -3.158870 2 O s
387 -3.144315 14 C s 156 3.058809 6 C px
390 -2.745106 14 C pz 187 2.240652 7 C pz
330 -1.898569 12 C px 184 -1.824080 7 C s
10 1.732109 1 C s 68 1.640413 3 N s
Vector 341 Occ=0.000000D+00 E= 3.513102D+00
MO Center= 2.3D-01, 2.0D-01, -8.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.997466 14 C s 213 4.924427 8 C s
184 -4.092129 7 C s 358 3.919784 13 C s
10 -3.896355 1 C s 388 -3.795824 14 C px
155 3.751879 6 C s 156 2.853501 6 C px
246 -2.534756 9 N s 361 2.528039 13 C pz
Vector 342 Occ=0.000000D+00 E= 3.543423D+00
MO Center= -1.4D-01, 3.9D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.880789 2 O s 10 3.658919 1 C s
358 -3.354957 13 C s 387 2.878431 14 C s
156 -2.735127 6 C px 388 2.725426 14 C px
213 -2.373179 8 C s 403 2.035650 14 C dxz
329 1.989199 12 C s 418 1.854287 16 H s
Vector 343 Occ=0.000000D+00 E= 3.553254D+00
MO Center= -6.5D-01, 3.5D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.239074 2 O s 329 8.830262 12 C s
213 -8.020604 8 C s 358 -7.763663 13 C s
388 6.281575 14 C px 387 5.953095 14 C s
361 -4.989535 13 C pz 155 -4.893128 6 C s
156 -4.198430 6 C px 184 4.035324 7 C s
Vector 344 Occ=0.000000D+00 E= 3.566380D+00
MO Center= -8.4D-01, 3.9D-01, -1.8D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -8.703884 14 C s 358 8.504068 13 C s
329 -7.990788 12 C s 213 7.543378 8 C s
184 -5.139469 7 C s 330 4.376234 12 C px
214 -3.866326 8 C px 155 3.707713 6 C s
187 3.302494 7 C pz 361 2.698531 13 C pz
Vector 345 Occ=0.000000D+00 E= 3.573005D+00
MO Center= -8.1D-01, 4.9D-01, -1.9D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.789051 14 C s 358 -8.297685 13 C s
329 7.735687 12 C s 213 -6.666247 8 C s
184 4.613225 7 C s 155 -4.208308 6 C s
330 -3.964464 12 C px 214 3.172713 8 C px
187 -2.975454 7 C pz 361 -2.952311 13 C pz
Vector 346 Occ=0.000000D+00 E= 3.591156D+00
MO Center= 3.3D-01, 2.1D-01, -9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.680151 13 C s 387 -3.989695 14 C s
329 -3.599058 12 C s 213 2.981191 8 C s
388 -2.954309 14 C px 72 2.855047 3 N s
184 -2.140181 7 C s 156 2.002876 6 C px
361 1.795778 13 C pz 155 1.670648 6 C s
Vector 347 Occ=0.000000D+00 E= 3.614136D+00
MO Center= 5.2D-01, 1.0D-02, -2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.690631 9 N s 271 -2.665412 10 O s
329 -2.245605 12 C s 126 -1.880283 5 O s
358 1.792034 13 C s 275 1.718387 10 O s
214 -1.479929 8 C px 70 -1.451298 3 N py
187 1.272927 7 C pz 97 1.244148 4 O s
Vector 348 Occ=0.000000D+00 E= 3.628705D+00
MO Center= 1.8D-01, 3.5D-02, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.022400 8 C s 184 -13.511228 7 C s
329 -12.746553 12 C s 155 12.549623 6 C s
358 9.933481 13 C s 387 -9.925377 14 C s
187 6.289583 7 C pz 330 5.142781 12 C px
156 5.090533 6 C px 361 4.753246 13 C pz
Vector 349 Occ=0.000000D+00 E= 3.640197D+00
MO Center= 4.7D-01, 3.5D-02, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.600465 8 C s 329 -6.050799 12 C s
387 -5.062596 14 C s 155 4.145553 6 C s
358 3.829406 13 C s 184 -3.547810 7 C s
242 -2.723782 9 N s 361 2.236660 13 C pz
158 -1.963106 6 C pz 180 1.909452 7 C s
Vector 350 Occ=0.000000D+00 E= 3.659230D+00
MO Center= -2.3D-01, 2.3D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.519267 2 O s 358 -2.760236 13 C s
155 2.498627 6 C s 10 -2.485112 1 C s
388 2.119768 14 C px 14 -1.920246 1 C s
390 -1.819536 14 C pz 158 -1.739909 6 C pz
40 1.603076 2 O px 428 -1.505103 17 H s
Vector 351 Occ=0.000000D+00 E= 3.673446D+00
MO Center= -3.7D-01, 2.6D-01, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.632297 2 O s 358 -6.830577 13 C s
388 5.365657 14 C px 329 4.237689 12 C s
387 3.326835 14 C s 10 -2.718038 1 C s
40 2.494626 2 O px 184 2.162790 7 C s
383 -2.046414 14 C s 406 -2.039310 14 C dzz
Vector 352 Occ=0.000000D+00 E= 3.685752D+00
MO Center= -5.8D-03, 1.5D-01, -8.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -9.659846 14 C s 155 9.247126 6 C s
358 3.892395 13 C s 10 -3.136216 1 C s
213 -2.969773 8 C s 359 -2.626280 13 C px
388 -2.434008 14 C px 390 -2.306933 14 C pz
158 -2.077818 6 C pz 156 1.977403 6 C px
Vector 353 Occ=0.000000D+00 E= 3.724440D+00
MO Center= 3.0D-01, 7.4D-03, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.420910 14 C s 213 -6.655013 8 C s
329 6.174902 12 C s 358 -5.548446 13 C s
155 -4.810022 6 C s 184 3.329118 7 C s
158 3.159583 6 C pz 187 -2.524096 7 C pz
216 2.382743 8 C pz 214 2.311150 8 C px
Vector 354 Occ=0.000000D+00 E= 3.745595D+00
MO Center= 2.9D-01, 2.4D-01, -9.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.647169 6 C s 213 7.845487 8 C s
387 -7.787624 14 C s 184 -7.211141 7 C s
329 -7.035219 12 C s 358 4.258735 13 C s
332 -4.160948 12 C pz 214 -3.698658 8 C px
390 -3.649788 14 C pz 354 -3.568353 13 C s
Vector 355 Occ=0.000000D+00 E= 3.774490D+00
MO Center= -4.1D-01, 1.7D-01, -9.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.669501 14 C s 329 7.524907 12 C s
155 -7.055056 6 C s 358 -7.044426 13 C s
213 -4.967462 8 C s 361 -3.935800 13 C pz
216 3.724880 8 C pz 184 3.228891 7 C s
388 3.104516 14 C px 156 -2.916969 6 C px
Vector 356 Occ=0.000000D+00 E= 3.781667D+00
MO Center= 1.0D-01, 3.4D-02, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.650287 7 C s 155 -5.702611 6 C s
387 4.771361 14 C s 213 -3.915328 8 C s
358 -3.882677 13 C s 39 3.818698 2 O s
478 -3.641501 22 H s 156 -3.456451 6 C px
383 -3.272671 14 C s 354 3.142009 13 C s
Vector 357 Occ=0.000000D+00 E= 3.801189D+00
MO Center= 4.1D-02, 6.3D-02, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.029845 3 N s 173 1.695037 6 C dyz
184 -1.693681 7 C s 199 1.541888 7 C dxy
358 1.477858 13 C s 242 1.219352 9 N s
405 1.220585 14 C dyz 160 1.161893 6 C px
97 1.147991 4 O s 329 -1.091527 12 C s
Vector 358 Occ=0.000000D+00 E= 3.813208D+00
MO Center= 1.0D+00, 5.5D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.924609 8 C px 185 1.583127 7 C px
242 -1.588257 9 N s 39 -1.536869 2 O s
10 1.478949 1 C s 468 -1.458790 21 H s
189 1.408064 7 C px 329 1.336493 12 C s
345 -1.282568 12 C dxz 218 -1.266500 8 C px
Vector 359 Occ=0.000000D+00 E= 3.827107D+00
MO Center= -4.1D-01, 5.0D-01, -2.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -1.496635 21 H s 10 1.390696 1 C s
374 1.332956 13 C dxz 185 1.324468 7 C px
158 1.272849 6 C pz 345 -1.255754 12 C dxz
39 -1.222329 2 O s 403 1.181506 14 C dxz
14 1.146008 1 C s 171 1.099688 6 C dxz
Vector 360 Occ=0.000000D+00 E= 3.834790D+00
MO Center= 1.0D+00, 3.5D-01, -1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.726599 7 C s 155 -4.122439 6 C s
213 -3.603300 8 C s 214 3.485654 8 C px
72 2.924757 3 N s 348 -2.073768 12 C dzz
160 1.819634 6 C px 158 -1.771585 6 C pz
359 1.754005 13 C px 387 1.662919 14 C s
Vector 361 Occ=0.000000D+00 E= 3.881264D+00
MO Center= 8.4D-01, 1.7D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.614773 6 C s 184 -2.807734 7 C s
374 -2.461908 13 C dxz 359 -2.073800 13 C px
345 1.913365 12 C dxz 401 -1.849618 14 C dxx
365 1.816711 13 C pz 394 -1.697497 14 C pz
72 -1.659200 3 N s 438 1.649386 18 H s
Vector 362 Occ=0.000000D+00 E= 3.896251D+00
MO Center= 1.6D+00, -4.3D-01, 1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 3.319948 8 C px 39 -2.744695 2 O s
185 2.755397 7 C px 332 -2.297586 12 C pz
388 -2.008569 14 C px 184 1.932599 7 C s
200 -1.869158 7 C dxz 232 1.753656 8 C dzz
216 -1.744810 8 C pz 10 1.655268 1 C s
Vector 363 Occ=0.000000D+00 E= 3.919763D+00
MO Center= -1.6D-01, 2.5D-01, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.981092 14 C dxz 468 -3.302163 21 H s
387 -2.999784 14 C s 343 2.971157 12 C dxx
388 -2.975181 14 C px 10 2.898004 1 C s
39 -2.585708 2 O s 213 -2.587731 8 C s
359 -2.553964 13 C px 377 -2.344783 13 C dzz
Vector 364 Occ=0.000000D+00 E= 3.946614D+00
MO Center= -1.0D+00, 8.0D-01, -3.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.497580 14 C s 155 -1.930462 6 C s
184 1.316530 7 C s 358 -1.292322 13 C s
213 -1.157607 8 C s 101 1.131345 4 O s
72 -1.100867 3 N s 390 1.058127 14 C pz
156 -0.954217 6 C px 158 0.944786 6 C pz
Vector 365 Occ=0.000000D+00 E= 3.967164D+00
MO Center= 1.5D-02, 2.1D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.944020 6 C s 387 -14.925335 14 C s
184 -14.662836 7 C s 213 14.021001 8 C s
329 -12.458778 12 C s 358 11.621689 13 C s
187 5.773667 7 C pz 156 5.423181 6 C px
214 -5.326363 8 C px 390 -5.342247 14 C pz
Vector 366 Occ=0.000000D+00 E= 3.982844D+00
MO Center= 9.4D-01, -2.8D-01, 7.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -7.166677 14 C s 213 6.924098 8 C s
358 6.572500 13 C s 184 -6.385082 7 C s
155 6.134121 6 C s 329 -4.035758 12 C s
330 2.531795 12 C px 246 -2.392414 9 N s
187 2.199353 7 C pz 383 2.059784 14 C s
Vector 367 Occ=0.000000D+00 E= 4.002467D+00
MO Center= 3.3D-01, 2.5D-01, -7.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.154715 6 C s 387 -4.478739 14 C s
184 -4.004515 7 C s 358 3.878502 13 C s
213 3.411822 8 C s 329 -2.529528 12 C s
304 2.262455 11 O s 330 2.047547 12 C px
214 -1.904539 8 C px 403 -1.794234 14 C dxz
Vector 368 Occ=0.000000D+00 E= 4.008162D+00
MO Center= 1.0D+00, 1.1D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.968549 8 C s 184 2.948565 7 C s
358 -2.864344 13 C s 329 2.830875 12 C s
155 -1.911235 6 C s 387 1.886442 14 C s
187 -1.331087 7 C pz 174 1.138484 6 C dzz
271 1.104365 10 O s 330 -1.015981 12 C px
Vector 369 Occ=0.000000D+00 E= 4.027041D+00
MO Center= 1.0D+00, 4.9D-01, -1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.067157 11 O s 358 1.071528 13 C s
216 0.921799 8 C pz 10 0.897028 1 C s
275 -0.870905 10 O s 390 -0.852162 14 C pz
332 0.814944 12 C pz 331 -0.752707 12 C py
359 0.748985 13 C px 472 -0.729435 21 H py
Vector 370 Occ=0.000000D+00 E= 4.043590D+00
MO Center= 4.3D-01, -9.5D-02, 7.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.806235 7 C s 213 -3.164728 8 C s
155 -3.092421 6 C s 329 2.726397 12 C s
158 -2.258898 6 C pz 216 2.115908 8 C pz
332 2.123513 12 C pz 358 -2.086086 13 C s
304 2.015764 11 O s 359 1.951228 13 C px
Vector 371 Occ=0.000000D+00 E= 4.072658D+00
MO Center= 1.2D+00, 3.8D-02, 7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -2.749090 21 H s 343 2.646731 12 C dxx
227 -2.083248 8 C dxx 246 -1.725219 9 N s
325 1.716947 12 C s 10 -1.604860 1 C s
406 1.584263 14 C dzz 189 1.534785 7 C px
200 -1.443772 7 C dxz 218 -1.408430 8 C px
Vector 372 Occ=0.000000D+00 E= 4.076398D+00
MO Center= 7.7D-01, 1.7D-01, -4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.935523 8 C s 358 8.331830 13 C s
387 -8.350796 14 C s 155 7.904284 6 C s
329 -6.262584 12 C s 184 -6.194952 7 C s
229 4.662727 8 C dxz 242 -3.839395 9 N s
246 -3.689480 9 N s 438 3.489124 18 H s
Vector 373 Occ=0.000000D+00 E= 4.092012D+00
MO Center= 4.3D-03, 1.6D-01, -6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.892449 14 C s 158 3.205657 6 C pz
184 -3.081377 7 C s 329 -2.712567 12 C s
383 -2.690671 14 C s 358 2.482801 13 C s
185 2.393733 7 C px 438 -2.379378 18 H s
401 -2.340792 14 C dxx 242 -2.287575 9 N s
Vector 374 Occ=0.000000D+00 E= 4.118995D+00
MO Center= -1.8D-01, 5.8D-01, -1.8D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.487658 14 C s 155 -4.617428 6 C s
184 3.756016 7 C s 158 3.046276 6 C pz
390 2.552632 14 C pz 185 2.353749 7 C px
171 2.044977 6 C dxz 214 2.039773 8 C px
358 -1.797368 13 C s 180 -1.588487 7 C s
Vector 375 Occ=0.000000D+00 E= 4.135517D+00
MO Center= -2.9D-01, 2.9D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.009724 7 C s 358 -2.551348 13 C s
377 2.549850 13 C dzz 246 -2.367207 9 N s
203 -2.247149 7 C dzz 478 -2.220296 22 H s
438 2.147643 18 H s 39 -2.085499 2 O s
180 -2.006400 7 C s 354 1.841801 13 C s
Vector 376 Occ=0.000000D+00 E= 4.138295D+00
MO Center= 1.3D+00, 2.1D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.967595 14 C s 329 4.520594 12 C s
155 -4.126626 6 C s 158 4.062015 6 C pz
468 3.407160 21 H s 185 3.172441 7 C px
343 -3.065824 12 C dxx 213 -2.945119 8 C s
358 -2.830616 13 C s 171 2.685630 6 C dxz
Vector 377 Occ=0.000000D+00 E= 4.151461D+00
MO Center= -9.6D-01, 7.5D-01, -3.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.411812 7 C s 329 -1.856934 12 C s
72 -1.492673 3 N s 246 1.248451 9 N s
468 -1.219338 21 H s 216 -1.121982 8 C pz
325 1.107643 12 C s 242 0.991693 9 N s
343 0.874995 12 C dxx 478 -0.865854 22 H s
Vector 378 Occ=0.000000D+00 E= 4.162482D+00
MO Center= 1.2D+00, 1.5D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.541481 12 C s 216 3.268752 8 C pz
246 -3.239053 9 N s 468 3.141361 21 H s
387 3.052056 14 C s 184 -2.879022 7 C s
325 -2.755489 12 C s 343 -2.512749 12 C dxx
155 -1.882810 6 C s 39 -1.824804 2 O s
Vector 379 Occ=0.000000D+00 E= 4.194773D+00
MO Center= 1.0D+00, 3.1D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.896123 13 C s 39 -4.286836 2 O s
388 -3.318522 14 C px 438 2.811445 18 H s
478 2.647933 22 H s 329 -2.392590 12 C s
361 2.101859 13 C pz 203 -2.076422 7 C dzz
304 -1.862514 11 O s 330 1.806735 12 C px
Vector 380 Occ=0.000000D+00 E= 4.207294D+00
MO Center= 1.2D+00, 4.5D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.359187 7 C s 213 -7.377241 8 C s
329 6.811917 12 C s 155 -5.334701 6 C s
180 -4.120863 7 C s 387 3.506699 14 C s
209 3.255506 8 C s 203 -3.006968 7 C dzz
325 -3.013734 12 C s 358 -2.865557 13 C s
Vector 381 Occ=0.000000D+00 E= 4.222214D+00
MO Center= 1.3D+00, 5.4D-01, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.488576 13 C s 329 -6.637659 12 C s
213 5.284846 8 C s 478 4.192073 22 H s
377 -3.970693 13 C dzz 354 -3.574075 13 C s
325 2.873982 12 C s 343 2.702345 12 C dxx
468 -2.286330 21 H s 10 -2.234918 1 C s
Vector 382 Occ=0.000000D+00 E= 4.242083D+00
MO Center= -5.2D-01, 4.2D-01, -1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827626 1 C s 155 -4.304500 6 C s
39 -3.596045 2 O s 387 2.857298 14 C s
358 2.814784 13 C s 43 -2.702970 2 O s
213 2.453297 8 C s 329 -2.038748 12 C s
388 -2.023502 14 C px 209 -1.867372 8 C s
Vector 383 Occ=0.000000D+00 E= 4.279128D+00
MO Center= 1.5D+00, -1.8D-01, 9.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -8.002430 13 C s 329 7.757704 12 C s
354 4.209154 13 C s 325 -3.335098 12 C s
155 -3.176779 6 C s 383 -3.142345 14 C s
372 3.051045 13 C dxx 387 3.021375 14 C s
377 2.737445 13 C dzz 184 2.664539 7 C s
Vector 384 Occ=0.000000D+00 E= 4.299285D+00
MO Center= 7.9D-01, -5.1D-02, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.729985 7 C s 213 -3.555564 8 C s
155 -3.135326 6 C s 216 -3.123447 8 C pz
329 -2.903208 12 C s 358 2.521070 13 C s
10 -2.395669 1 C s 185 2.308050 7 C px
214 2.204012 8 C px 229 2.168655 8 C dxz
Vector 385 Occ=0.000000D+00 E= 4.311485D+00
MO Center= 3.9D-01, 1.7D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.608483 8 C s 329 -4.422392 12 C s
155 -3.904945 6 C s 387 3.584683 14 C s
10 -3.219934 1 C s 372 2.845542 13 C dxx
151 2.610576 6 C s 383 -2.546527 14 C s
354 2.304950 13 C s 169 2.184791 6 C dxx
Vector 386 Occ=0.000000D+00 E= 4.351837D+00
MO Center= 8.4D-01, 1.9D-01, -7.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 4.992934 13 C px 329 -4.301481 12 C s
478 4.059430 22 H s 155 3.512118 6 C s
332 3.213350 12 C pz 358 3.071062 13 C s
361 2.984827 13 C pz 330 2.789483 12 C px
387 2.721731 14 C s 390 -2.605257 14 C pz
Vector 387 Occ=0.000000D+00 E= 4.365128D+00
MO Center= -9.9D-02, 1.3D-02, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.075164 13 C s 387 -4.446950 14 C s
185 -4.277338 7 C px 332 4.239420 12 C pz
359 4.258457 13 C px 330 3.643063 12 C px
214 -3.607663 8 C px 216 3.530107 8 C pz
390 -3.433585 14 C pz 478 -3.354418 22 H s
Vector 388 Occ=0.000000D+00 E= 4.471345D+00
MO Center= 2.6D-01, 1.3D-01, -6.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.796834 8 C s 229 5.179929 8 C dxz
185 -4.783765 7 C px 214 -4.259758 8 C px
158 -3.851405 6 C pz 330 3.186184 12 C px
184 -3.132466 7 C s 359 2.959274 13 C px
198 2.922797 7 C dxx 325 2.801004 12 C s
Vector 389 Occ=0.000000D+00 E= 4.495463D+00
MO Center= -1.4D+00, 2.2D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.089828 1 C s 358 3.398550 13 C s
403 -3.265791 14 C dxz 387 -3.004731 14 C s
43 -2.385721 2 O s 155 -2.246332 6 C s
185 -2.226681 7 C px 6 -2.196362 1 C s
14 -2.171422 1 C s 216 1.879528 8 C pz
Vector 390 Occ=0.000000D+00 E= 4.505566D+00
MO Center= 2.3D+00, -1.4D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -3.646539 11 O s 242 3.505057 9 N s
213 -3.172775 8 C s 229 -3.178015 8 C dxz
271 3.068621 10 O s 345 -3.021653 12 C dxz
332 2.771901 12 C pz 214 -2.112097 8 C px
448 -1.656371 19 H s 359 1.611165 13 C px
Vector 391 Occ=0.000000D+00 E= 4.540153D+00
MO Center= -1.0D+00, 8.5D-02, -6.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.085170 6 C pz 185 7.033860 7 C px
390 5.939537 14 C pz 359 -5.776850 13 C px
216 -5.171598 8 C pz 332 -5.119281 12 C pz
388 -5.078567 14 C px 214 4.409432 8 C px
10 4.080533 1 C s 156 3.154640 6 C px
Vector 392 Occ=0.000000D+00 E= 4.626579D+00
MO Center= -1.7D-01, 1.7D-01, -8.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.586453 14 C s 403 7.647859 14 C dxz
171 7.033725 6 C dxz 155 -6.235206 6 C s
229 -6.080776 8 C dxz 198 -5.891304 7 C dxx
372 5.892437 13 C dxx 213 -5.655228 8 C s
354 5.239234 13 C s 325 -4.937444 12 C s
Vector 393 Occ=0.000000D+00 E= 4.705543D+00
MO Center= 5.4D-01, 2.2D-02, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 4.917762 21 H s 438 -4.051044 18 H s
184 3.469065 7 C s 345 3.403699 12 C dxz
343 -3.172312 12 C dxx 203 2.664223 7 C dzz
202 -2.237461 7 C dyz 329 -2.239979 12 C s
358 -2.174524 13 C s 474 -1.942378 21 H px
Vector 394 Occ=0.000000D+00 E= 4.776351D+00
MO Center= -1.4D+00, -1.7D-01, 1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.504188 3 N s 358 3.116558 13 C s
478 -3.124552 22 H s 184 -2.423686 7 C s
377 2.211568 13 C dzz 169 -1.905596 6 C dxx
345 1.841528 12 C dxz 376 -1.799313 13 C dyz
374 -1.690630 13 C dxz 403 -1.657395 14 C dxz
Vector 395 Occ=0.000000D+00 E= 4.808321D+00
MO Center= 4.4D-01, -1.6D-01, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.525047 7 C s 358 -6.191657 13 C s
329 4.758980 12 C s 155 -4.526727 6 C s
214 3.942148 8 C px 438 -3.919866 18 H s
388 3.821087 14 C px 156 -3.678587 6 C px
229 -3.517903 8 C dxz 203 3.381890 7 C dzz
Vector 396 Occ=0.000000D+00 E= 4.880881D+00
MO Center= -7.4D-01, -6.8D-02, -3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.306268 14 C s 68 -3.913771 3 N s
184 2.674840 7 C s 213 -2.674117 8 C s
478 -2.393805 22 H s 377 2.165743 13 C dzz
156 -2.058361 6 C px 358 -1.972754 13 C s
383 -1.928017 14 C s 468 1.890097 21 H s
Vector 397 Occ=0.000000D+00 E= 4.925952D+00
MO Center= 4.3D-01, -3.0D-01, 8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.391442 7 C s 213 -3.201314 8 C s
185 2.243915 7 C px 358 -2.049912 13 C s
156 -1.906258 6 C px 68 -1.810196 3 N s
246 1.742075 9 N s 388 1.718986 14 C px
387 1.706082 14 C s 158 1.681541 6 C pz
Vector 398 Occ=0.000000D+00 E= 4.940651D+00
MO Center= -1.9D+00, -3.3D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.088601 7 C s 158 -4.495086 6 C pz
387 -3.875611 14 C s 156 -2.676648 6 C px
388 2.563791 14 C px 185 -2.344333 7 C px
358 -2.179767 13 C s 390 -2.152628 14 C pz
187 -1.984103 7 C pz 213 -1.936802 8 C s
Vector 399 Occ=0.000000D+00 E= 4.976060D+00
MO Center= 2.2D-01, -6.2D-02, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -3.463892 8 C dxz 171 3.436248 6 C dxz
329 3.266112 12 C s 403 2.981122 14 C dxz
184 2.804371 7 C s 372 2.608352 13 C dxx
198 -2.563502 7 C dxx 387 2.421437 14 C s
345 -2.326602 12 C dxz 383 -2.309455 14 C s
Vector 400 Occ=0.000000D+00 E= 5.028471D+00
MO Center= -1.3D+00, 8.8D-01, -3.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.378189 1 C py 19 1.213919 1 C dxy
408 0.873931 15 H s 418 -0.856205 16 H s
422 0.805458 16 H py 22 -0.664579 1 C dyz
412 0.616757 15 H py 419 0.568724 16 H s
409 -0.560413 15 H s 413 0.474329 15 H pz
Vector 401 Occ=0.000000D+00 E= 5.040184D+00
MO Center= -2.2D+00, -2.3D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.165132 4 O s 130 -1.883275 5 O s
74 -1.553123 3 N py 83 -1.223979 3 N dxy
75 1.191695 3 N pz 387 1.085419 14 C s
246 1.047390 9 N s 219 -0.842425 8 C py
86 0.770450 3 N dyz 171 0.756145 6 C dxz
Vector 402 Occ=0.000000D+00 E= 5.068984D+00
MO Center= 2.2D+00, -3.7D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.835422 9 N s 155 2.269188 6 C s
184 -2.278181 7 C s 358 2.259017 13 C s
229 1.889518 8 C dxz 329 -1.629511 12 C s
388 -1.617230 14 C px 156 1.572019 6 C px
387 -1.536727 14 C s 304 -1.489171 11 O s
Vector 403 Occ=0.000000D+00 E= 5.090958D+00
MO Center= -2.0D+00, 1.3D-01, -6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.950581 5 O s 161 -1.737856 6 C py
75 -1.656696 3 N pz 184 1.609970 7 C s
101 -1.509312 4 O s 74 1.410002 3 N py
393 1.395536 14 C py 158 -1.125096 6 C pz
37 -1.012591 2 O py 155 -0.927814 6 C s
Vector 404 Occ=0.000000D+00 E= 5.101642D+00
MO Center= -1.5D+00, 7.4D-01, -2.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 1.631105 14 C px 359 1.573383 13 C px
7 -1.416785 1 C px 39 1.286971 2 O s
428 -1.172085 17 H s 15 1.141471 1 C px
332 1.069099 12 C pz 158 -1.014001 6 C pz
185 -0.951219 7 C px 216 0.926795 8 C pz
Vector 405 Occ=0.000000D+00 E= 5.110959D+00
MO Center= -1.2D+00, -7.1D-01, 7.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -2.731261 14 C s 213 2.654844 8 C s
358 2.455300 13 C s 160 -2.277801 6 C px
72 -2.158103 3 N s 155 1.887055 6 C s
184 -1.633131 7 C s 392 1.553091 14 C px
388 -1.542371 14 C px 246 -1.466997 9 N s
Vector 406 Occ=0.000000D+00 E= 5.120490D+00
MO Center= -2.8D-01, -2.2D-01, 5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.291946 3 N s 358 1.822573 13 C s
160 1.757591 6 C px 158 1.637958 6 C pz
68 -1.575235 3 N s 14 -1.299752 1 C s
394 -1.275729 14 C pz 101 -1.202126 4 O s
334 1.186615 12 C px 185 1.146731 7 C px
Vector 407 Occ=0.000000D+00 E= 5.137768D+00
MO Center= -1.9D+00, 2.1D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.984551 3 N s 130 -1.558865 5 O s
160 1.561174 6 C px 171 -1.370602 6 C dxz
68 -1.334695 3 N s 10 -1.246897 1 C s
14 -1.206293 1 C s 156 -1.194632 6 C px
403 -1.114776 14 C dxz 198 0.971795 7 C dxx
Vector 408 Occ=0.000000D+00 E= 5.150226D+00
MO Center= 1.9D+00, -2.2D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 -1.226322 18 H s 214 -1.217478 8 C px
183 1.186472 7 C pz 216 1.130548 8 C pz
101 1.061963 4 O s 185 -0.996309 7 C px
300 0.872375 11 O s 212 0.863730 8 C pz
198 -0.845297 7 C dxx 210 -0.807002 8 C px
Vector 409 Occ=0.000000D+00 E= 5.170406D+00
MO Center= -5.4D-01, -2.0D-01, 3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.430794 6 C px 171 2.859751 6 C dxz
184 -2.743225 7 C s 72 -2.598122 3 N s
358 2.386421 13 C s 438 -2.273637 18 H s
68 2.216747 3 N s 388 -1.899031 14 C px
69 1.827041 3 N px 39 -1.750965 2 O s
Vector 410 Occ=0.000000D+00 E= 5.197768D+00
MO Center= 6.0D-02, -8.8D-02, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.871257 3 N s 72 -2.650248 3 N s
214 2.550872 8 C px 184 1.783371 7 C s
242 -1.607478 9 N s 158 -1.582057 6 C pz
330 -1.526019 12 C px 169 -1.464352 6 C dxx
130 1.451830 5 O s 329 1.420644 12 C s
Vector 411 Occ=0.000000D+00 E= 5.238695D+00
MO Center= 2.3D+00, -4.0D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.220467 13 C s 271 2.122635 10 O s
329 1.994000 12 C s 184 1.815718 7 C s
242 -1.748987 9 N s 257 -1.657218 9 N dxy
189 1.612982 7 C px 304 1.434342 11 O s
160 -1.422007 6 C px 300 -1.397000 11 O s
Vector 412 Occ=0.000000D+00 E= 5.248987D+00
MO Center= 2.4D+00, -4.1D-01, 1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -2.150210 8 C dxz 184 2.024860 7 C s
275 1.624493 10 O s 155 -1.498941 6 C s
343 1.472718 12 C dxx 300 1.451492 11 O s
468 -1.369074 21 H s 214 1.240856 8 C px
438 -1.197078 18 H s 203 1.157827 7 C dzz
Vector 413 Occ=0.000000D+00 E= 5.267221D+00
MO Center= 1.9D+00, -4.6D-01, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 3.588793 8 C dxz 242 -3.305119 9 N s
184 3.288311 7 C s 214 2.743416 8 C px
227 2.697063 8 C dxx 258 -2.540718 9 N dxz
203 -2.492040 7 C dzz 343 -2.335852 12 C dxx
468 2.316603 21 H s 438 2.262134 18 H s
Vector 414 Occ=0.000000D+00 E= 5.302539D+00
MO Center= -9.2D-01, -2.2D-02, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.662653 3 N s 155 4.554778 6 C s
184 -4.471152 7 C s 387 -3.614258 14 C s
156 3.254221 6 C px 174 -3.198548 6 C dzz
72 -2.966664 3 N s 229 2.904891 8 C dxz
388 -2.862385 14 C px 151 -2.652701 6 C s
Vector 415 Occ=0.000000D+00 E= 5.329896D+00
MO Center= 2.0D+00, -7.1D-02, 4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.869654 12 C s 246 -2.771958 9 N s
216 2.583514 8 C pz 358 -2.204740 13 C s
185 -2.140656 7 C px 343 -2.107855 12 C dxx
158 -1.936141 6 C pz 304 1.942212 11 O s
355 1.653579 13 C px 328 1.632557 12 C pz
Vector 416 Occ=0.000000D+00 E= 5.350416D+00
MO Center= 1.2D+00, -1.5D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.788697 12 C s 242 -2.817246 9 N s
358 -2.447127 13 C s 200 -2.421340 7 C dxz
181 2.402043 7 C px 232 2.376482 8 C dzz
325 -2.212627 12 C s 328 -2.166418 12 C pz
246 -2.078353 9 N s 171 1.960514 6 C dxz
Vector 417 Occ=0.000000D+00 E= 5.423162D+00
MO Center= 1.5D+00, -3.4D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.664042 9 N s 68 -3.579886 3 N s
214 -2.900160 8 C px 329 -2.880285 12 C s
216 -2.608175 8 C pz 209 -2.540530 8 C s
229 2.305102 8 C dxz 238 -2.108167 9 N s
181 1.943810 7 C px 184 -1.805918 7 C s
Vector 418 Occ=0.000000D+00 E= 5.469891D+00
MO Center= -2.1D+00, -1.7D-01, 6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.817802 9 N s 171 -2.375889 6 C dxz
387 2.082001 14 C s 403 -1.681454 14 C dxz
83 1.668884 3 N dxy 86 -1.645844 3 N dyz
184 -1.632296 7 C s 180 1.622429 7 C s
82 -1.586148 3 N dxx 170 1.575560 6 C dxy
Vector 419 Occ=0.000000D+00 E= 5.493692D+00
MO Center= -2.2D+00, -5.3D-01, 8.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.163007 3 N s 387 -3.774687 14 C s
156 3.721132 6 C px 155 3.080177 6 C s
184 -2.898668 7 C s 69 2.623309 3 N px
151 -2.558476 6 C s 84 -2.520110 3 N dxz
388 -2.176309 14 C px 83 2.039300 3 N dxy
Vector 420 Occ=0.000000D+00 E= 5.655351D+00
MO Center= -1.8D-01, 1.9D-01, -6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.723701 6 C s 390 -2.957184 14 C pz
242 2.711118 9 N s 171 -2.615787 6 C dxz
403 -2.452995 14 C dxz 359 2.137696 13 C px
158 -1.990086 6 C pz 358 1.973297 13 C s
329 -1.949153 12 C s 184 -1.616140 7 C s
Vector 421 Occ=0.000000D+00 E= 5.667300D+00
MO Center= 1.1D+00, -2.6D-02, 4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.875718 7 C s 242 3.301874 9 N s
155 -3.125130 6 C s 390 2.414217 14 C pz
403 2.325525 14 C dxz 213 -2.275763 8 C s
229 -2.232775 8 C dxz 171 2.126615 6 C dxz
158 1.936736 6 C pz 359 -1.914991 13 C px
Vector 422 Occ=0.000000D+00 E= 5.777529D+00
MO Center= 3.0D+00, -3.1D-02, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.189509 9 N s 268 -1.424720 10 O px
243 -1.358924 9 N px 209 -1.329403 8 C s
232 -1.299160 8 C dzz 229 1.239285 8 C dxz
259 -1.153375 9 N dyy 214 -1.134845 8 C px
218 -1.099313 8 C px 184 -1.072957 7 C s
Vector 423 Occ=0.000000D+00 E= 6.006582D+00
MO Center= 3.2D+00, 1.8D-01, 1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.999637 12 C s 184 -1.946960 7 C s
216 1.838760 8 C pz 269 -1.655474 10 O py
214 -1.548198 8 C px 448 1.415317 19 H s
213 -1.325573 8 C s 246 1.284409 9 N s
304 -1.166367 11 O s 245 -1.095861 9 N pz
Vector 424 Occ=0.000000D+00 E= 6.111390D+00
MO Center= 2.6D-01, 7.2D-02, -4.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.612187 6 C s 358 4.396876 13 C s
403 -3.380217 14 C dxz 329 -3.299694 12 C s
184 -3.238029 7 C s 388 -2.983619 14 C px
387 -2.951890 14 C s 156 2.809688 6 C px
213 2.441399 8 C s 361 1.897400 13 C pz
Vector 425 Occ=0.000000D+00 E= 6.120119D+00
MO Center= 8.3D-01, 2.3D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.618257 7 C s 155 -4.050138 6 C s
358 -3.560653 13 C s 403 2.974785 14 C dxz
388 2.682246 14 C px 156 -2.524029 6 C px
329 2.138312 12 C s 213 -2.042592 8 C s
242 -1.948954 9 N s 387 1.851271 14 C s
Vector 426 Occ=0.000000D+00 E= 6.335323D+00
MO Center= -2.5D+00, -4.4D-01, 8.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.411280 3 N s 64 -1.960530 3 N s
184 1.569141 7 C s 358 -1.575455 13 C s
85 -1.560192 3 N dyy 155 -1.363087 6 C s
329 1.255229 12 C s 213 -1.207459 8 C s
124 1.200676 5 O py 72 -1.192527 3 N s
Vector 427 Occ=0.000000D+00 E= 6.470255D+00
MO Center= -2.6D+00, -3.4D-01, 8.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.105893 3 N py 83 -1.467344 3 N dxy
101 -1.464336 4 O s 130 1.428615 5 O s
70 1.402766 3 N py 112 1.403925 4 O dxy
144 -1.376526 5 O dyz 67 -1.234353 3 N pz
124 1.167727 5 O py 97 -1.158952 4 O s
Vector 428 Occ=0.000000D+00 E= 6.794723D+00
MO Center= -2.6D+00, -5.9D-01, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.647902 7 C s 213 -1.590326 8 C s
387 1.150651 14 C s 136 -1.122279 5 O dxz
68 -1.089677 3 N s 185 1.007488 7 C px
156 -0.936802 6 C px 158 0.939582 6 C pz
358 -0.892169 13 C s 214 0.866775 8 C px
Vector 429 Occ=0.000000D+00 E= 6.835987D+00
MO Center= -2.7D+00, -2.6D-01, 8.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.543883 14 C s 10 1.525715 1 C s
158 1.430130 6 C pz 185 1.021560 7 C px
184 -0.996229 7 C s 136 -0.930689 5 O dxz
106 -0.861616 4 O dxy 46 0.827433 2 O pz
135 -0.810357 5 O dxy 43 -0.774199 2 O s
Vector 430 Occ=0.000000D+00 E= 6.867667D+00
MO Center= -2.9D+00, 2.8D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.470701 7 C s 72 -1.725480 3 N s
107 -1.386074 4 O dxz 156 -1.319785 6 C px
109 -1.130417 4 O dyz 70 -1.101661 3 N py
213 -1.010937 8 C s 126 -0.999322 5 O s
187 -0.913873 7 C pz 113 0.854991 4 O dxz
Vector 431 Occ=0.000000D+00 E= 6.874541D+00
MO Center= -2.3D+00, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.515120 3 N s 213 -1.635369 8 C s
214 1.545881 8 C px 68 1.457521 3 N s
184 1.162433 7 C s 387 -1.149009 14 C s
156 1.132970 6 C px 69 0.999536 3 N px
158 -0.944760 6 C pz 134 -0.913895 5 O dxx
Vector 432 Occ=0.000000D+00 E= 6.889718D+00
MO Center= 2.8D+00, -1.2D-02, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.352804 7 C s 283 -1.216569 10 O dyz
156 -0.877325 6 C px 289 0.715178 10 O dyz
155 -0.688136 6 C s 308 -0.651824 11 O dxx
160 -0.600621 6 C px 187 -0.574970 7 C pz
311 0.577204 11 O dyy 189 0.528382 7 C px
Vector 433 Occ=0.000000D+00 E= 6.942002D+00
MO Center= 2.8D+00, -5.5D-02, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.775905 9 N s 246 1.181708 9 N s
283 1.153132 10 O dyz 155 -1.017547 6 C s
213 -0.995300 8 C s 387 0.866319 14 C s
156 -0.775025 6 C px 289 -0.755544 10 O dyz
308 -0.711595 11 O dxx 311 0.697467 11 O dyy
Vector 434 Occ=0.000000D+00 E= 6.990243D+00
MO Center= -2.6D+00, -3.4D-01, 8.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.118814 1 C s 213 1.095190 8 C s
107 -1.003169 4 O dxz 171 -0.829448 6 C dxz
358 0.795810 13 C s 185 -0.768490 7 C px
113 0.717044 4 O dxz 184 -0.703540 7 C s
139 -0.698023 5 O dzz 403 -0.661210 14 C dxz
Vector 435 Occ=0.000000D+00 E= 7.005474D+00
MO Center= 2.1D+00, -7.3D-02, 1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.203472 11 O dyz 155 0.930340 6 C s
281 -0.918787 10 O dxz 318 -0.816464 11 O dyz
185 0.777332 7 C px 214 0.745880 8 C px
242 -0.675207 9 N s 309 -0.608818 11 O dxy
48 0.598451 2 O dxy 310 0.579384 11 O dxz
Vector 436 Occ=0.000000D+00 E= 7.016224D+00
MO Center= -1.4D+00, 2.5D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.596823 2 O dxy 54 -1.086781 2 O dxy
158 -0.869200 6 C pz 185 -0.813997 7 C px
387 -0.792230 14 C s 189 -0.562999 7 C px
25 0.531813 1 C dxy 160 0.490019 6 C px
41 -0.485682 2 O py 390 -0.477145 14 C pz
Vector 437 Occ=0.000000D+00 E= 7.035477D+00
MO Center= -2.6D+00, -3.9D-01, 7.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.009937 14 C s 158 2.772148 6 C pz
184 -2.494266 7 C s 390 1.592426 14 C pz
185 1.210167 7 C px 156 1.038485 6 C px
388 -0.909954 14 C px 71 -0.881626 3 N pz
157 -0.878719 6 C py 109 0.746919 4 O dyz
Vector 438 Occ=0.000000D+00 E= 7.055188D+00
MO Center= 2.9D+00, 1.4D-02, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.214357 10 O dxz 310 1.063059 11 O dxz
245 -1.022110 9 N pz 287 -0.907037 10 O dxz
316 -0.893883 11 O dxz 246 -0.850505 9 N s
213 0.761199 8 C s 343 -0.746230 12 C dxx
468 0.669401 21 H s 283 0.646164 10 O dyz
Vector 439 Occ=0.000000D+00 E= 7.067967D+00
MO Center= 2.3D+00, 1.3D-01, 1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.208976 7 C s 213 -0.970592 8 C s
310 -0.759154 11 O dxz 279 0.747858 10 O dxx
185 0.617949 7 C px 280 -0.599520 10 O dxy
51 0.595793 2 O dyz 216 -0.591265 8 C pz
271 -0.583696 10 O s 285 -0.512509 10 O dxx
Vector 440 Occ=0.000000D+00 E= 7.071790D+00
MO Center= -1.0D+00, 4.0D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.468493 2 O dyz 57 -1.077065 2 O dyz
158 -0.814527 6 C pz 387 -0.774029 14 C s
402 -0.676638 14 C dxy 48 0.634119 2 O dxy
213 0.596027 8 C s 185 -0.536034 7 C px
72 0.493003 3 N s 54 -0.472525 2 O dxy
Vector 441 Occ=0.000000D+00 E= 7.103185D+00
MO Center= -2.4D+00, -3.9D-01, 9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.618598 7 C s 158 -2.192441 6 C pz
387 -1.736241 14 C s 156 -1.086604 6 C px
390 -1.003368 14 C pz 185 -0.993078 7 C px
10 -0.865291 1 C s 135 -0.843094 5 O dxy
70 0.806785 3 N py 358 -0.807145 13 C s
Vector 442 Occ=0.000000D+00 E= 7.114690D+00
MO Center= 2.7D+00, -5.4D-02, 1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.213477 11 O s 246 1.186569 9 N s
218 -1.061333 8 C px 309 0.994278 11 O dxy
387 0.969895 14 C s 458 -0.852157 20 H s
315 -0.799038 11 O dxy 39 -0.775497 2 O s
229 -0.777436 8 C dxz 158 0.744433 6 C pz
Vector 443 Occ=0.000000D+00 E= 7.206740D+00
MO Center= -2.6D+00, -3.4D-01, 6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.949764 3 N s 69 1.735452 3 N px
156 1.598390 6 C px 39 1.198557 2 O s
135 1.033636 5 O dxy 72 0.979654 3 N s
141 -0.962994 5 O dxy 136 -0.834803 5 O dxz
158 -0.829671 6 C pz 10 -0.817127 1 C s
Vector 444 Occ=0.000000D+00 E= 7.236798D+00
MO Center= 3.1D+00, 8.0D-02, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.691060 10 O s 300 -3.079781 11 O s
184 1.631595 7 C s 448 -1.525480 19 H s
272 -1.386148 10 O px 458 1.235928 20 H s
155 -1.092129 6 C s 243 -1.051329 9 N px
290 -0.935912 10 O dzz 213 -0.858345 8 C s
Vector 445 Occ=0.000000D+00 E= 7.246486D+00
MO Center= -1.9D+00, 3.9D-01, -1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.942200 2 O s 155 -3.974421 6 C s
406 -2.848771 14 C dzz 184 2.669901 7 C s
358 -2.499880 13 C s 383 -2.392247 14 C s
151 2.348273 6 C s 329 2.289515 12 C s
40 2.183450 2 O px 372 1.908799 13 C dxx
Vector 446 Occ=0.000000D+00 E= 7.302326D+00
MO Center= 2.7D+00, -1.5D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.313201 9 N s 300 -4.204546 11 O s
271 -3.104944 10 O s 216 -1.872892 8 C pz
244 1.416245 9 N py 229 -1.351522 8 C dxz
243 -1.266857 9 N px 214 -1.213083 8 C px
272 1.150953 10 O px 329 -1.135466 12 C s
Vector 447 Occ=0.000000D+00 E= 7.438705D+00
MO Center= -2.5D+00, -7.4D-01, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.238357 5 O s 72 3.182670 3 N s
156 2.366395 6 C px 388 -1.935041 14 C px
97 1.834055 4 O s 69 1.780814 3 N px
128 1.701639 5 O py 184 -1.612035 7 C s
64 -1.569220 3 N s 144 -1.552353 5 O dyz
Vector 448 Occ=0.000000D+00 E= 7.442863D+00
MO Center= -2.8D+00, -2.3D-02, 6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.718048 4 O s 126 -2.601627 5 O s
70 -2.380061 3 N py 69 1.932801 3 N px
98 1.552697 4 O px 106 1.363429 4 O dxy
99 -1.229149 4 O py 71 1.150170 3 N pz
72 1.132407 3 N s 387 -1.115416 14 C s
Vector 449 Occ=0.000000D+00 E= 7.494644D+00
MO Center= 3.5D+00, 3.0D-01, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
448 -1.852478 19 H s 273 1.801281 10 O py
286 -1.573008 10 O dxy 280 1.520075 10 O dxy
242 1.348701 9 N s 184 -1.156133 7 C s
455 0.854729 19 H py 214 -0.846670 8 C px
289 0.703321 10 O dyz 283 -0.693438 10 O dyz
Vector 450 Occ=0.000000D+00 E= 7.513624D+00
MO Center= 2.3D+00, -3.4D-01, 2.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.128131 9 N s 246 2.750846 9 N s
304 -1.910896 11 O s 458 -1.891831 20 H s
303 1.682132 11 O pz 316 1.110679 11 O dxz
216 -1.068853 8 C pz 310 -1.033807 11 O dxz
302 -1.017185 11 O py 329 -1.011853 12 C s
Vector 451 Occ=0.000000D+00 E= 7.548863D+00
MO Center= -1.8D+00, 4.0D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.366695 2 O s 358 -3.575081 13 C s
387 3.591394 14 C s 155 -2.767719 6 C s
401 -2.770227 14 C dxx 156 -2.665869 6 C px
184 2.414429 7 C s 354 2.167426 13 C s
388 2.104041 14 C px 390 2.108592 14 C pz
Vector 452 Occ=0.000000D+00 E= 7.593921D+00
MO Center= -1.9D+00, 4.5D-01, -1.9D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.349047 13 C s 388 -4.035950 14 C px
403 2.913170 14 C dxz 39 -2.724486 2 O s
42 -2.548404 2 O pz 387 -2.473053 14 C s
155 2.225078 6 C s 329 -2.074077 12 C s
156 2.027746 6 C px 184 -2.005951 7 C s
Vector 453 Occ=0.000000D+00 E= 8.637066D+00
MO Center= 3.9D-01, 4.7D-02, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.496745 7 C s 325 3.322637 12 C s
213 3.220340 8 C s 354 3.106042 13 C s
387 3.010129 14 C s 383 2.759610 14 C s
246 -2.625362 9 N s 151 2.465556 6 C s
155 2.231237 6 C s 358 2.173310 13 C s
Vector 454 Occ=0.000000D+00 E= 8.747340D+00
MO Center= 3.4D-01, 3.3D-02, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.838138 6 C s 354 -3.779539 13 C s
180 3.694978 7 C s 325 -3.133175 12 C s
151 3.015149 6 C s 72 -2.697073 3 N s
329 -2.668783 12 C s 358 -2.350207 13 C s
184 1.975273 7 C s 195 -1.660301 7 C dyy
Vector 455 Occ=0.000000D+00 E= 8.758508D+00
MO Center= 3.2D-01, 5.6D-02, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.330557 14 C s 213 4.155115 8 C s
383 -3.729630 14 C s 209 3.409274 8 C s
325 2.697216 12 C s 246 -2.473484 9 N s
151 -2.288500 6 C s 401 1.997823 14 C dxx
398 1.970983 14 C dyy 180 1.953464 7 C s
Vector 456 Occ=0.000000D+00 E= 8.857874D+00
MO Center= -1.6D+00, 8.4D-01, -3.3D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.888588 1 C s 6 5.321855 1 C s
24 -3.358112 1 C dxx 27 -3.278094 1 C dyy
23 -3.217791 1 C dzz 18 -3.200723 1 C dxx
21 -3.211384 1 C dyy 29 -3.138670 1 C dzz
43 -2.220962 2 O s 387 1.914328 14 C s
Vector 457 Occ=0.000000D+00 E= 8.965476D+00
MO Center= 3.2D-01, 4.2D-02, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.390533 14 C s 213 6.112720 8 C s
155 -4.053433 6 C s 358 -3.584164 13 C s
209 3.367541 8 C s 383 2.891128 14 C s
246 -2.729196 9 N s 401 -2.242599 14 C dxx
329 -2.168744 12 C s 184 -2.129432 7 C s
Vector 458 Occ=0.000000D+00 E= 8.983585D+00
MO Center= 4.0D-01, 3.6D-02, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.298522 6 C s 329 5.110024 12 C s
184 -4.967381 7 C s 358 -4.891511 13 C s
325 2.888541 12 C s 180 -2.814994 7 C s
151 2.788268 6 C s 354 -2.700032 13 C s
343 -1.835658 12 C dxx 377 1.819868 13 C dzz
Vector 459 Occ=0.000000D+00 E= 9.101992D+00
MO Center= 4.5D-01, 7.9D-03, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.170915 7 C s 213 8.150842 8 C s
155 7.829010 6 C s 358 7.594332 13 C s
387 -7.591997 14 C s 329 -7.447897 12 C s
180 -2.175898 7 C s 209 2.045823 8 C s
325 -1.984059 12 C s 354 1.945392 13 C s
Vector 460 Occ=0.000000D+00 E= 1.276117D+01
MO Center= -2.2D+00, -3.5D-01, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.234023 3 N s 64 6.818095 3 N s
76 -3.237293 3 N dxx 79 -3.233973 3 N dyy
81 -3.233090 3 N dzz 87 -2.699999 3 N dzz
82 -2.667448 3 N dxx 85 -2.634264 3 N dyy
60 -1.860410 3 N s 72 -1.267130 3 N s
Vector 461 Occ=0.000000D+00 E= 1.286495D+01
MO Center= 2.6D+00, -5.3D-01, 1.3D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.639965 9 N s 238 6.526452 9 N s
250 -3.230379 9 N dxx 253 -3.237670 9 N dyy
255 -3.222955 9 N dzz 259 -2.818979 9 N dyy
261 -2.817321 9 N dzz 256 -2.764410 9 N dxx
246 -1.909918 9 N s 234 -1.857850 9 N s
Vector 462 Occ=0.000000D+00 E= 1.783747D+01
MO Center= -2.6D+00, -4.7D-01, 9.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.676673 3 N s 122 5.507906 5 O s
126 5.157448 5 O s 93 5.087141 4 O s
97 4.788724 4 O s 130 -3.929079 5 O s
101 -3.807549 4 O s 134 -2.405799 5 O dxx
137 -2.415698 5 O dyy 139 -2.409637 5 O dzz
Vector 463 Occ=0.000000D+00 E= 1.786468D+01
MO Center= 2.7D+00, -1.5D-01, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.936339 9 N s 296 6.174580 11 O s
300 5.689588 11 O s 304 -5.238220 11 O s
271 4.426875 10 O s 267 4.343448 10 O s
275 -4.200622 10 O s 308 -2.701212 11 O dxx
311 -2.696333 11 O dyy 313 -2.703010 11 O dzz
Vector 464 Occ=0.000000D+00 E= 1.792553D+01
MO Center= 3.1D+00, 9.7D-02, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.132623 10 O s 271 5.798306 10 O s
275 -5.488835 10 O s 296 -4.369690 11 O s
300 -4.016216 11 O s 304 3.702595 11 O s
279 -2.703017 10 O dxx 284 -2.707681 10 O dzz
282 -2.690927 10 O dyy 285 -2.321920 10 O dxx
Vector 465 Occ=0.000000D+00 E= 1.797744D+01
MO Center= -1.9D+00, 3.7D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.570024 2 O s 35 7.070174 2 O s
358 -4.004175 13 C s 387 3.415853 14 C s
155 -3.315900 6 C s 47 -3.252751 2 O dxx
50 -3.227613 2 O dyy 52 -3.210659 2 O dzz
388 3.202480 14 C px 184 3.071117 7 C s
Vector 466 Occ=0.000000D+00 E= 1.806116D+01
MO Center= -2.7D+00, -2.8D-01, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.167332 4 O s 130 -6.286427 5 O s
97 -6.052519 4 O s 93 -5.438685 4 O s
126 5.423256 5 O s 122 4.821489 5 O s
74 -4.076777 3 N py 75 2.506759 3 N pz
105 2.442240 4 O dxx 108 2.438901 4 O dyy
Vector 467 Occ=0.000000D+00 E= 3.520282D+01
MO Center= 3.3D-01, 1.5D-01, -7.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380606 1 C s 358 4.731831 13 C s
180 3.351648 7 C s 354 3.267642 13 C s
213 3.194020 8 C s 325 3.007597 12 C s
246 -2.816967 9 N s 155 2.783676 6 C s
350 -2.554127 13 C s 43 -2.390827 2 O s
Vector 468 Occ=0.000000D+00 E= 3.553405D+01
MO Center= -1.4D+00, 7.7D-01, -3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.244545 1 C s 6 4.542154 1 C s
2 -4.323348 1 C s 24 -3.356175 1 C dxx
27 -3.212753 1 C dyy 29 -3.154558 1 C dzz
18 -2.652262 1 C dxx 21 -2.665252 1 C dyy
23 -2.636589 1 C dzz 1 2.419791 1 C s
Vector 469 Occ=0.000000D+00 E= 3.602656D+01
MO Center= 1.0D+00, 9.2D-02, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.701057 12 C s 184 -4.624036 7 C s
358 -4.613342 13 C s 325 4.225792 12 C s
155 3.753801 6 C s 321 -3.508595 12 C s
343 -2.845430 12 C dxx 348 -2.434467 12 C dzz
346 -2.301233 12 C dyy 180 -2.248357 7 C s
Vector 470 Occ=0.000000D+00 E= 3.615889D+01
MO Center= 4.2D-01, 1.3D-01, -6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.380895 8 C s 358 -4.577254 13 C s
387 4.037323 14 C s 354 -3.258173 13 C s
155 2.960078 6 C s 246 -2.563922 9 N s
350 2.537330 13 C s 151 2.475388 6 C s
209 2.481342 8 C s 383 2.286218 14 C s
Vector 471 Occ=0.000000D+00 E= 3.628945D+01
MO Center= -2.7D-01, 1.3D-02, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.521926 14 C s 155 -6.041052 6 C s
180 -3.545084 7 C s 213 3.180162 8 C s
401 -3.102481 14 C dxx 383 3.014970 14 C s
379 -2.971268 14 C s 354 2.729679 13 C s
176 2.333075 7 C s 406 -2.284002 14 C dzz
Vector 472 Occ=0.000000D+00 E= 3.648675D+01
MO Center= 3.3D-01, -8.1D-02, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.466208 8 C s 209 4.123836 8 C s
155 -3.585074 6 C s 151 -3.547637 6 C s
205 -3.116613 8 C s 383 -3.077849 14 C s
246 -2.939419 9 N s 147 2.527545 6 C s
232 -2.272060 8 C dzz 242 2.235523 9 N s
Vector 473 Occ=0.000000D+00 E= 3.685571D+01
MO Center= 1.8D-01, -1.2D-02, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.180632 6 C s 184 -5.048325 7 C s
387 -4.862797 14 C s 213 4.716869 8 C s
358 3.710834 13 C s 180 -3.373013 7 C s
329 -3.242705 12 C s 151 3.015249 6 C s
383 -3.019591 14 C s 354 2.944468 13 C s
Vector 474 Occ=0.000000D+00 E= 5.102099D+01
MO Center= 1.9D+00, -5.1D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.322328 9 N s 238 4.479072 9 N s
234 -4.118744 9 N s 68 -3.304962 3 N s
261 -2.823245 9 N dzz 259 -2.799025 9 N dyy
256 -2.763591 9 N dxx 233 2.430072 9 N s
250 -2.406256 9 N dxx 253 -2.418231 9 N dyy
Vector 475 Occ=0.000000D+00 E= 5.129517D+01
MO Center= -1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.481308 3 N s 64 5.134751 3 N s
242 4.220332 9 N s 60 -4.149351 3 N s
82 -2.550085 3 N dxx 87 -2.554612 3 N dzz
59 2.437063 3 N s 76 -2.425912 3 N dxx
79 -2.436526 3 N dyy 81 -2.436049 3 N dzz
Vector 476 Occ=0.000000D+00 E= 6.755161D+01
MO Center= -2.6D+00, -5.2D-01, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.652704 3 N s 126 5.316554 5 O s
97 4.681121 4 O s 130 -4.493818 5 O s
101 -3.975522 4 O s 122 3.883162 5 O s
93 3.424459 4 O s 118 -3.255255 5 O s
89 -2.871071 4 O s 160 2.546700 6 C px
Vector 477 Occ=0.000000D+00 E= 6.799305D+01
MO Center= 2.5D+00, -2.3D-01, 2.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.161844 11 O s 304 -6.137062 11 O s
296 4.537210 11 O s 292 -3.791041 11 O s
275 3.603506 10 O s 271 -3.523183 10 O s
267 -2.612237 10 O s 291 2.348510 11 O s
317 -2.277699 11 O dyy 319 -2.279027 11 O dzz
Vector 478 Occ=0.000000D+00 E= 6.811643D+01
MO Center= 3.2D+00, 1.7D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.604796 9 N s 275 -6.682011 10 O s
271 6.559357 10 O s 267 4.473328 10 O s
263 -3.780212 10 O s 300 3.595457 11 O s
304 -3.459010 11 O s 296 2.630740 11 O s
262 2.339328 10 O s 290 -2.321257 10 O dzz
Vector 479 Occ=0.000000D+00 E= 6.841270D+01
MO Center= -2.7D+00, -3.0D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.073196 4 O s 130 -7.326745 5 O s
97 -6.378300 4 O s 126 5.654436 5 O s
74 -4.677472 3 N py 93 -3.796761 4 O s
122 3.385642 5 O s 89 3.271836 4 O s
118 -2.907118 5 O s 75 2.880053 3 N pz
Vector 480 Occ=0.000000D+00 E= 6.859934D+01
MO Center= -1.8D+00, 4.4D-01, -1.9D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.159529 2 O s 35 4.989194 2 O s
358 -4.770203 13 C s 31 -4.400876 2 O s
155 -4.003051 6 C s 184 3.894623 7 C s
387 3.880367 14 C s 388 3.723683 14 C px
329 3.312034 12 C s 156 -3.225658 6 C px
center of mass
--------------
x = -0.04387629 y = -0.02872999 z = 0.08049857
moments of inertia (a.u.)
------------------
2098.243429130019 23.065438689552 -868.201936225319
23.065438689552 5083.203497842683 489.377701134339
-868.201936225319 489.377701134339 3462.634242241530
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -52.000000 -52.000000 104.000000
1 1 0 0 1.355486 0.721184 0.721184 -0.086882
1 0 1 0 0.579136 0.143200 0.143200 0.292736
1 0 0 1 -1.161923 -0.533486 -0.533486 -0.094951
2 2 0 0 -69.270342 -872.707846 -872.707846 1676.145350
2 1 1 0 -0.271003 7.343664 7.343664 -14.958330
2 1 0 1 7.427233 -235.671814 -235.671814 478.770862
2 0 2 0 -58.821343 -96.495781 -96.495781 134.170220
2 0 1 1 -3.050216 134.947264 134.947264 -272.944744
2 0 0 2 -48.038330 -545.470737 -545.470737 1042.903144
Line search:
step= 1.00 grad=-7.4D-06 hess= 5.1D-06 energy= -756.382858 mode=accept
new step= 1.00 predicted energy= -756.382858
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.65919366 0.84407526 -3.31175813
2 O 8.0000 -1.83418352 0.45735761 -1.96486679
3 N 7.0000 -2.21908683 -0.34570383 0.69852051
4 O 8.0000 -3.09222145 0.44121214 0.40107244
5 O 8.0000 -2.34474111 -1.27632209 1.47327118
6 C 6.0000 -0.89421732 -0.14970157 0.11234420
7 C 6.0000 0.18801901 -0.41150151 0.93078579
8 C 6.0000 1.47391367 -0.20528241 0.45920856
9 N 7.0000 2.61266264 -0.52533972 1.25446074
10 O 8.0000 3.65714756 0.36309310 1.01147511
11 O 8.0000 2.25207721 -0.42186557 2.60433449
12 C 6.0000 1.65250279 0.23215217 -0.84820952
13 C 6.0000 0.56329327 0.46550565 -1.66866299
14 C 6.0000 -0.74139561 0.28597094 -1.21061235
15 H 1.0000 -1.09448441 0.09368586 -3.87161557
16 H 1.0000 -1.15795451 1.81266398 -3.38486318
17 H 1.0000 -2.66070325 0.92616932 -3.72517391
18 H 1.0000 0.01103113 -0.76645882 1.93381633
19 H 1.0000 3.32346383 1.24728949 1.23177640
20 H 1.0000 2.78487097 -1.10091403 3.02782004
21 H 1.0000 2.65366444 0.37763730 -1.22877368
22 H 1.0000 0.73694282 0.78702840 -2.68496577
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 917.6958566954
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0868820443 0.2927361327 -0.0949508807
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 104
Alpha electrons : 52
Beta electrons : 52
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 486
number of shells: 202
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 21.0 434
N 0.65 49 20.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1046
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
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.90447E-07
Largest S eigenvalue : 7.69999E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.90D-07 1.08D-06 1.38D-06 2.75D-06 4.67D-06 7.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
Time after variat. SCF: 5750.1
Time prior to 1st pass: 5750.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247790
Stack Space remaining (MW): 62.26 62255996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -756.3828601341 -1.67D+03 6.17D-06 2.39D-06 5809.9
d= 0,ls=0.0,diis 2 -756.3828586203 1.51D-06 4.60D-06 1.86D-05 5869.6
d= 0,ls=0.0,diis 3 -756.3828603653 -1.74D-06 2.84D-07 2.51D-08 5928.2
d= 0,ls=0.0,diis 4 -756.3828603671 -1.85D-09 1.00D-07 7.82D-09 5988.0
Total DFT energy = -756.382860367107
One electron energy = -2854.964350158516
Coulomb energy = 1277.767653729753
Exchange-Corr. energy = -96.882020633739
Nuclear repulsion energy = 917.695856695395
Numeric. integr. density = 103.999948009597
Total iterative time = 237.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.927168D+01
MO Center= 2.3D+00, -4.2D-01, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552797 11 O s 292 0.464447 11 O s
304 -0.034784 11 O s 300 0.032873 11 O s
246 0.026733 9 N s
Vector 2 Occ=2.000000D+00 E=-1.926877D+01
MO Center= -1.8D+00, 4.6D-01, -2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552831 2 O s 31 0.464272 2 O s
39 0.042941 2 O s
Vector 3 Occ=2.000000D+00 E=-1.926752D+01
MO Center= 3.7D+00, 3.6D-01, 1.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552800 10 O s 263 0.464439 10 O s
275 -0.037689 10 O s 271 0.034488 10 O s
246 0.028059 9 N s
Vector 4 Occ=2.000000D+00 E=-1.924187D+01
MO Center= -3.1D+00, 4.4D-01, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552751 4 O s 89 0.464480 4 O s
101 -0.043066 4 O s 97 0.036370 4 O s
72 0.029357 3 N s
Vector 5 Occ=2.000000D+00 E=-1.924056D+01
MO Center= -2.3D+00, -1.3D+00, 1.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.552749 5 O s 118 0.464499 5 O s
130 -0.040410 5 O s 126 0.035589 5 O s
72 0.025552 3 N s
Vector 6 Occ=2.000000D+00 E=-1.462670D+01
MO Center= -2.2D+00, -3.5D-01, 7.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559293 3 N s 60 0.459243 3 N s
68 0.041315 3 N s
Vector 7 Occ=2.000000D+00 E=-1.451866D+01
MO Center= 2.6D+00, -5.3D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.559275 9 N s 234 0.459341 9 N s
242 0.054106 9 N s
Vector 8 Occ=2.000000D+00 E=-1.032595D+01
MO Center= -7.4D-01, 2.9D-01, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.565186 14 C s 379 0.454692 14 C s
387 0.043671 14 C s 383 0.031208 14 C s
Vector 9 Occ=2.000000D+00 E=-1.029732D+01
MO Center= -8.9D-01, -1.5D-01, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565113 6 C s 147 0.454587 6 C s
155 0.044871 6 C s 151 0.029390 6 C s
Vector 10 Occ=2.000000D+00 E=-1.029363D+01
MO Center= -1.7D+00, 8.4D-01, -3.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565164 1 C s 2 0.455164 1 C s
10 0.065530 1 C s
Vector 11 Occ=2.000000D+00 E=-1.028848D+01
MO Center= 1.5D+00, -2.1D-01, 4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565088 8 C s 205 0.454560 8 C s
213 0.055254 8 C s 246 -0.028911 9 N s
209 0.028640 8 C s
Vector 12 Occ=2.000000D+00 E=-1.026120D+01
MO Center= 2.0D-01, -4.0D-01, 9.1D-01, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.562005 7 C s 176 0.452194 7 C s
320 -0.058176 12 C s 321 -0.046785 12 C s
180 0.035704 7 C s
Vector 13 Occ=2.000000D+00 E=-1.026112D+01
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.559905 12 C s 321 0.450596 12 C s
175 0.058476 7 C s 349 0.048682 13 C s
176 0.047104 7 C s 350 0.039234 13 C s
325 0.034210 12 C s 329 0.026777 12 C s
Vector 14 Occ=2.000000D+00 E=-1.025731D+01
MO Center= 5.7D-01, 4.6D-01, -1.7D+00, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.562953 13 C s 350 0.453031 13 C s
320 -0.049263 12 C s 321 -0.039606 12 C s
358 0.035964 13 C s 354 0.032717 13 C s
Vector 15 Occ=2.000000D+00 E=-1.274078D+00
MO Center= -2.5D+00, -3.7D-01, 8.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.393474 3 N s 93 0.268425 4 O s
122 0.261616 5 O s 97 0.146922 4 O s
68 0.144400 3 N s 126 0.144412 5 O s
60 -0.139976 3 N s 59 -0.092816 3 N s
89 -0.091764 4 O s 72 0.089658 3 N s
Vector 16 Occ=2.000000D+00 E=-1.191853D+00
MO Center= 2.8D+00, -1.7D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.329700 9 N s 296 0.307168 11 O s
267 0.298922 10 O s 300 0.189332 11 O s
271 0.186211 10 O s 234 -0.105264 9 N s
292 -0.103854 11 O s 263 -0.101203 10 O s
209 0.074609 8 C s 246 0.070462 9 N s
Vector 17 Occ=2.000000D+00 E=-1.134926D+00
MO Center= -1.6D+00, 4.6D-01, -2.0D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.496802 2 O s 39 0.312593 2 O s
31 -0.166892 2 O s 383 0.137690 14 C s
387 0.122511 14 C s 30 -0.107999 2 O s
6 0.105039 1 C s 155 -0.100991 6 C s
184 0.076743 7 C s 36 0.074389 2 O px
Vector 18 Occ=2.000000D+00 E=-1.094316D+00
MO Center= -2.5D+00, -3.9D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.355848 4 O s 122 -0.356479 5 O s
126 -0.231010 5 O s 97 0.228852 4 O s
66 0.170316 3 N py 89 -0.120270 4 O s
118 0.120603 5 O s 62 0.117328 3 N py
67 -0.105873 3 N pz 88 -0.077905 4 O s
Vector 19 Occ=2.000000D+00 E=-1.074673D+00
MO Center= 2.9D+00, -8.9D-02, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386019 10 O s 296 -0.387535 11 O s
300 -0.242831 11 O s 271 0.236015 10 O s
292 0.129227 11 O s 263 -0.128366 10 O s
291 0.083620 11 O s 262 -0.083019 10 O s
241 -0.076099 9 N pz 457 -0.071121 20 H s
Vector 20 Occ=2.000000D+00 E=-9.353772D-01
MO Center= 4.7D-01, -6.1D-02, 2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.235441 8 C s 151 0.222123 6 C s
180 0.208631 7 C s 325 0.181607 12 C s
383 0.150682 14 C s 354 0.148227 13 C s
267 -0.092712 10 O s 238 0.090293 9 N s
205 -0.088182 8 C s 184 0.082179 7 C s
Vector 21 Occ=2.000000D+00 E=-8.732010D-01
MO Center= 7.4D-01, -1.4D-01, 5.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.231910 6 C s 238 -0.230854 9 N s
209 -0.209250 8 C s 267 0.163272 10 O s
383 0.150086 14 C s 242 -0.136663 9 N s
296 0.136346 11 O s 271 0.114236 10 O s
300 0.110476 11 O s 155 0.101821 6 C s
Vector 22 Occ=2.000000D+00 E=-8.341864D-01
MO Center= 3.0D-01, 7.0D-02, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.288940 13 C s 325 0.214640 12 C s
151 -0.166973 6 C s 238 -0.137212 9 N s
180 -0.115747 7 C s 383 0.113661 14 C s
350 -0.106653 13 C s 65 -0.105088 3 N px
64 -0.104477 3 N s 358 0.098243 13 C s
Vector 23 Occ=2.000000D+00 E=-7.886773D-01
MO Center= -2.5D-01, 2.6D-01, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270090 1 C s 383 -0.214960 14 C s
238 -0.208816 9 N s 180 0.186305 7 C s
38 -0.137810 2 O pz 2 -0.097519 1 C s
267 0.097475 10 O s 34 -0.091095 2 O pz
42 -0.089881 2 O pz 242 -0.089070 9 N s
Vector 24 Occ=2.000000D+00 E=-7.512771D-01
MO Center= -3.9D-01, 8.6D-02, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.215098 1 C s 180 -0.213109 7 C s
64 0.177216 3 N s 238 0.158042 9 N s
354 0.129778 13 C s 209 -0.127830 8 C s
93 -0.120204 4 O s 122 -0.114681 5 O s
65 0.111409 3 N px 68 0.106672 3 N s
Vector 25 Occ=2.000000D+00 E=-7.241852D-01
MO Center= 1.6D-01, 1.6D-01, -6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.253120 12 C s 6 -0.172948 1 C s
383 -0.162636 14 C s 64 0.141026 3 N s
35 0.127525 2 O s 180 -0.121126 7 C s
329 0.119216 12 C s 238 -0.112830 9 N s
39 0.110001 2 O s 209 0.104647 8 C s
Vector 26 Occ=2.000000D+00 E=-6.556405D-01
MO Center= -9.5D-02, 9.4D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.204522 13 C s 6 -0.158119 1 C s
180 0.157128 7 C s 383 -0.135146 14 C s
154 0.134033 6 C pz 386 -0.130875 14 C pz
151 -0.119636 6 C s 64 0.100589 3 N s
478 0.098337 22 H s 122 -0.095202 5 O s
Vector 27 Occ=2.000000D+00 E=-6.416405D-01
MO Center= 1.3D+00, 9.9D-02, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.202134 10 O py 209 0.175685 8 C s
239 -0.173689 9 N px 265 0.134924 10 O py
64 0.129770 3 N s 238 -0.122939 9 N s
273 0.121100 10 O py 325 -0.120403 12 C s
235 -0.113310 9 N px 448 0.113609 19 H s
Vector 28 Occ=2.000000D+00 E=-6.085462D-01
MO Center= 1.2D+00, -1.4D-01, 8.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.183465 11 O pz 241 -0.144462 9 N pz
269 -0.136255 10 O py 64 0.129616 3 N s
295 0.121949 11 O pz 303 0.122434 11 O pz
126 -0.117445 5 O s 458 0.118000 20 H s
122 -0.114702 5 O s 151 -0.106575 6 C s
Vector 29 Occ=2.000000D+00 E=-5.935381D-01
MO Center= -1.0D+00, -1.3D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -0.189831 4 O s 93 -0.188234 4 O s
64 0.183981 3 N s 126 -0.171048 5 O s
122 -0.167190 5 O s 65 -0.135506 3 N px
95 -0.120598 4 O py 72 0.114717 3 N s
68 0.103161 3 N s 124 0.094964 5 O py
Vector 30 Occ=2.000000D+00 E=-5.691845D-01
MO Center= -4.5D-01, 2.9D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.174119 2 O pz 384 -0.154060 14 C px
9 -0.132005 1 C pz 42 0.117395 2 O pz
34 0.115351 2 O pz 6 0.106308 1 C s
180 0.105933 7 C s 380 -0.101649 14 C px
36 0.099325 2 O px 325 0.095918 12 C s
Vector 31 Occ=2.000000D+00 E=-5.632661D-01
MO Center= -1.4D+00, -2.4D-01, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237707 3 N pz 63 0.151620 3 N pz
66 0.147008 3 N py 71 0.140913 3 N pz
96 0.138375 4 O pz 124 0.122017 5 O py
246 0.105862 9 N s 100 0.103655 4 O pz
62 0.094298 3 N py 92 0.090959 4 O pz
Vector 32 Occ=2.000000D+00 E=-5.433638D-01
MO Center= -6.2D-02, -3.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.163967 5 O s 122 0.147089 5 O s
65 0.124550 3 N px 209 0.125154 8 C s
210 -0.120448 8 C px 181 0.117083 7 C px
66 0.115012 3 N py 152 -0.109540 6 C px
72 -0.108180 3 N s 124 -0.106753 5 O py
Vector 33 Occ=2.000000D+00 E=-5.404536D-01
MO Center= -1.6D+00, -1.2D-01, 4.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.225765 4 O s 66 -0.201158 3 N py
93 0.194459 4 O s 126 -0.167980 5 O s
94 -0.166416 4 O px 122 -0.137542 5 O s
125 -0.137752 5 O pz 62 -0.127428 3 N py
90 -0.113651 4 O px 98 -0.107598 4 O px
Vector 34 Occ=2.000000D+00 E=-5.213961D-01
MO Center= -3.0D-01, -1.3D-01, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.147016 3 N pz 97 0.126319 4 O s
95 0.121818 4 O py 124 0.120939 5 O py
126 -0.120194 5 O s 298 -0.118294 11 O py
240 -0.115431 9 N py 65 0.100767 3 N px
181 0.098822 7 C px 93 0.097410 4 O s
Vector 35 Occ=2.000000D+00 E=-5.125037D-01
MO Center= -7.0D-01, 4.1D-01, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.194781 2 O py 8 0.187552 1 C py
41 0.164423 2 O py 33 0.129614 2 O py
4 0.125870 1 C py 408 -0.119608 15 H s
12 0.108409 1 C py 418 0.104670 16 H s
161 -0.103245 6 C py 385 0.096889 14 C py
Vector 36 Occ=2.000000D+00 E=-5.078036D-01
MO Center= 6.6D-01, 4.0D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.146523 9 N py 298 0.147236 11 O py
300 0.138027 11 O s 37 -0.131449 2 O py
244 0.120326 9 N py 296 0.117275 11 O s
302 0.110850 11 O py 41 -0.109549 2 O py
8 -0.102606 1 C py 238 -0.103113 9 N s
Vector 37 Occ=2.000000D+00 E=-4.886713D-01
MO Center= 9.3D-01, 6.1D-02, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.159672 7 C pz 438 0.139931 18 H s
357 0.139096 13 C pz 478 -0.138108 22 H s
383 0.133885 14 C s 184 0.126392 7 C s
271 0.118337 10 O s 246 -0.116824 9 N s
179 0.109459 7 C pz 477 -0.105709 22 H s
Vector 38 Occ=2.000000D+00 E=-4.723623D-01
MO Center= 9.1D-01, 2.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.161967 10 O s 268 0.134704 10 O px
297 -0.124150 11 O px 267 0.120190 10 O s
300 0.115067 11 O s 428 -0.110910 17 H s
269 -0.108250 10 O py 38 -0.107314 2 O pz
272 0.099789 10 O px 7 0.099152 1 C px
Vector 39 Occ=2.000000D+00 E=-4.530838D-01
MO Center= 7.4D-01, 1.1D-01, -6.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.136696 10 O px 181 -0.125108 7 C px
297 -0.124713 11 O px 271 0.123937 10 O s
38 0.122549 2 O pz 304 0.115599 11 O s
300 0.111590 11 O s 154 0.110093 6 C pz
246 -0.104827 9 N s 272 0.105083 10 O px
Vector 40 Occ=2.000000D+00 E=-4.505674D-01
MO Center= 5.1D-01, 4.0D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.201454 12 C px 357 -0.161463 13 C pz
7 -0.149991 1 C px 355 -0.141031 13 C px
322 0.139243 12 C px 468 0.118548 21 H s
353 -0.109624 13 C pz 478 0.108030 22 H s
330 0.103678 12 C px 3 -0.100233 1 C px
Vector 41 Occ=2.000000D+00 E=-4.267633D-01
MO Center= -6.3D-02, 2.1D-01, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.162143 14 C py 8 -0.134675 1 C py
153 0.119841 6 C py 182 0.119232 7 C py
408 0.117935 15 H s 327 0.111799 12 C py
356 0.109963 13 C py 211 0.106606 8 C py
418 -0.105299 16 H s 389 0.101225 14 C py
Vector 42 Occ=2.000000D+00 E=-4.123726D-01
MO Center= 1.4D-01, 1.2D-01, -7.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156944 12 C pz 183 0.154568 7 C pz
212 -0.139912 8 C pz 36 -0.133802 2 O px
438 0.130546 18 H s 386 0.123993 14 C pz
428 -0.112471 17 H s 40 -0.108609 2 O px
324 0.107675 12 C pz 179 0.105303 7 C pz
Vector 43 Occ=2.000000D+00 E=-3.820288D-01
MO Center= 1.1D+00, 2.1D-01, -2.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.191203 10 O pz 274 0.173061 10 O pz
37 0.162484 2 O py 298 0.161418 11 O py
41 0.148235 2 O py 302 0.144685 11 O py
266 0.129944 10 O pz 211 -0.120855 8 C py
242 0.120246 9 N s 246 0.117599 9 N s
Vector 44 Occ=2.000000D+00 E=-3.772188D-01
MO Center= -1.1D+00, 4.0D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.232668 2 O px 40 0.205141 2 O px
32 0.158306 2 O px 39 -0.147022 2 O s
7 -0.135770 1 C px 384 -0.135429 14 C px
428 0.123868 17 H s 38 -0.116023 2 O pz
35 -0.114760 2 O s 42 -0.106941 2 O pz
Vector 45 Occ=2.000000D+00 E=-3.661462D-01
MO Center= 1.6D+00, 5.1D-02, 6.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.212635 10 O px 297 0.197038 11 O px
272 0.186292 10 O px 301 0.181083 11 O px
246 0.179957 9 N s 37 -0.145287 2 O py
264 0.143353 10 O px 293 0.133736 11 O px
41 -0.132081 2 O py 298 0.112924 11 O py
Vector 46 Occ=2.000000D+00 E=-3.427074D-01
MO Center= 2.4D+00, 8.7D-03, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.319505 10 O pz 274 0.297178 10 O pz
297 -0.240301 11 O px 301 -0.221018 11 O px
266 0.215566 10 O pz 293 -0.161420 11 O px
298 -0.119546 11 O py 302 -0.116525 11 O py
37 -0.093083 2 O py 14 0.089719 1 C s
Vector 47 Occ=2.000000D+00 E=-3.281911D-01
MO Center= -2.6D+00, -4.1D-01, 9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.254516 5 O pz 160 0.243969 6 C px
129 0.228633 5 O pz 96 -0.211899 4 O pz
72 0.210514 3 N s 95 -0.199877 4 O py
100 -0.187493 4 O pz 99 -0.181500 4 O py
124 0.182301 5 O py 121 0.171437 5 O pz
Vector 48 Occ=2.000000D+00 E=-3.266497D-01
MO Center= -1.5D+00, -7.4D-01, 9.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.353379 5 O px 127 0.326791 5 O px
119 0.241106 5 O px 83 -0.103874 3 N dxy
72 -0.101305 3 N s 94 0.093133 4 O px
155 -0.092812 6 C s 152 0.088582 6 C px
327 0.086025 12 C py 356 0.084418 13 C py
Vector 49 Occ=2.000000D+00 E=-3.195625D-01
MO Center= -2.0D+00, 1.7D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.251654 4 O pz 100 0.226653 4 O pz
94 -0.207794 4 O px 98 -0.196023 4 O px
92 0.171219 4 O pz 90 -0.142052 4 O px
95 -0.123677 4 O py 153 -0.110059 6 C py
99 -0.108967 4 O py 157 -0.097321 6 C py
Vector 50 Occ=2.000000D+00 E=-3.080662D-01
MO Center= 1.4D+00, -5.8D-02, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.210236 9 N py 244 0.202478 9 N py
356 -0.155604 13 C py 298 -0.153810 11 O py
37 0.151605 2 O py 302 -0.145679 11 O py
41 0.141350 2 O py 236 0.141535 9 N py
238 -0.128155 9 N s 360 -0.126403 13 C py
Vector 51 Occ=2.000000D+00 E=-2.924517D-01
MO Center= -7.1D-01, -1.9D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184620 6 C py 123 0.180743 5 O px
127 0.172996 5 O px 182 0.166584 7 C py
327 -0.143750 12 C py 356 -0.139933 13 C py
157 0.133436 6 C py 186 0.133183 7 C py
95 -0.132376 4 O py 119 0.121524 5 O px
Vector 52 Occ=2.000000D+00 E=-2.465126D-01
MO Center= 7.1D-01, -4.8D-02, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.185964 9 N py 242 0.182634 9 N s
37 0.177034 2 O py 41 0.171791 2 O py
244 -0.172271 9 N py 211 0.169006 8 C py
385 -0.152910 14 C py 215 0.145625 8 C py
389 -0.143853 14 C py 236 -0.124670 9 N py
Vector 53 Occ=0.000000D+00 E=-8.145737D-02
MO Center= -1.5D+00, -2.2D-01, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.244037 3 N pz 67 0.212919 3 N pz
70 0.194878 3 N py 129 -0.187775 5 O pz
335 0.179577 12 C py 100 -0.177250 4 O pz
331 0.177403 12 C py 66 0.167013 3 N py
125 -0.164532 5 O pz 440 -0.164629 18 H s
Vector 54 Occ=0.000000D+00 E=-2.749461D-02
MO Center= 7.5D-01, 4.9D-02, 7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.511843 3 N s 246 0.505318 9 N s
470 -0.436022 21 H s 219 -0.379108 8 C py
334 0.364778 12 C px 190 0.345394 7 C py
191 0.324365 7 C pz 364 0.321336 13 C py
186 0.273235 7 C py 14 0.268230 1 C s
Vector 55 Occ=0.000000D+00 E=-1.715267D-02
MO Center= 5.1D-01, 1.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.909571 1 C s 470 -0.729684 21 H s
246 0.642007 9 N s 334 0.581234 12 C px
335 0.479660 12 C py 161 0.447502 6 C py
365 -0.434587 13 C pz 480 -0.408681 22 H s
420 -0.397179 16 H s 72 0.351887 3 N s
Vector 56 Occ=0.000000D+00 E=-8.819934D-03
MO Center= 1.1D-01, 1.0D+00, -3.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.442454 1 C s 480 -1.852053 22 H s
365 -1.426977 13 C pz 410 -1.012031 15 H s
420 -0.977044 16 H s 470 -0.865396 21 H s
10 0.855390 1 C s 394 0.800229 14 C pz
362 0.668762 13 C s 334 0.639683 12 C px
Vector 57 Occ=0.000000D+00 E= 2.038235D-03
MO Center= 1.6D+00, -4.3D-02, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.256698 1 C s 440 1.190930 18 H s
246 -1.030827 9 N s 191 -0.960912 7 C pz
460 0.869556 20 H s 394 -0.723759 14 C pz
450 0.710646 19 H s 430 -0.614810 17 H s
410 -0.597155 15 H s 218 -0.560643 8 C px
Vector 58 Occ=0.000000D+00 E= 9.683575D-03
MO Center= 2.2D+00, 2.8D-01, 9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.650784 1 C s 191 1.147175 7 C pz
440 -1.133470 18 H s 450 1.129573 19 H s
470 1.057643 21 H s 430 -0.995175 17 H s
460 -0.934479 20 H s 410 -0.791574 15 H s
218 -0.765909 8 C px 480 0.760891 22 H s
Vector 59 Occ=0.000000D+00 E= 1.795495D-02
MO Center= 1.5D-01, 8.3D-01, -1.9D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 2.139174 22 H s 72 2.029017 3 N s
470 1.991367 21 H s 14 1.629020 1 C s
160 1.630106 6 C px 430 -1.339559 17 H s
246 1.181285 9 N s 334 -1.118843 12 C px
191 1.072395 7 C pz 333 -1.070780 12 C s
Vector 60 Occ=0.000000D+00 E= 2.582414D-02
MO Center= -2.1D-01, -1.2D-02, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.079825 3 N s 160 2.429792 6 C px
246 1.920204 9 N s 14 -1.764927 1 C s
470 -1.722266 21 H s 410 -1.704511 15 H s
420 1.605194 16 H s 162 -1.592087 6 C pz
191 1.562823 7 C pz 220 -1.559986 8 C pz
Vector 61 Occ=0.000000D+00 E= 3.235240D-02
MO Center= -3.0D-01, 1.3D+00, -2.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 2.884208 16 H s 410 -2.600555 15 H s
480 2.206144 22 H s 440 1.893762 18 H s
191 -1.704378 7 C pz 430 -1.679917 17 H s
160 -1.644984 6 C px 72 -1.509818 3 N s
334 1.255122 12 C px 470 -1.236080 21 H s
Vector 62 Occ=0.000000D+00 E= 4.102396D-02
MO Center= -1.0D-01, 5.7D-01, -2.8D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.209890 21 H s 334 -3.777604 12 C px
430 3.589580 17 H s 480 -2.723839 22 H s
410 -2.175622 15 H s 15 2.149291 1 C px
14 2.090739 1 C s 394 1.877643 14 C pz
17 1.365474 1 C pz 363 1.313795 13 C px
Vector 63 Occ=0.000000D+00 E= 4.199294D-02
MO Center= -5.4D-02, -5.5D-01, 1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 5.665439 18 H s 191 -3.399481 7 C pz
334 1.963797 12 C px 189 1.796461 7 C px
218 -1.669120 8 C px 470 -1.672255 21 H s
188 -1.582364 7 C s 336 -1.580322 12 C pz
160 -1.558824 6 C px 246 1.553071 9 N s
Vector 64 Occ=0.000000D+00 E= 5.420784D-02
MO Center= 1.1D+00, -6.2D-01, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.715921 9 N s 218 -5.888140 8 C px
334 3.447562 12 C px 14 3.316751 1 C s
220 -3.316804 8 C pz 470 -2.627404 21 H s
392 2.441120 14 C px 480 2.271372 22 H s
394 2.253554 14 C pz 160 -2.239442 6 C px
Vector 65 Occ=0.000000D+00 E= 6.793866D-02
MO Center= 4.9D-01, 9.2D-01, -2.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 8.793432 22 H s 365 6.022315 13 C pz
470 -4.590007 21 H s 420 -4.144396 16 H s
430 4.040470 17 H s 246 -3.897286 9 N s
14 3.815471 1 C s 410 -3.557808 15 H s
220 2.956884 8 C pz 15 2.642205 1 C px
Vector 66 Occ=0.000000D+00 E= 8.112335D-02
MO Center= -6.4D-01, -5.5D-03, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.599734 1 C s 410 -2.608989 15 H s
160 -1.940869 6 C px 16 -1.920553 1 C py
470 -1.571130 21 H s 480 1.543039 22 H s
189 1.516210 7 C px 420 1.382327 16 H s
394 1.307867 14 C pz 393 -1.105918 14 C py
Vector 67 Occ=0.000000D+00 E= 8.377889D-02
MO Center= 2.5D-01, 8.9D-01, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.895763 1 C s 394 3.351262 14 C pz
17 2.388657 1 C pz 392 2.317754 14 C px
218 2.088104 8 C px 470 -1.975597 21 H s
220 1.605282 8 C pz 246 -1.394630 9 N s
420 -1.248794 16 H s 15 1.181336 1 C px
Vector 68 Occ=0.000000D+00 E= 8.632542D-02
MO Center= -1.1D+00, -1.3D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.228145 3 N s 160 5.850358 6 C px
440 3.506804 18 H s 218 2.734058 8 C px
246 -2.645047 9 N s 162 -2.631814 6 C pz
470 -2.249191 21 H s 155 -1.657011 6 C s
365 -1.597642 13 C pz 334 1.518162 12 C px
Vector 69 Occ=0.000000D+00 E= 9.482490D-02
MO Center= 1.1D+00, 4.0D-01, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.708835 1 C s 480 -5.082448 22 H s
365 -4.278894 13 C pz 394 3.579288 14 C pz
218 2.619168 8 C px 392 2.243156 14 C px
362 2.125199 13 C s 72 1.942606 3 N s
364 1.765319 13 C py 336 1.750533 12 C pz
Vector 70 Occ=0.000000D+00 E= 1.014002D-01
MO Center= 6.4D-01, -4.5D-01, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.742109 1 C s 480 -4.198115 22 H s
365 -4.078211 13 C pz 72 -3.100618 3 N s
440 -3.006063 18 H s 362 2.805032 13 C s
191 2.688647 7 C pz 246 2.560590 9 N s
218 -2.436303 8 C px 333 2.299458 12 C s
Vector 71 Occ=0.000000D+00 E= 1.055837D-01
MO Center= 5.9D-01, 5.1D-01, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.264712 1 C s 218 3.726718 8 C px
420 2.974753 16 H s 480 -2.951485 22 H s
394 2.735372 14 C pz 410 -2.502887 15 H s
16 -2.459873 1 C py 334 -2.409606 12 C px
470 2.212748 21 H s 160 2.173815 6 C px
Vector 72 Occ=0.000000D+00 E= 1.088539D-01
MO Center= 1.3D+00, -2.2D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 5.937421 13 C pz 480 5.882886 22 H s
218 3.682330 8 C px 220 3.257219 8 C pz
304 -2.644990 11 O s 440 -2.491556 18 H s
191 2.304781 7 C pz 219 -1.978338 8 C py
130 1.830522 5 O s 334 -1.800869 12 C px
Vector 73 Occ=0.000000D+00 E= 1.139506D-01
MO Center= 5.0D-01, 1.0D+00, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 3.344714 14 C pz 420 3.303486 16 H s
392 3.111916 14 C px 189 2.756068 7 C px
160 -2.656341 6 C px 410 2.208131 15 H s
191 1.972068 7 C pz 334 1.758891 12 C px
43 1.720480 2 O s 14 -1.703102 1 C s
Vector 74 Occ=0.000000D+00 E= 1.163062D-01
MO Center= 1.2D+00, 3.3D-02, -8.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.498595 1 C s 394 4.754434 14 C pz
470 4.266296 21 H s 480 -3.891959 22 H s
365 -3.181077 13 C pz 334 -2.946953 12 C px
420 -2.430351 16 H s 246 -2.160808 9 N s
336 1.939503 12 C pz 391 -1.755296 14 C s
Vector 75 Occ=0.000000D+00 E= 1.183766D-01
MO Center= 7.5D-01, 5.4D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.576285 9 N s 275 -3.134905 10 O s
410 -2.364712 15 H s 160 2.267884 6 C px
335 2.238997 12 C py 440 2.172971 18 H s
14 2.140628 1 C s 190 1.982347 7 C py
219 -1.925174 8 C py 480 1.765335 22 H s
Vector 76 Occ=0.000000D+00 E= 1.240585D-01
MO Center= 1.1D+00, 3.6D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.920970 8 C py 14 4.804366 1 C s
335 -2.993196 12 C py 218 -2.553490 8 C px
189 2.387339 7 C px 190 -2.011264 7 C py
304 2.006563 11 O s 249 -1.896885 9 N pz
160 -1.814017 6 C px 364 1.519001 13 C py
Vector 77 Occ=0.000000D+00 E= 1.308296D-01
MO Center= -3.0D-01, 9.0D-02, -1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.509147 1 C s 191 5.563589 7 C pz
470 4.766728 21 H s 440 -4.591455 18 H s
480 4.595496 22 H s 334 -4.405119 12 C px
72 -4.225832 3 N s 430 -2.973818 17 H s
130 2.946405 5 O s 160 -2.627323 6 C px
Vector 78 Occ=0.000000D+00 E= 1.364839D-01
MO Center= 1.7D-01, -5.2D-02, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 3.831526 21 H s 72 3.802156 3 N s
334 -3.640358 12 C px 394 -3.566135 14 C pz
336 2.831600 12 C pz 220 -2.698524 8 C pz
480 2.394475 22 H s 430 -2.311241 17 H s
15 -2.102779 1 C px 130 -2.066660 5 O s
Vector 79 Occ=0.000000D+00 E= 1.390412D-01
MO Center= -2.1D-01, 5.6D-01, -1.8D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.545835 21 H s 334 -7.058043 12 C px
430 7.000352 17 H s 480 -6.947080 22 H s
394 6.912114 14 C pz 15 6.616603 1 C px
191 5.769978 7 C pz 336 4.270569 12 C pz
363 3.845781 13 C px 246 -3.805825 9 N s
Vector 80 Occ=0.000000D+00 E= 1.412889D-01
MO Center= -3.5D-01, -4.3D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.737516 1 C s 440 5.090978 18 H s
246 -5.018354 9 N s 130 4.633659 5 O s
191 -4.427343 7 C pz 101 -3.662602 4 O s
189 3.349912 7 C px 74 3.191946 3 N py
190 3.068224 7 C py 160 -2.937632 6 C px
Vector 81 Occ=0.000000D+00 E= 1.474240D-01
MO Center= 1.6D-01, 1.0D+00, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.416811 9 N s 14 5.435221 1 C s
160 4.692508 6 C px 420 -4.602799 16 H s
275 -4.330801 10 O s 304 -4.226389 11 O s
189 -3.928785 7 C px 248 3.819394 9 N py
430 3.481565 17 H s 219 -3.428281 8 C py
Vector 82 Occ=0.000000D+00 E= 1.490932D-01
MO Center= 7.2D-02, -4.4D-01, -1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.116477 3 N s 410 -5.081321 15 H s
161 4.879121 6 C py 430 4.014790 17 H s
130 -3.759731 5 O s 246 3.708124 9 N s
15 3.601793 1 C px 190 -3.569652 7 C py
74 -2.540239 3 N py 14 2.434587 1 C s
Vector 83 Occ=0.000000D+00 E= 1.510471D-01
MO Center= -4.4D-01, 3.1D-02, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.006903 3 N s 160 6.630438 6 C px
191 6.230729 7 C pz 101 -5.622071 4 O s
440 -4.626362 18 H s 162 -4.576707 6 C pz
470 -4.265888 21 H s 480 3.457027 22 H s
392 -2.918863 14 C px 334 2.732445 12 C px
Vector 84 Occ=0.000000D+00 E= 1.576194D-01
MO Center= 4.8D-01, -2.1D-01, 7.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.754934 9 N s 218 -6.843596 8 C px
392 6.420732 14 C px 220 -4.871172 8 C pz
160 -4.706746 6 C px 213 -3.714266 8 C s
191 3.459155 7 C pz 394 3.409855 14 C pz
275 -3.358520 10 O s 304 -3.264751 11 O s
Vector 85 Occ=0.000000D+00 E= 1.607266D-01
MO Center= 4.9D-01, 1.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.266320 6 C px 72 5.088725 3 N s
440 -4.797613 18 H s 191 4.354140 7 C pz
480 -4.248922 22 H s 393 -3.776337 14 C py
189 -3.495081 7 C px 365 -3.343296 13 C pz
161 3.024414 6 C py 334 -2.493701 12 C px
Vector 86 Occ=0.000000D+00 E= 1.654365D-01
MO Center= 5.9D-01, 6.9D-01, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.270766 9 N s 275 -5.323795 10 O s
420 3.485727 16 H s 480 3.229928 22 H s
248 2.908275 9 N py 410 -2.902712 15 H s
470 -2.846894 21 H s 364 -2.631699 13 C py
16 -2.229370 1 C py 72 -2.207192 3 N s
Vector 87 Occ=0.000000D+00 E= 1.691390D-01
MO Center= -5.5D-01, -4.9D-01, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.715752 1 C s 392 6.024561 14 C px
365 5.736657 13 C pz 480 5.605260 22 H s
220 5.497557 8 C pz 440 -4.990206 18 H s
394 4.823526 14 C pz 364 -4.022986 13 C py
161 -3.493715 6 C py 410 -3.327530 15 H s
Vector 88 Occ=0.000000D+00 E= 1.729255D-01
MO Center= 1.3D+00, 1.3D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.902090 1 C s 334 8.852151 12 C px
392 8.413594 14 C px 160 -7.788004 6 C px
218 -7.298187 8 C px 470 -6.703304 21 H s
394 6.552159 14 C pz 189 5.785323 7 C px
480 5.366285 22 H s 72 -5.161488 3 N s
Vector 89 Occ=0.000000D+00 E= 1.748103D-01
MO Center= 1.1D-01, 2.1D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 9.277397 13 C pz 480 8.754489 22 H s
394 -7.381502 14 C pz 220 6.631938 8 C pz
191 -6.006027 7 C pz 336 -5.137400 12 C pz
440 4.036792 18 H s 410 -3.909343 15 H s
363 -3.748047 13 C px 219 -3.425489 8 C py
Vector 90 Occ=0.000000D+00 E= 1.781268D-01
MO Center= 5.6D-02, 4.5D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 11.754585 22 H s 365 11.452525 13 C pz
246 -6.463712 9 N s 162 6.301868 6 C pz
72 -6.270497 3 N s 420 -5.720927 16 H s
14 4.723229 1 C s 394 -4.680660 14 C pz
470 -4.236099 21 H s 101 4.146768 4 O s
Vector 91 Occ=0.000000D+00 E= 1.899268D-01
MO Center= -8.9D-02, -1.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.352568 3 N s 160 9.158909 6 C px
392 -8.817217 14 C px 246 6.507321 9 N s
220 -5.347194 8 C pz 394 -4.216335 14 C pz
362 -3.982662 13 C s 189 -3.950388 7 C px
159 -3.851152 6 C s 393 3.698883 14 C py
Vector 92 Occ=0.000000D+00 E= 1.939127D-01
MO Center= -5.0D-01, -7.8D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.719859 5 O s 161 -8.512657 6 C py
74 7.339369 3 N py 72 -6.925061 3 N s
393 6.054386 14 C py 246 -5.729546 9 N s
75 -5.234563 3 N pz 162 4.500431 6 C pz
101 -4.443800 4 O s 394 -4.351827 14 C pz
Vector 93 Occ=0.000000D+00 E= 1.956930D-01
MO Center= 2.3D-01, 2.8D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.654159 3 N s 160 8.178618 6 C px
161 4.241327 6 C py 219 3.428754 8 C py
101 -3.385826 4 O s 362 -2.957600 13 C s
393 -2.946011 14 C py 440 2.786784 18 H s
191 -2.591633 7 C pz 159 -2.559783 6 C s
Vector 94 Occ=0.000000D+00 E= 2.022658D-01
MO Center= 1.0D+00, 9.8D-02, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 7.743172 14 C py 218 -7.031576 8 C px
161 -6.670034 6 C py 14 -6.301167 1 C s
364 -5.566446 13 C py 334 5.100767 12 C px
480 4.085892 22 H s 189 3.941132 7 C px
363 -3.855706 13 C px 190 3.513878 7 C py
Vector 95 Occ=0.000000D+00 E= 2.090994D-01
MO Center= -6.9D-01, 2.6D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.358358 3 N s 160 14.721913 6 C px
162 -8.101164 6 C pz 101 -6.807130 4 O s
189 -6.478734 7 C px 218 5.960547 8 C px
246 -5.797943 9 N s 394 4.643065 14 C pz
333 -4.273791 12 C s 73 -3.961891 3 N px
Vector 96 Occ=0.000000D+00 E= 2.160190D-01
MO Center= 4.3D-01, 7.4D-02, -6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.228207 3 N s 14 -6.545971 1 C s
15 -5.206710 1 C px 219 5.069076 8 C py
160 4.787940 6 C px 334 4.724071 12 C px
365 -4.232155 13 C pz 101 -3.939702 4 O s
246 -3.790503 9 N s 364 3.654621 13 C py
Vector 97 Occ=0.000000D+00 E= 2.268181D-01
MO Center= -2.1D-01, -2.6D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.590701 9 N s 440 4.452363 18 H s
191 -3.136927 7 C pz 394 -2.728382 14 C pz
334 -2.489151 12 C px 480 2.369783 22 H s
101 -2.322338 4 O s 159 -2.329178 6 C s
161 -2.242745 6 C py 213 -2.204829 8 C s
Vector 98 Occ=0.000000D+00 E= 2.316196D-01
MO Center= -7.8D-01, 1.0D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.196758 3 N s 394 -4.118277 14 C pz
160 3.902692 6 C px 336 -3.529542 12 C pz
387 3.398959 14 C s 155 -3.130204 6 C s
101 -3.070874 4 O s 334 2.934118 12 C px
365 2.782152 13 C pz 75 -2.677340 3 N pz
Vector 99 Occ=0.000000D+00 E= 2.397643D-01
MO Center= 6.1D-01, -1.4D-02, 6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 9.014447 8 C px 72 8.091448 3 N s
394 6.805419 14 C pz 160 5.525743 6 C px
14 4.641077 1 C s 365 -4.079813 13 C pz
189 -3.996505 7 C px 392 3.973441 14 C px
364 -3.824704 13 C py 335 3.662159 12 C py
Vector 100 Occ=0.000000D+00 E= 2.453626D-01
MO Center= -2.8D-01, -3.1D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.918246 1 C s 394 10.409635 14 C pz
392 8.253173 14 C px 160 -6.414977 6 C px
334 5.329307 12 C px 72 -4.938873 3 N s
189 4.657152 7 C px 17 3.899362 1 C pz
15 3.763907 1 C px 470 -3.710688 21 H s
Vector 101 Occ=0.000000D+00 E= 2.477793D-01
MO Center= 2.7D-01, 1.2D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.820130 1 C s 365 7.351075 13 C pz
15 4.900877 1 C px 218 4.755016 8 C px
246 -4.685308 9 N s 220 3.843279 8 C pz
275 3.446553 10 O s 363 2.998076 13 C px
10 2.903093 1 C s 43 -2.817914 2 O s
Vector 102 Occ=0.000000D+00 E= 2.542300D-01
MO Center= 7.3D-01, 5.5D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.694018 3 N s 10 5.338659 1 C s
160 -4.091029 6 C px 440 -3.500587 18 H s
362 3.454779 13 C s 43 -3.197920 2 O s
334 -3.123100 12 C px 191 2.930286 7 C pz
393 2.926959 14 C py 161 -2.873857 6 C py
Vector 103 Occ=0.000000D+00 E= 2.606190D-01
MO Center= -2.1D-01, -2.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.069436 1 C s 394 8.969064 14 C pz
392 5.654305 14 C px 17 3.898346 1 C pz
188 -3.806991 7 C s 191 3.816627 7 C pz
391 -3.698839 14 C s 72 3.610112 3 N s
334 -3.443674 12 C px 363 3.409630 13 C px
Vector 104 Occ=0.000000D+00 E= 2.664418D-01
MO Center= 4.8D-01, 7.3D-02, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.956921 1 C s 160 -11.005746 6 C px
392 9.836574 14 C px 394 9.032600 14 C pz
334 -6.107275 12 C px 470 5.702433 21 H s
189 5.553673 7 C px 391 -5.118933 14 C s
72 -4.864733 3 N s 191 4.748768 7 C pz
Vector 105 Occ=0.000000D+00 E= 2.712379D-01
MO Center= 1.0D+00, -3.0D-01, 5.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.403641 9 N s 218 -11.991845 8 C px
14 -7.499015 1 C s 189 7.344514 7 C px
394 -6.913737 14 C pz 160 -5.144883 6 C px
73 4.502787 3 N px 220 -4.455116 8 C pz
72 4.403140 3 N s 130 -4.184068 5 O s
Vector 106 Occ=0.000000D+00 E= 2.753782D-01
MO Center= 7.1D-01, 4.6D-02, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.565648 1 C s 480 -4.137701 22 H s
15 3.380755 1 C px 394 3.396218 14 C pz
10 3.270631 1 C s 275 -2.906801 10 O s
219 -2.831340 8 C py 409 -2.400952 15 H s
43 -2.385676 2 O s 449 2.307059 19 H s
Vector 107 Occ=0.000000D+00 E= 2.815969D-01
MO Center= 9.9D-01, 1.5D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 16.857905 13 C pz 480 8.752425 22 H s
336 -8.387207 12 C pz 249 -6.389831 9 N pz
364 -6.324747 13 C py 220 6.149005 8 C pz
440 -4.833050 18 H s 394 -4.130870 14 C pz
161 -4.100201 6 C py 15 3.777044 1 C px
Vector 108 Occ=0.000000D+00 E= 2.855505D-01
MO Center= 4.7D-01, 2.7D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.135294 1 C s 246 10.615158 9 N s
218 -10.134078 8 C px 72 -7.259078 3 N s
220 -5.858163 8 C pz 365 -5.347088 13 C pz
334 5.264921 12 C px 10 5.165387 1 C s
394 4.465991 14 C pz 392 4.181294 14 C px
Vector 109 Occ=0.000000D+00 E= 2.908496D-01
MO Center= -5.7D-01, -3.0D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 7.244065 13 C pz 14 6.932786 1 C s
160 6.117365 6 C px 72 5.779613 3 N s
15 4.877745 1 C px 387 -4.761302 14 C s
218 4.046497 8 C px 480 3.801904 22 H s
191 3.739464 7 C pz 430 3.584389 17 H s
Vector 110 Occ=0.000000D+00 E= 2.950789D-01
MO Center= 6.0D-01, -4.6D-02, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.609792 8 C px 334 -9.465456 12 C px
189 -9.153880 7 C px 160 8.468564 6 C px
220 7.852893 8 C pz 363 7.010391 13 C px
15 6.562910 1 C px 392 -6.361962 14 C px
480 -5.983993 22 H s 191 -5.862078 7 C pz
Vector 111 Occ=0.000000D+00 E= 3.058330D-01
MO Center= 1.2D-01, 2.2D-01, 8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.611375 1 C s 74 7.813587 3 N py
365 7.813185 13 C pz 101 -6.470225 4 O s
392 6.195659 14 C px 130 5.757491 5 O s
75 -5.576565 3 N pz 246 5.495058 9 N s
161 -5.074745 6 C py 188 -4.524481 7 C s
Vector 112 Occ=0.000000D+00 E= 3.139231D-01
MO Center= 9.5D-02, -2.5D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.465603 1 C s 392 10.099918 14 C px
394 8.675071 14 C pz 334 5.470327 12 C px
160 -5.251877 6 C px 220 5.239269 8 C pz
246 -4.758035 9 N s 72 -4.254715 3 N s
470 -3.998542 21 H s 249 -3.862412 9 N pz
Vector 113 Occ=0.000000D+00 E= 3.168334D-01
MO Center= -4.1D-01, 6.3D-03, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 11.359732 7 C pz 246 9.790330 9 N s
14 -9.216809 1 C s 189 -8.532859 7 C px
394 7.783280 14 C pz 10 -7.353516 1 C s
440 -6.924196 18 H s 162 -6.818829 6 C pz
220 -6.757269 8 C pz 365 -5.989606 13 C pz
Vector 114 Occ=0.000000D+00 E= 3.183463D-01
MO Center= 2.4D-01, 1.6D-01, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.849605 8 C px 394 6.866037 14 C pz
392 6.013857 14 C px 219 -5.916982 8 C py
191 5.716659 7 C pz 440 -4.707719 18 H s
72 -4.430901 3 N s 189 -4.449343 7 C px
364 -4.083302 13 C py 335 3.544314 12 C py
Vector 115 Occ=0.000000D+00 E= 3.229498D-01
MO Center= 5.5D-01, -2.0D-03, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 9.896588 6 C px 189 -9.900572 7 C px
218 8.532864 8 C px 334 -7.157153 12 C px
392 -6.566341 14 C px 470 5.645211 21 H s
365 -5.583484 13 C pz 74 5.204438 3 N py
480 -4.585247 22 H s 394 -4.495027 14 C pz
Vector 116 Occ=0.000000D+00 E= 3.275958D-01
MO Center= 5.7D-01, 1.1D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.818928 1 C s 189 -6.421655 7 C px
218 6.356471 8 C px 247 -5.170569 9 N px
249 4.945312 9 N pz 334 -4.828333 12 C px
449 4.406270 19 H s 162 4.237837 6 C pz
75 -4.084923 3 N pz 365 4.052463 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.325316D-01
MO Center= -1.7D+00, -6.9D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.858275 3 N s 394 -6.500218 14 C pz
74 -5.744290 3 N py 161 5.489857 6 C py
160 5.141107 6 C px 130 -4.675517 5 O s
220 -3.664238 8 C pz 101 3.586583 4 O s
365 3.568737 13 C pz 246 3.461782 9 N s
Vector 118 Occ=0.000000D+00 E= 3.420639D-01
MO Center= 2.1D-01, -6.0D-02, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 14.103747 13 C pz 189 -11.599092 7 C px
218 11.042354 8 C px 246 10.109813 9 N s
480 9.519483 22 H s 191 -8.814198 7 C pz
336 -8.480404 12 C pz 160 8.198257 6 C px
394 -8.203627 14 C pz 304 -6.503121 11 O s
Vector 119 Occ=0.000000D+00 E= 3.439695D-01
MO Center= -1.1D+00, -1.9D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.603249 12 C px 189 6.943791 7 C px
73 6.635768 3 N px 155 -6.236371 6 C s
160 -6.042341 6 C px 470 -5.161851 21 H s
74 4.905575 3 N py 72 4.597595 3 N s
161 -3.972810 6 C py 393 3.777885 14 C py
Vector 120 Occ=0.000000D+00 E= 3.531666D-01
MO Center= 2.9D-01, 2.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 7.803106 7 C px 365 7.101646 13 C pz
220 6.477694 8 C pz 336 -6.163793 12 C pz
334 -5.270503 12 C px 72 4.879207 3 N s
246 -4.724554 9 N s 43 4.589438 2 O s
249 -4.304706 9 N pz 363 4.138262 13 C px
Vector 121 Occ=0.000000D+00 E= 3.583271D-01
MO Center= -8.5D-01, -1.9D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.485536 6 C px 394 -8.353284 14 C pz
189 -7.594400 7 C px 75 -6.086870 3 N pz
14 -5.748355 1 C s 190 5.773942 7 C py
43 -5.461380 2 O s 392 -5.132590 14 C px
130 4.946263 5 O s 73 -4.447719 3 N px
Vector 122 Occ=0.000000D+00 E= 3.661678D-01
MO Center= -3.6D-02, -7.1D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.208739 9 N s 162 9.353589 6 C pz
191 -7.058194 7 C pz 218 7.090203 8 C px
75 -6.970886 3 N pz 189 -6.819476 7 C px
304 -5.937869 11 O s 394 -5.964850 14 C pz
220 5.847694 8 C pz 248 5.398389 9 N py
Vector 123 Occ=0.000000D+00 E= 3.712896D-01
MO Center= -8.8D-02, -3.5D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.882439 9 N s 304 -8.943032 11 O s
249 6.396523 9 N pz 365 -6.059998 13 C pz
43 6.019735 2 O s 73 -5.489998 3 N px
334 5.321928 12 C px 394 5.329837 14 C pz
480 -5.116206 22 H s 190 4.506783 7 C py
Vector 124 Occ=0.000000D+00 E= 3.714695D-01
MO Center= -5.1D-01, 2.0D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.327191 6 C px 392 -13.421198 14 C px
162 -10.678186 6 C pz 334 -9.221085 12 C px
189 -8.827319 7 C px 218 7.859955 8 C px
43 -7.410863 2 O s 363 7.270495 13 C px
14 -7.164703 1 C s 365 -6.525227 13 C pz
Vector 125 Occ=0.000000D+00 E= 3.762587D-01
MO Center= -8.9D-01, -2.8D-01, -8.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.485407 6 C px 189 -12.391342 7 C px
334 -8.836253 12 C px 218 8.123509 8 C px
392 -7.572479 14 C px 394 -7.327172 14 C pz
365 7.273335 13 C pz 162 6.865594 6 C pz
75 -6.614001 3 N pz 363 6.599342 13 C px
Vector 126 Occ=0.000000D+00 E= 3.940702D-01
MO Center= 6.2D-01, -8.4D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.343102 10 O s 220 -6.902583 8 C pz
365 -6.204055 13 C pz 480 -5.623530 22 H s
248 -5.487672 9 N py 392 -5.483928 14 C px
336 5.260530 12 C pz 191 -5.175113 7 C pz
219 4.992189 8 C py 213 -4.577307 8 C s
Vector 127 Occ=0.000000D+00 E= 3.952920D-01
MO Center= -4.3D-02, 1.1D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.733346 8 C px 304 -6.460819 11 O s
392 6.447386 14 C px 394 6.189875 14 C pz
130 6.021438 5 O s 189 -5.759806 7 C px
247 -5.400427 9 N px 161 -5.342033 6 C py
75 -4.478912 3 N pz 73 -4.109931 3 N px
Vector 128 Occ=0.000000D+00 E= 4.028491D-01
MO Center= -1.4D+00, 8.5D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.546376 3 N s 160 11.074989 6 C px
101 -10.970688 4 O s 394 -7.680048 14 C pz
130 -6.882666 5 O s 218 6.292581 8 C px
189 -6.176744 7 C px 73 -5.463421 3 N px
191 -5.488779 7 C pz 387 5.273348 14 C s
Vector 129 Occ=0.000000D+00 E= 4.107064D-01
MO Center= -6.7D-01, 3.0D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.032108 3 N s 246 9.018175 9 N s
43 -6.144330 2 O s 304 -5.574006 11 O s
155 4.730812 6 C s 213 -4.650037 8 C s
101 -4.053764 4 O s 162 -3.911026 6 C pz
275 -3.774570 10 O s 365 3.705174 13 C pz
Vector 130 Occ=0.000000D+00 E= 4.133255D-01
MO Center= -2.4D-01, 1.6D-01, -6.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.435797 10 O s 72 -11.289818 3 N s
14 11.221663 1 C s 130 8.110129 5 O s
392 7.114198 14 C px 75 -6.151721 3 N pz
160 -5.734832 6 C px 246 -5.760817 9 N s
394 5.227312 14 C pz 46 -4.632498 2 O pz
Vector 131 Occ=0.000000D+00 E= 4.340051D-01
MO Center= 3.1D-01, -2.8D-01, 8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -19.296195 9 N s 72 19.185377 3 N s
304 15.470650 11 O s 160 11.193774 6 C px
275 8.369894 10 O s 101 -6.850235 4 O s
130 -6.773410 5 O s 73 -6.540016 3 N px
248 -4.636118 9 N py 392 -4.601802 14 C px
Vector 132 Occ=0.000000D+00 E= 4.370328D-01
MO Center= -1.6D-01, -1.6D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.734076 10 O s 189 -9.086571 7 C px
218 8.972388 8 C px 160 8.266900 6 C px
246 -7.984755 9 N s 101 -7.861823 4 O s
304 -6.766863 11 O s 247 -5.582853 9 N px
72 5.476523 3 N s 73 -4.831297 3 N px
Vector 133 Occ=0.000000D+00 E= 4.435040D-01
MO Center= -1.5D-01, -1.0D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.296608 3 N s 130 -11.219270 5 O s
304 -8.912048 11 O s 394 7.768044 14 C pz
480 -7.276819 22 H s 358 -7.008276 13 C s
162 -6.560883 6 C pz 365 -6.283735 13 C pz
75 5.173771 3 N pz 160 5.188616 6 C px
Vector 134 Occ=0.000000D+00 E= 4.494298D-01
MO Center= -1.7D+00, 8.4D-01, -2.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.681951 6 C px 72 6.542964 3 N s
393 4.249143 14 C py 130 -3.664631 5 O s
246 -3.598654 9 N s 161 -3.483063 6 C py
190 3.498113 7 C py 218 3.132470 8 C px
73 -3.087839 3 N px 387 3.029927 14 C s
Vector 135 Occ=0.000000D+00 E= 4.532320D-01
MO Center= 8.9D-01, 1.0D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.087437 9 N s 275 -13.887969 10 O s
392 11.263916 14 C px 14 10.282463 1 C s
160 -9.742763 6 C px 394 9.602767 14 C pz
329 -7.660592 12 C s 43 7.337935 2 O s
248 6.588716 9 N py 189 5.978244 7 C px
Vector 136 Occ=0.000000D+00 E= 4.660911D-01
MO Center= -3.8D-01, -1.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.304586 3 N s 160 14.044844 6 C px
101 -12.802655 4 O s 184 -8.645350 7 C s
387 -7.105364 14 C s 189 -6.563249 7 C px
155 -5.010325 6 C s 73 -4.521257 3 N px
246 4.330238 9 N s 333 -3.880255 12 C s
Vector 137 Occ=0.000000D+00 E= 4.819508D-01
MO Center= 6.4D-02, 2.7D-01, -9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.646783 9 N s 358 7.896514 13 C s
329 -7.759868 12 C s 184 -7.376494 7 C s
275 -6.774459 10 O s 220 -4.476322 8 C pz
304 -4.218383 11 O s 218 -3.837697 8 C px
15 -3.811854 1 C px 14 -3.734138 1 C s
Vector 138 Occ=0.000000D+00 E= 4.946859D-01
MO Center= -2.5D-02, 1.4D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.638741 5 O s 72 -10.048711 3 N s
184 8.473184 7 C s 74 8.015069 3 N py
101 -7.789411 4 O s 160 -5.427021 6 C px
392 5.337675 14 C px 394 5.312733 14 C pz
358 -4.672508 13 C s 449 4.032403 19 H s
Vector 139 Occ=0.000000D+00 E= 4.992913D-01
MO Center= -9.3D-01, -8.0D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.528802 4 O s 130 -14.121012 5 O s
74 -11.799516 3 N py 160 -8.107147 6 C px
73 7.669105 3 N px 75 7.121750 3 N pz
155 -6.710228 6 C s 161 5.787663 6 C py
72 -5.747862 3 N s 394 5.452203 14 C pz
Vector 140 Occ=0.000000D+00 E= 5.072690D-01
MO Center= 8.1D-01, 2.8D-02, -4.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 5.445141 14 C px 101 5.374253 4 O s
329 -5.057829 12 C s 14 4.997083 1 C s
130 -4.863522 5 O s 160 -4.489609 6 C px
365 4.217883 13 C pz 189 4.148624 7 C px
394 3.904828 14 C pz 74 -3.876373 3 N py
Vector 141 Occ=0.000000D+00 E= 5.204028D-01
MO Center= 3.8D-01, 1.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.493145 10 O s 184 5.656633 7 C s
155 -5.050605 6 C s 304 -4.501723 11 O s
218 3.944117 8 C px 189 -3.657260 7 C px
247 -3.267309 9 N px 439 3.098365 18 H s
336 2.852051 12 C pz 449 -2.853252 19 H s
Vector 142 Occ=0.000000D+00 E= 5.305889D-01
MO Center= 1.7D+00, -2.6D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.176171 11 O s 246 -7.307536 9 N s
329 6.757147 12 C s 358 -5.617417 13 C s
459 -5.185459 20 H s 387 4.023735 14 C s
365 -3.160445 13 C pz 15 -2.905120 1 C px
10 -2.746067 1 C s 214 2.675563 8 C px
Vector 143 Occ=0.000000D+00 E= 5.388578D-01
MO Center= -9.4D-02, 3.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.597094 4 O s 213 9.784218 8 C s
130 -8.568938 5 O s 246 -8.594190 9 N s
74 -7.156223 3 N py 304 5.043088 11 O s
73 4.589411 3 N px 75 4.477537 3 N pz
189 3.786370 7 C px 161 3.498335 6 C py
Vector 144 Occ=0.000000D+00 E= 5.459069D-01
MO Center= 2.8D-01, 3.9D-02, -8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.458001 9 N s 358 7.130273 13 C s
329 -5.233065 12 C s 304 -4.775209 11 O s
43 -4.610719 2 O s 390 -4.608102 14 C pz
185 -4.301385 7 C px 275 -4.309045 10 O s
365 4.228648 13 C pz 158 -4.114876 6 C pz
Vector 145 Occ=0.000000D+00 E= 5.492872D-01
MO Center= -3.8D-01, -1.3D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.723135 5 O s 101 11.277337 4 O s
246 10.277302 9 N s 213 -8.668158 8 C s
74 -8.605916 3 N py 155 7.468253 6 C s
275 -6.384258 10 O s 75 5.716690 3 N pz
218 -4.484838 8 C px 160 -3.782458 6 C px
Vector 146 Occ=0.000000D+00 E= 5.611281D-01
MO Center= -6.5D-01, 9.0D-01, -2.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.701265 1 C s 392 4.573104 14 C px
213 3.951528 8 C s 419 -3.838603 16 H s
6 -3.798151 1 C s 387 -3.418702 14 C s
394 3.239406 14 C pz 480 -2.812558 22 H s
409 -2.667215 15 H s 365 -2.491558 13 C pz
Vector 147 Occ=0.000000D+00 E= 5.652548D-01
MO Center= 1.1D+00, 2.8D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.990737 1 C s 304 -4.848317 11 O s
246 4.598829 9 N s 392 4.440163 14 C px
394 4.363838 14 C pz 72 4.338352 3 N s
155 -2.887346 6 C s 336 -2.525617 12 C pz
218 -2.465681 8 C px 160 -2.432863 6 C px
Vector 148 Occ=0.000000D+00 E= 5.749767D-01
MO Center= -4.5D-02, 5.0D-01, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.936358 1 C s 72 -8.134865 3 N s
365 8.147086 13 C pz 213 6.858562 8 C s
329 -5.832116 12 C s 162 4.017896 6 C pz
160 -3.463915 6 C px 130 3.276771 5 O s
246 -3.171011 9 N s 218 3.108888 8 C px
Vector 149 Occ=0.000000D+00 E= 5.761267D-01
MO Center= 1.1D-02, -4.3D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.691972 6 C s 449 -4.316377 19 H s
74 4.038198 3 N py 10 -3.652014 1 C s
101 -2.932871 4 O s 358 -2.575619 13 C s
130 2.558617 5 O s 304 -2.335811 11 O s
161 -2.302450 6 C py 275 2.198282 10 O s
Vector 150 Occ=0.000000D+00 E= 5.801988D-01
MO Center= -5.0D-01, 5.7D-01, -2.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.093484 1 C s 72 -5.033122 3 N s
304 4.625221 11 O s 213 3.365342 8 C s
246 -3.381416 9 N s 419 -3.338809 16 H s
130 3.244801 5 O s 161 -3.156336 6 C py
329 -3.103364 12 C s 334 -3.019321 12 C px
Vector 151 Occ=0.000000D+00 E= 5.933667D-01
MO Center= -1.0D-01, 1.6D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.763118 9 N s 394 -8.393190 14 C pz
213 8.098093 8 C s 10 6.274184 1 C s
14 -5.456053 1 C s 162 4.325253 6 C pz
480 4.032339 22 H s 429 -3.598925 17 H s
184 -3.566711 7 C s 248 -3.402127 9 N py
Vector 152 Occ=0.000000D+00 E= 5.945291D-01
MO Center= 1.0D+00, 1.3D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.431159 14 C s 392 -8.070192 14 C px
394 -7.961456 14 C pz 72 -7.121580 3 N s
184 -6.632029 7 C s 101 6.524671 4 O s
14 -6.310096 1 C s 162 5.258784 6 C pz
329 -4.862412 12 C s 334 -4.566439 12 C px
Vector 153 Occ=0.000000D+00 E= 6.070634D-01
MO Center= -3.1D-01, 3.4D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.965201 1 C s 14 11.050076 1 C s
213 -8.907253 8 C s 43 -6.987963 2 O s
155 -6.521816 6 C s 246 6.430412 9 N s
387 5.243732 14 C s 365 -5.132777 13 C pz
480 -4.317175 22 H s 409 -4.228605 15 H s
Vector 154 Occ=0.000000D+00 E= 6.213967D-01
MO Center= -3.3D-01, 4.0D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.733220 3 N s 358 7.698719 13 C s
10 -7.073520 1 C s 155 -6.296413 6 C s
14 -5.921300 1 C s 213 5.896381 8 C s
246 -5.797197 9 N s 392 -5.666467 14 C px
304 5.148975 11 O s 363 5.116515 13 C px
Vector 155 Occ=0.000000D+00 E= 6.307164D-01
MO Center= 1.5D-01, 2.2D-01, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.792724 1 C s 10 10.321224 1 C s
387 -5.666231 14 C s 155 5.525488 6 C s
304 5.500704 11 O s 46 4.805897 2 O pz
189 4.775374 7 C px 334 4.295309 12 C px
246 -4.199422 9 N s 249 -4.217974 9 N pz
Vector 156 Occ=0.000000D+00 E= 6.332267D-01
MO Center= 5.7D-01, -5.4D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.838639 3 N s 304 -9.480941 11 O s
246 8.686693 9 N s 160 8.336142 6 C px
213 -7.961792 8 C s 218 6.745906 8 C px
189 -6.660262 7 C px 365 -6.288444 13 C pz
358 5.948435 13 C s 387 -5.969654 14 C s
Vector 157 Occ=0.000000D+00 E= 6.387640D-01
MO Center= -5.1D-02, 5.4D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.759489 14 C s 365 8.861532 13 C pz
43 -7.302045 2 O s 334 -6.409537 12 C px
394 -6.433470 14 C pz 72 6.025951 3 N s
213 -5.826987 8 C s 218 5.483359 8 C px
246 5.229127 9 N s 392 -4.979310 14 C px
Vector 158 Occ=0.000000D+00 E= 6.450670D-01
MO Center= 2.9D-01, 4.3D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.841612 13 C s 160 6.623803 6 C px
155 6.234411 6 C s 14 6.018507 1 C s
387 -5.789910 14 C s 394 5.211523 14 C pz
365 -4.999405 13 C pz 480 -4.876412 22 H s
162 -4.088957 6 C pz 363 3.927066 13 C px
Vector 159 Occ=0.000000D+00 E= 6.503661D-01
MO Center= 4.9D-01, 2.5D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.577108 3 N s 213 10.381240 8 C s
246 -9.645964 9 N s 155 -7.473890 6 C s
387 7.349349 14 C s 304 6.625471 11 O s
358 -4.090685 13 C s 130 -3.511957 5 O s
191 3.161388 7 C pz 248 -3.046354 9 N py
Vector 160 Occ=0.000000D+00 E= 6.529568D-01
MO Center= -2.2D-01, 1.5D-01, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.959993 14 C s 14 -5.664396 1 C s
155 -4.418071 6 C s 72 4.341922 3 N s
160 4.174177 6 C px 358 4.010425 13 C s
365 -3.990097 13 C pz 130 -3.898908 5 O s
392 -3.543377 14 C px 46 -3.411313 2 O pz
Vector 161 Occ=0.000000D+00 E= 6.668877D-01
MO Center= 2.4D-01, -2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 6.431149 7 C pz 155 -5.815228 6 C s
439 -4.593869 18 H s 220 -3.666097 8 C pz
387 3.422668 14 C s 10 3.096587 1 C s
440 -3.101190 18 H s 336 3.067624 12 C pz
184 2.957902 7 C s 187 2.866577 7 C pz
Vector 162 Occ=0.000000D+00 E= 6.730913D-01
MO Center= 7.8D-01, 8.3D-02, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 9.104427 7 C pz 155 8.277202 6 C s
72 -6.038087 3 N s 394 6.004391 14 C pz
220 -5.316808 8 C pz 439 -5.218710 18 H s
334 -4.864805 12 C px 336 4.740122 12 C pz
365 -4.552248 13 C pz 440 -4.490181 18 H s
Vector 163 Occ=0.000000D+00 E= 6.825746D-01
MO Center= 2.5D-01, 1.1D-01, -5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.177385 14 C s 72 7.397590 3 N s
334 6.899459 12 C px 394 -5.817793 14 C pz
358 -5.594094 13 C s 191 -5.405489 7 C pz
43 -4.933477 2 O s 130 -4.199486 5 O s
184 -4.032244 7 C s 213 4.045329 8 C s
Vector 164 Occ=0.000000D+00 E= 6.964873D-01
MO Center= 6.5D-01, -1.7D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.644224 8 C s 387 8.357747 14 C s
14 6.347153 1 C s 358 -5.980665 13 C s
72 -4.176740 3 N s 394 3.655694 14 C pz
392 3.520520 14 C px 249 3.270615 9 N pz
329 -3.031393 12 C s 218 2.737134 8 C px
Vector 165 Occ=0.000000D+00 E= 7.128502D-01
MO Center= 1.0D+00, 8.9D-02, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.361001 12 C s 14 -8.136423 1 C s
365 -7.245499 13 C pz 334 6.974323 12 C px
218 -6.778215 8 C px 220 -5.017442 8 C pz
387 4.889421 14 C s 246 4.838700 9 N s
43 -4.493728 2 O s 249 3.933689 9 N pz
Vector 166 Occ=0.000000D+00 E= 7.154974D-01
MO Center= -7.0D-02, 3.9D-02, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.267023 13 C s 155 -6.717021 6 C s
246 -6.453048 9 N s 213 5.594960 8 C s
329 -5.095443 12 C s 218 4.654120 8 C px
160 3.472247 6 C px 390 3.061783 14 C pz
68 2.941540 3 N s 189 -2.942598 7 C px
Vector 167 Occ=0.000000D+00 E= 7.317441D-01
MO Center= 2.3D-01, -7.8D-02, -5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.510223 8 C px 329 4.562461 12 C s
246 -4.430810 9 N s 358 -4.268477 13 C s
189 -4.208505 7 C px 68 3.974844 3 N s
359 -3.610882 13 C px 155 3.518827 6 C s
72 -3.287793 3 N s 440 -3.263181 18 H s
Vector 168 Occ=0.000000D+00 E= 7.372893D-01
MO Center= 6.1D-02, -9.2D-02, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.066202 3 N s 329 -5.791146 12 C s
72 -5.452117 3 N s 155 5.416954 6 C s
218 4.025264 8 C px 189 -3.925733 7 C px
242 3.547543 9 N s 358 3.019876 13 C s
191 2.330018 7 C pz 440 -2.165323 18 H s
Vector 169 Occ=0.000000D+00 E= 7.429076D-01
MO Center= 4.0D-01, 9.1D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.525837 14 C s 10 7.134490 1 C s
68 5.433231 3 N s 365 -5.424471 13 C pz
155 -4.332592 6 C s 246 4.244132 9 N s
220 -4.205178 8 C pz 358 -3.844060 13 C s
184 -3.498179 7 C s 43 -3.458644 2 O s
Vector 170 Occ=0.000000D+00 E= 7.514822D-01
MO Center= 4.2D-01, 3.7D-01, -6.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.027678 13 C s 10 -7.984681 1 C s
329 -5.786005 12 C s 218 -5.596710 8 C px
184 4.951129 7 C s 334 4.626644 12 C px
189 4.278009 7 C px 304 4.128252 11 O s
43 3.958777 2 O s 46 -3.672592 2 O pz
Vector 171 Occ=0.000000D+00 E= 7.603091D-01
MO Center= -2.1D-01, 9.0D-02, -2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.915860 8 C s 72 6.199245 3 N s
387 -5.675784 14 C s 10 -5.201304 1 C s
46 -4.369842 2 O pz 158 -3.678147 6 C pz
185 -3.608206 7 C px 218 3.592780 8 C px
191 3.428081 7 C pz 365 3.433708 13 C pz
Vector 172 Occ=0.000000D+00 E= 7.817839D-01
MO Center= -8.4D-02, 6.9D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.427035 7 C s 10 8.904139 1 C s
155 -6.691116 6 C s 218 -5.721659 8 C px
329 -5.313640 12 C s 189 5.131308 7 C px
304 4.785276 11 O s 358 4.376995 13 C s
43 -4.142406 2 O s 187 -3.353232 7 C pz
Vector 173 Occ=0.000000D+00 E= 7.839147D-01
MO Center= 5.8D-01, -1.2D-01, 7.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.516733 6 C s 329 -9.945477 12 C s
387 -8.766930 14 C s 184 -8.250369 7 C s
246 7.458216 9 N s 358 7.092328 13 C s
43 6.018199 2 O s 218 -4.854973 8 C px
334 4.613247 12 C px 72 -4.357884 3 N s
Vector 174 Occ=0.000000D+00 E= 7.903125D-01
MO Center= 4.7D-01, -5.9D-02, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.166124 8 C s 184 -7.721227 7 C s
387 -6.579288 14 C s 155 5.289204 6 C s
329 -4.335780 12 C s 365 3.854324 13 C pz
68 -3.241070 3 N s 358 3.011112 13 C s
359 -2.668877 13 C px 242 -2.522533 9 N s
Vector 175 Occ=0.000000D+00 E= 7.984079D-01
MO Center= 1.2D+00, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.328033 1 C s 242 9.170192 9 N s
329 -8.324909 12 C s 43 -7.747400 2 O s
213 5.359092 8 C s 216 -5.284342 8 C pz
387 4.295314 14 C s 394 -4.290843 14 C pz
358 4.213116 13 C s 14 -3.730477 1 C s
Vector 176 Occ=0.000000D+00 E= 8.151617D-01
MO Center= -5.9D-01, -1.1D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.452527 3 N s 358 6.192782 13 C s
213 5.765608 8 C s 10 -4.488097 1 C s
68 -4.256962 3 N s 184 -3.839798 7 C s
46 -3.772877 2 O pz 329 -3.417549 12 C s
394 -3.192626 14 C pz 155 -2.737737 6 C s
Vector 177 Occ=0.000000D+00 E= 8.229756D-01
MO Center= -9.7D-02, 1.5D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.744598 7 C s 387 4.607304 14 C s
216 -4.109536 8 C pz 214 3.983093 8 C px
10 3.517288 1 C s 155 -3.391588 6 C s
185 3.296231 7 C px 158 3.228597 6 C pz
329 -3.083675 12 C s 101 -3.039099 4 O s
Vector 178 Occ=0.000000D+00 E= 8.336477D-01
MO Center= 9.7D-01, 8.0D-02, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.465670 7 C s 213 -9.597452 8 C s
10 -8.712369 1 C s 155 -6.821809 6 C s
214 6.217148 8 C px 46 -5.345096 2 O pz
246 5.345689 9 N s 394 4.303627 14 C pz
242 -4.173818 9 N s 43 3.885923 2 O s
Vector 179 Occ=0.000000D+00 E= 8.475248D-01
MO Center= 5.4D-01, -1.8D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.011390 9 N s 387 7.926790 14 C s
43 -7.380096 2 O s 68 -5.880704 3 N s
10 5.723020 1 C s 358 -5.541285 13 C s
394 -4.963141 14 C pz 242 -4.693807 9 N s
392 -3.312268 14 C px 390 -2.976231 14 C pz
Vector 180 Occ=0.000000D+00 E= 8.522538D-01
MO Center= -2.3D-01, -1.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.327090 13 C s 329 -9.332884 12 C s
184 -8.739729 7 C s 213 8.574597 8 C s
156 7.243404 6 C px 68 6.091398 3 N s
189 -6.030648 7 C px 72 -5.931855 3 N s
246 5.914762 9 N s 160 4.342342 6 C px
Vector 181 Occ=0.000000D+00 E= 8.564360D-01
MO Center= 1.2D+00, -2.0D-01, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.314824 8 C s 246 -4.326793 9 N s
242 3.812459 9 N s 271 -3.521211 10 O s
329 -3.321324 12 C s 68 -3.303482 3 N s
216 -3.290014 8 C pz 218 2.984251 8 C px
304 2.832922 11 O s 387 2.808493 14 C s
Vector 182 Occ=0.000000D+00 E= 8.624732D-01
MO Center= 4.2D-01, 9.4D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.913529 12 C s 10 -9.222236 1 C s
43 6.176481 2 O s 358 -6.007202 13 C s
68 5.252224 3 N s 216 5.271248 8 C pz
246 4.705494 9 N s 14 4.654668 1 C s
158 -4.466683 6 C pz 185 -4.141356 7 C px
Vector 183 Occ=0.000000D+00 E= 8.744236D-01
MO Center= -3.5D-01, -2.3D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.820067 8 C pz 158 -6.881163 6 C pz
185 -6.505965 7 C px 390 -6.303129 14 C pz
332 6.158717 12 C pz 329 5.669995 12 C s
359 5.079628 13 C px 246 -4.242297 9 N s
388 3.786528 14 C px 304 3.748727 11 O s
Vector 184 Occ=0.000000D+00 E= 8.817035D-01
MO Center= -6.9D-03, 2.7D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.053483 6 C s 72 5.733555 3 N s
213 4.292808 8 C s 332 -3.398384 12 C pz
390 3.383510 14 C pz 130 -3.090097 5 O s
246 -3.039802 9 N s 218 2.903532 8 C px
329 -2.654216 12 C s 184 2.487957 7 C s
Vector 185 Occ=0.000000D+00 E= 8.949132D-01
MO Center= -3.3D-01, 3.5D-02, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.414678 1 C s 43 -12.030199 2 O s
72 9.087636 3 N s 358 7.333730 13 C s
394 -7.267950 14 C pz 160 6.913888 6 C px
387 5.610825 14 C s 359 4.530078 13 C px
332 4.477992 12 C pz 189 -4.217327 7 C px
Vector 186 Occ=0.000000D+00 E= 9.101382D-01
MO Center= -1.3D-01, 1.5D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.014887 12 C s 184 6.739069 7 C s
68 -6.074782 3 N s 155 -5.693391 6 C s
156 -5.708168 6 C px 216 -5.137710 8 C pz
390 5.078897 14 C pz 332 -4.728314 12 C pz
72 4.031041 3 N s 213 3.416361 8 C s
Vector 187 Occ=0.000000D+00 E= 9.235264D-01
MO Center= -3.9D-01, -9.6D-02, -1.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.724878 7 C s 156 -6.570998 6 C px
130 4.896035 5 O s 155 -4.805435 6 C s
388 4.736095 14 C px 189 -4.541413 7 C px
187 -4.509497 7 C pz 242 -4.497804 9 N s
75 -3.916939 3 N pz 361 3.917054 13 C pz
Vector 188 Occ=0.000000D+00 E= 9.346463D-01
MO Center= 4.5D-01, -9.8D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.658210 9 N s 304 -4.293789 11 O s
10 -3.733942 1 C s 358 -3.628772 13 C s
156 2.781588 6 C px 14 2.738585 1 C s
213 -2.720245 8 C s 216 -2.678023 8 C pz
359 -2.553804 13 C px 332 -2.528519 12 C pz
Vector 189 Occ=0.000000D+00 E= 9.472186D-01
MO Center= 9.0D-01, -8.7D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.226668 7 C s 72 -7.407484 3 N s
10 -5.287676 1 C s 43 4.496281 2 O s
246 4.239095 9 N s 214 3.868846 8 C px
304 -3.864798 11 O s 101 3.739492 4 O s
271 3.522786 10 O s 394 3.439053 14 C pz
Vector 190 Occ=0.000000D+00 E= 9.660503D-01
MO Center= 4.7D-01, 2.7D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 11.174132 14 C px 359 8.811920 13 C px
358 -8.344023 13 C s 158 -7.450150 6 C pz
332 6.084529 12 C pz 184 5.438333 7 C s
43 4.693859 2 O s 156 -4.257092 6 C px
390 -4.170132 14 C pz 185 -3.999673 7 C px
Vector 191 Occ=0.000000D+00 E= 9.729284D-01
MO Center= 2.1D-01, -1.8D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.522038 7 C s 358 -7.433416 13 C s
158 -6.239137 6 C pz 388 4.910203 14 C px
387 -4.517922 14 C s 185 -4.257271 7 C px
156 -4.100232 6 C px 218 3.871519 8 C px
390 -3.874092 14 C pz 213 -3.593204 8 C s
Vector 192 Occ=0.000000D+00 E= 9.791574D-01
MO Center= 6.9D-01, 2.3D-01, 5.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.572413 14 C s 358 -5.060971 13 C s
329 4.244513 12 C s 68 -3.797195 3 N s
158 3.612647 6 C pz 10 -3.296031 1 C s
271 3.235255 10 O s 72 3.178255 3 N s
246 3.145338 9 N s 242 -2.895873 9 N s
Vector 193 Occ=0.000000D+00 E= 9.955793D-01
MO Center= 7.3D-01, -1.9D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.154932 8 C s 246 7.421016 9 N s
304 -5.494530 11 O s 184 -5.231797 7 C s
68 -4.922941 3 N s 158 4.209661 6 C pz
329 -3.939931 12 C s 330 3.800226 12 C px
214 -3.604183 8 C px 275 -3.577719 10 O s
Vector 194 Occ=0.000000D+00 E= 1.002899D+00
MO Center= 2.2D-01, 2.5D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.446486 1 C s 246 5.148458 9 N s
358 -5.156983 13 C s 189 -4.814811 7 C px
304 -4.603795 11 O s 218 4.294410 8 C px
329 4.293515 12 C s 160 4.189491 6 C px
46 3.320282 2 O pz 361 -3.321178 13 C pz
Vector 195 Occ=0.000000D+00 E= 1.004790D+00
MO Center= -6.3D-03, 1.5D-01, -5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.121960 14 C px 358 -5.205746 13 C s
10 4.845961 1 C s 155 4.396768 6 C s
185 -4.289346 7 C px 216 3.974136 8 C pz
68 -3.665357 3 N s 213 3.632992 8 C s
329 3.371061 12 C s 156 -3.132959 6 C px
Vector 196 Occ=0.000000D+00 E= 1.033610D+00
MO Center= 3.4D-01, 1.3D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.769821 14 C s 155 -12.311757 6 C s
358 -10.142758 13 C s 158 9.348038 6 C pz
390 8.276857 14 C pz 242 -6.778204 9 N s
329 5.867042 12 C s 361 -5.009800 13 C pz
214 4.807709 8 C px 157 -4.733170 6 C py
Vector 197 Occ=0.000000D+00 E= 1.041321D+00
MO Center= 1.3D+00, -7.5D-02, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.136180 6 C s 242 4.834794 9 N s
156 4.696329 6 C px 300 -4.582619 11 O s
216 -4.020474 8 C pz 387 -3.556969 14 C s
304 3.475718 11 O s 358 3.460102 13 C s
332 -3.395679 12 C pz 185 3.377099 7 C px
Vector 198 Occ=0.000000D+00 E= 1.052032D+00
MO Center= -1.5D-01, 2.7D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.840572 8 C s 304 -4.386677 11 O s
242 -3.734584 9 N s 387 -3.391593 14 C s
332 -3.339299 12 C pz 365 3.281681 13 C pz
359 -3.066803 13 C px 246 3.001813 9 N s
388 -2.822966 14 C px 300 2.771288 11 O s
Vector 199 Occ=0.000000D+00 E= 1.061212D+00
MO Center= 1.5D-01, 2.2D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.538106 6 C s 387 -5.538159 14 C s
242 -5.346192 9 N s 388 -4.902508 14 C px
390 -4.289954 14 C pz 394 -4.116020 14 C pz
329 3.814706 12 C s 330 -3.455387 12 C px
10 -3.041110 1 C s 158 -2.975768 6 C pz
Vector 200 Occ=0.000000D+00 E= 1.072155D+00
MO Center= -7.4D-01, 1.3D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.310312 14 C s 155 -7.430683 6 C s
213 -7.408847 8 C s 329 6.328371 12 C s
358 -6.093208 13 C s 216 5.734995 8 C pz
332 4.464305 12 C pz 359 4.273241 13 C px
275 -3.336966 10 O s 214 3.016799 8 C px
Vector 201 Occ=0.000000D+00 E= 1.078039D+00
MO Center= -6.1D-01, 2.4D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.514485 14 C s 155 -12.197748 6 C s
213 -10.371993 8 C s 184 10.049771 7 C s
156 -6.955988 6 C px 158 6.792646 6 C pz
187 -5.925338 7 C pz 68 -5.401882 3 N s
329 5.246972 12 C s 160 -4.904435 6 C px
Vector 202 Occ=0.000000D+00 E= 1.087372D+00
MO Center= 5.2D-01, -2.0D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 14.425148 14 C s 213 -10.190739 8 C s
155 -9.121729 6 C s 358 -6.406014 13 C s
158 6.039441 6 C pz 390 5.276076 14 C pz
185 4.999140 7 C px 242 4.974672 9 N s
216 -4.594367 8 C pz 361 -4.558401 13 C pz
Vector 203 Occ=0.000000D+00 E= 1.090225D+00
MO Center= -3.1D-01, 2.8D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.505230 6 C s 387 -5.495005 14 C s
213 5.213175 8 C s 358 5.171317 13 C s
184 -5.056122 7 C s 68 4.212674 3 N s
304 3.888733 11 O s 214 -3.553731 8 C px
246 -3.301925 9 N s 329 -2.822369 12 C s
Vector 204 Occ=0.000000D+00 E= 1.102951D+00
MO Center= -1.8D-01, 1.8D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.403958 9 N s 72 -5.039340 3 N s
214 -5.046051 8 C px 358 4.904741 13 C s
216 -4.466207 8 C pz 275 -3.745403 10 O s
387 -3.569882 14 C s 246 3.437281 9 N s
330 3.305048 12 C px 130 3.234683 5 O s
Vector 205 Occ=0.000000D+00 E= 1.110589D+00
MO Center= 5.1D-01, 2.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.599505 8 C s 387 -12.174473 14 C s
155 10.544097 6 C s 329 -10.014804 12 C s
184 -7.399740 7 C s 275 7.065588 10 O s
242 -6.044116 9 N s 246 -5.739119 9 N s
358 5.550411 13 C s 332 -5.242468 12 C pz
Vector 206 Occ=0.000000D+00 E= 1.113881D+00
MO Center= 1.6D-01, 4.9D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.095802 6 C s 329 -9.890643 12 C s
304 7.514627 11 O s 387 -5.837936 14 C s
184 -5.575651 7 C s 218 -4.400448 8 C px
213 4.350179 8 C s 358 3.815026 13 C s
68 -3.624731 3 N s 189 3.630484 7 C px
Vector 207 Occ=0.000000D+00 E= 1.122241D+00
MO Center= 2.0D-01, -2.6D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.724880 7 C s 329 22.256066 12 C s
213 -20.121190 8 C s 358 -19.747709 13 C s
387 15.318174 14 C s 155 -14.285933 6 C s
214 12.636278 8 C px 330 -11.152745 12 C px
187 -8.668667 7 C pz 361 -8.061986 13 C pz
Vector 208 Occ=0.000000D+00 E= 1.129419D+00
MO Center= -1.8D-01, -1.4D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.240486 3 N s 184 -6.463127 7 C s
130 -5.734807 5 O s 155 4.934641 6 C s
246 4.802519 9 N s 185 4.439079 7 C px
242 4.301963 9 N s 187 4.068360 7 C pz
216 -4.020152 8 C pz 156 3.964415 6 C px
Vector 209 Occ=0.000000D+00 E= 1.133744D+00
MO Center= -1.4D+00, -1.5D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.115098 13 C s 72 7.952836 3 N s
160 7.118485 6 C px 43 -6.912159 2 O s
392 -5.187415 14 C px 10 4.939765 1 C s
329 -4.623493 12 C s 213 4.281667 8 C s
155 -4.225305 6 C s 388 -3.876564 14 C px
Vector 210 Occ=0.000000D+00 E= 1.144711D+00
MO Center= -8.0D-01, 3.2D-02, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.861670 13 C s 387 -9.291978 14 C s
184 -8.660067 7 C s 155 8.337334 6 C s
329 -7.391142 12 C s 72 6.302352 3 N s
101 -5.730276 4 O s 156 4.845840 6 C px
213 4.836045 8 C s 187 4.382764 7 C pz
Vector 211 Occ=0.000000D+00 E= 1.157160D+00
MO Center= 1.7D+00, 2.6D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.267468 9 N s 304 -10.623049 11 O s
242 8.886520 9 N s 184 -7.701010 7 C s
275 -6.285305 10 O s 214 -5.204882 8 C px
392 4.857061 14 C px 187 4.410173 7 C pz
394 4.195572 14 C pz 300 3.965199 11 O s
Vector 212 Occ=0.000000D+00 E= 1.162521D+00
MO Center= 1.5D-01, 2.5D-01, -4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -22.364034 13 C s 184 22.135586 7 C s
155 -18.045071 6 C s 387 16.990363 14 C s
213 -11.659179 8 C s 187 -8.954217 7 C pz
156 -8.328933 6 C px 329 8.174245 12 C s
361 -8.012454 13 C pz 388 7.428424 14 C px
Vector 213 Occ=0.000000D+00 E= 1.172978D+00
MO Center= 2.8D-01, -2.7D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.532480 8 C s 387 -11.797873 14 C s
329 -11.145830 12 C s 358 9.552122 13 C s
72 -8.753166 3 N s 160 -6.461432 6 C px
185 -6.081010 7 C px 304 5.918230 11 O s
275 -5.495304 10 O s 101 5.141297 4 O s
Vector 214 Occ=0.000000D+00 E= 1.178279D+00
MO Center= -8.4D-01, -2.1D-01, -8.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.997068 7 C s 213 -5.718321 8 C s
387 5.706023 14 C s 155 -5.369925 6 C s
101 5.221400 4 O s 126 -3.960956 5 O s
156 -3.955560 6 C px 187 -3.888371 7 C pz
214 3.653499 8 C px 74 -3.350058 3 N py
Vector 215 Occ=0.000000D+00 E= 1.181676D+00
MO Center= -9.6D-01, 7.3D-02, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.886659 7 C s 329 -6.318360 12 C s
101 5.937350 4 O s 130 -5.939455 5 O s
155 5.823135 6 C s 156 -4.150239 6 C px
387 -4.139019 14 C s 14 3.459904 1 C s
74 -3.466354 3 N py 358 -3.253691 13 C s
Vector 216 Occ=0.000000D+00 E= 1.195845D+00
MO Center= -1.1D+00, 2.4D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.206422 9 N s 155 8.061095 6 C s
304 -7.970764 11 O s 358 -5.405697 13 C s
101 -4.900256 4 O s 390 -4.764635 14 C pz
387 -3.997898 14 C s 213 -3.356937 8 C s
300 3.190683 11 O s 275 -2.938187 10 O s
Vector 217 Occ=0.000000D+00 E= 1.210233D+00
MO Center= -4.1D-01, -6.4D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.883891 3 N s 358 -10.085470 13 C s
329 8.778991 12 C s 130 -7.367705 5 O s
160 5.305849 6 C px 101 -4.624337 4 O s
97 4.334767 4 O s 10 3.980743 1 C s
330 -3.967089 12 C px 158 -3.778508 6 C pz
Vector 218 Occ=0.000000D+00 E= 1.216284D+00
MO Center= 1.1D+00, 2.1D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -12.456443 7 C s 155 12.037396 6 C s
213 12.059126 8 C s 214 -5.149269 8 C px
187 4.819570 7 C pz 390 -4.704397 14 C pz
329 -4.443173 12 C s 332 -3.642553 12 C pz
72 3.397527 3 N s 480 2.986857 22 H s
Vector 219 Occ=0.000000D+00 E= 1.220246D+00
MO Center= -4.4D-01, -2.5D-03, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.730370 12 C s 387 -8.437135 14 C s
72 -5.990628 3 N s 184 -5.790902 7 C s
10 5.188457 1 C s 130 4.609587 5 O s
275 -4.443075 10 O s 216 4.324118 8 C pz
359 -3.707784 13 C px 242 -3.339552 9 N s
Vector 220 Occ=0.000000D+00 E= 1.227077D+00
MO Center= -1.4D-01, -7.5D-03, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.112553 12 C s 358 -21.265488 13 C s
184 19.890908 7 C s 246 -13.466379 9 N s
330 -11.466459 12 C px 214 10.516426 8 C px
213 -10.400926 8 C s 101 8.913180 4 O s
155 -8.418605 6 C s 72 -7.738398 3 N s
Vector 221 Occ=0.000000D+00 E= 1.241842D+00
MO Center= 8.9D-01, 1.2D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.782601 6 C s 246 -9.835448 9 N s
184 -8.267284 7 C s 156 6.254863 6 C px
304 5.955200 11 O s 329 -5.963850 12 C s
101 -5.847831 4 O s 185 5.734790 7 C px
390 -4.364251 14 C pz 187 4.005281 7 C pz
Vector 222 Occ=0.000000D+00 E= 1.247458D+00
MO Center= 1.4D-01, -3.0D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.562062 5 O s 275 8.031121 10 O s
358 -7.931410 13 C s 184 7.412705 7 C s
72 -6.456804 3 N s 185 -5.557583 7 C px
242 5.544797 9 N s 214 -5.436515 8 C px
158 -5.247314 6 C pz 156 -5.152667 6 C px
Vector 223 Occ=0.000000D+00 E= 1.255247D+00
MO Center= 2.1D-01, -1.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.562950 3 N s 158 -6.788280 6 C pz
130 -6.728017 5 O s 329 -6.724711 12 C s
275 -6.341229 10 O s 358 6.044465 13 C s
390 -5.971678 14 C pz 97 5.035114 4 O s
271 4.571426 10 O s 387 -4.267893 14 C s
Vector 224 Occ=0.000000D+00 E= 1.267479D+00
MO Center= -6.2D-01, 1.9D-01, -8.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 32.824597 14 C s 213 -18.692387 8 C s
329 16.936418 12 C s 155 -16.607205 6 C s
358 -12.582597 13 C s 184 11.027965 7 C s
158 10.760156 6 C pz 390 10.633128 14 C pz
361 -7.642648 13 C pz 156 -7.161340 6 C px
Vector 225 Occ=0.000000D+00 E= 1.268533D+00
MO Center= -2.4D-01, 1.1D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 16.915425 12 C s 184 16.363744 7 C s
213 -13.287769 8 C s 358 -9.671236 13 C s
10 -7.575540 1 C s 156 -7.277623 6 C px
216 6.917794 8 C pz 388 6.867321 14 C px
332 5.447248 12 C pz 187 -5.267479 7 C pz
Vector 226 Occ=0.000000D+00 E= 1.276191D+00
MO Center= 7.7D-02, 8.8D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.720283 6 C s 329 -17.656311 12 C s
358 16.403029 13 C s 213 16.307133 8 C s
184 -15.920998 7 C s 387 -15.389202 14 C s
156 10.425923 6 C px 72 -8.899676 3 N s
101 8.750344 4 O s 246 8.512549 9 N s
Vector 227 Occ=0.000000D+00 E= 1.280969D+00
MO Center= -5.3D-01, 1.7D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.291249 8 C s 246 -11.939964 9 N s
387 -11.702082 14 C s 329 7.834120 12 C s
155 -7.648609 6 C s 359 -7.636814 13 C px
72 6.850563 3 N s 43 6.021606 2 O s
242 -5.686460 9 N s 390 5.683231 14 C pz
Vector 228 Occ=0.000000D+00 E= 1.295873D+00
MO Center= -1.1D+00, 3.3D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.929290 4 O s 184 -7.645267 7 C s
14 7.535876 1 C s 97 -6.878933 4 O s
72 -6.728093 3 N s 10 6.326605 1 C s
39 -4.698675 2 O s 214 -4.693143 8 C px
130 -4.272626 5 O s 74 -4.231324 3 N py
Vector 229 Occ=0.000000D+00 E= 1.300215D+00
MO Center= 7.0D-02, -2.0D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.040200 5 O s 275 -7.228817 10 O s
72 -6.908778 3 N s 101 -6.658807 4 O s
155 6.538766 6 C s 126 -6.117049 5 O s
74 6.067511 3 N py 271 5.372690 10 O s
213 4.155546 8 C s 75 -4.132128 3 N pz
Vector 230 Occ=0.000000D+00 E= 1.309813D+00
MO Center= -4.7D-01, 1.2D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.949813 8 C s 130 5.723435 5 O s
242 5.524643 9 N s 126 -4.311669 5 O s
216 -4.326603 8 C pz 184 -4.165139 7 C s
101 -2.972228 4 O s 14 2.957307 1 C s
68 2.929555 3 N s 209 -2.794540 8 C s
Vector 231 Occ=0.000000D+00 E= 1.313941D+00
MO Center= -9.1D-01, -9.5D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.115542 7 C s 155 12.641397 6 C s
101 10.949665 4 O s 130 -9.506473 5 O s
242 9.007922 9 N s 214 -8.601299 8 C px
74 -8.020639 3 N py 275 -7.011337 10 O s
246 6.445543 9 N s 75 5.719088 3 N pz
Vector 232 Occ=0.000000D+00 E= 1.324846D+00
MO Center= 6.2D-01, -1.8D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.107388 6 C s 213 9.122791 8 C s
358 7.968117 13 C s 10 -6.956348 1 C s
387 -6.749875 14 C s 246 -6.020107 9 N s
14 -5.816496 1 C s 390 -5.519422 14 C pz
329 -5.408958 12 C s 361 4.831063 13 C pz
Vector 233 Occ=0.000000D+00 E= 1.340380D+00
MO Center= -3.4D-01, 3.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.017485 7 C s 10 8.524206 1 C s
213 -7.996832 8 C s 246 6.617511 9 N s
329 -6.605906 12 C s 214 5.462394 8 C px
72 -5.130003 3 N s 304 -4.694977 11 O s
14 3.976920 1 C s 216 -3.615654 8 C pz
Vector 234 Occ=0.000000D+00 E= 1.352636D+00
MO Center= 3.9D-01, 2.8D-02, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.807750 7 C s 155 7.226033 6 C s
242 7.239862 9 N s 246 6.629350 9 N s
216 -5.592544 8 C pz 126 4.531046 5 O s
213 -4.116808 8 C s 332 -3.701402 12 C pz
387 -3.612179 14 C s 358 -3.554885 13 C s
Vector 235 Occ=0.000000D+00 E= 1.364013D+00
MO Center= 2.5D-02, 1.7D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 18.033272 13 C s 329 -12.305236 12 C s
10 7.681245 1 C s 101 -7.491880 4 O s
387 -7.331271 14 C s 330 6.162046 12 C px
361 6.133310 13 C pz 155 -5.376022 6 C s
130 5.031718 5 O s 74 4.692871 3 N py
Vector 236 Occ=0.000000D+00 E= 1.375208D+00
MO Center= 5.2D-01, 6.9D-02, -9.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.691088 8 C pz 213 7.419845 8 C s
358 -7.306282 13 C s 242 -7.033557 9 N s
72 -6.300244 3 N s 160 -6.248120 6 C px
387 5.751824 14 C s 246 -5.705764 9 N s
332 5.056649 12 C pz 189 4.491652 7 C px
Vector 237 Occ=0.000000D+00 E= 1.380729D+00
MO Center= 1.2D-01, 1.1D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.904886 1 C s 213 -6.818638 8 C s
358 5.465137 13 C s 14 5.170999 1 C s
332 5.078631 12 C pz 216 4.740088 8 C pz
130 4.139370 5 O s 97 3.880785 4 O s
46 3.852294 2 O pz 101 -3.519554 4 O s
Vector 238 Occ=0.000000D+00 E= 1.382798D+00
MO Center= 3.4D-01, 5.8D-02, -7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.875197 7 C s 329 -13.620954 12 C s
214 9.075934 8 C px 216 -8.057437 8 C pz
185 7.575861 7 C px 155 -5.678870 6 C s
97 -5.407609 4 O s 358 5.412517 13 C s
72 -5.052912 3 N s 187 -4.780158 7 C pz
Vector 239 Occ=0.000000D+00 E= 1.395924D+00
MO Center= -7.6D-03, 2.0D-01, -6.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.843675 12 C s 184 7.664978 7 C s
358 7.145142 13 C s 390 -6.641863 14 C pz
158 -5.771978 6 C pz 155 5.274219 6 C s
361 4.960760 13 C pz 43 -4.807539 2 O s
14 -4.496825 1 C s 39 -4.332400 2 O s
Vector 240 Occ=0.000000D+00 E= 1.403849D+00
MO Center= 3.6D-01, -3.8D-02, -9.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.031961 8 C s 329 -13.200260 12 C s
185 -8.883271 7 C px 158 -7.558623 6 C pz
358 6.924757 13 C s 387 -6.492380 14 C s
214 -6.244482 8 C px 242 5.998390 9 N s
330 5.535749 12 C px 361 5.314153 13 C pz
Vector 241 Occ=0.000000D+00 E= 1.412182D+00
MO Center= -7.5D-02, 3.0D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.021337 6 C s 213 -10.588947 8 C s
242 6.284573 9 N s 358 -5.657647 13 C s
126 -5.389249 5 O s 130 4.704136 5 O s
387 -4.490305 14 C s 101 -3.868589 4 O s
329 3.874005 12 C s 185 3.400454 7 C px
Vector 242 Occ=0.000000D+00 E= 1.415217D+00
MO Center= 2.4D-01, 1.1D-01, -5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 26.633090 6 C s 184 -17.033569 7 C s
213 9.984835 8 C s 156 9.220546 6 C px
187 8.687352 7 C pz 10 7.005633 1 C s
388 -6.280572 14 C px 39 -6.120820 2 O s
329 -5.545081 12 C s 387 -5.299872 14 C s
Vector 243 Occ=0.000000D+00 E= 1.432331D+00
MO Center= -8.1D-02, 4.2D-02, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 12.663059 14 C s 184 -8.184608 7 C s
213 6.572425 8 C s 246 -6.016910 9 N s
214 -5.156891 8 C px 358 5.126223 13 C s
155 -4.416724 6 C s 14 -3.953913 1 C s
388 -3.661522 14 C px 185 -3.623846 7 C px
Vector 244 Occ=0.000000D+00 E= 1.434450D+00
MO Center= -1.1D+00, 7.5D-01, -2.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.491084 1 C s 39 -8.490834 2 O s
43 -7.686260 2 O s 387 4.997872 14 C s
155 4.824194 6 C s 14 4.782121 1 C s
13 4.601867 1 C pz 388 -4.208529 14 C px
334 -3.685319 12 C px 156 3.632013 6 C px
Vector 245 Occ=0.000000D+00 E= 1.445435D+00
MO Center= -1.2D+00, 6.2D-01, -2.7D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.303430 14 C s 43 -4.662772 2 O s
10 4.041716 1 C s 39 -3.987318 2 O s
12 -3.738862 1 C py 408 -3.563935 15 H s
184 -3.452359 7 C s 358 3.339773 13 C s
213 3.189252 8 C s 130 -3.115989 5 O s
Vector 246 Occ=0.000000D+00 E= 1.451025D+00
MO Center= 8.9D-01, -8.2D-02, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 16.527279 14 C s 358 -10.215242 13 C s
155 -8.536768 6 C s 213 8.316949 8 C s
242 7.238511 9 N s 184 -6.062201 7 C s
214 -5.606466 8 C px 388 4.877219 14 C px
329 -4.684451 12 C s 246 -3.868702 9 N s
Vector 247 Occ=0.000000D+00 E= 1.465369D+00
MO Center= 7.3D-01, 3.3D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.625628 12 C s 387 -12.732557 14 C s
242 -7.335106 9 N s 216 6.589147 8 C pz
158 -5.757912 6 C pz 185 -5.216102 7 C px
358 4.629003 13 C s 388 -4.232182 14 C px
155 3.834869 6 C s 213 -3.737117 8 C s
Vector 248 Occ=0.000000D+00 E= 1.483383D+00
MO Center= -2.7D-02, 2.2D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.557469 14 C s 155 -9.059837 6 C s
390 8.937912 14 C pz 158 7.949873 6 C pz
359 -5.995714 13 C px 242 5.412853 9 N s
388 -4.038872 14 C px 10 -3.942437 1 C s
184 -3.641494 7 C s 332 -3.383403 12 C pz
Vector 249 Occ=0.000000D+00 E= 1.487436D+00
MO Center= -1.2D-02, 3.5D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 12.216410 14 C s 184 -11.081805 7 C s
329 7.411061 12 C s 359 7.297944 13 C px
358 -5.377663 13 C s 332 5.207476 12 C pz
214 -4.943503 8 C px 10 -3.815908 1 C s
14 -3.546700 1 C s 330 3.387663 12 C px
Vector 250 Occ=0.000000D+00 E= 1.499489D+00
MO Center= 1.3D-01, -5.0D-02, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.397580 6 C s 184 -24.886149 7 C s
213 21.140631 8 C s 387 -21.059173 14 C s
158 -10.328955 6 C pz 214 -9.002485 8 C px
185 -8.903231 7 C px 329 -8.874210 12 C s
390 -8.021956 14 C pz 358 7.639117 13 C s
Vector 251 Occ=0.000000D+00 E= 1.509076D+00
MO Center= 1.9D-01, 6.3D-02, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.398416 8 C s 184 -15.680384 7 C s
158 13.541195 6 C pz 329 -12.255729 12 C s
216 -9.211661 8 C pz 358 9.109599 13 C s
390 8.792963 14 C pz 332 -8.412226 12 C pz
185 7.913302 7 C px 359 -7.107986 13 C px
Vector 252 Occ=0.000000D+00 E= 1.530110D+00
MO Center= 6.3D-01, 1.9D-01, -8.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.541736 13 C s 213 13.696382 8 C s
329 -13.322215 12 C s 10 8.652857 1 C s
359 8.500883 13 C px 184 -7.991242 7 C s
330 6.478629 12 C px 214 -5.746825 8 C px
185 -5.519664 7 C px 155 5.037367 6 C s
Vector 253 Occ=0.000000D+00 E= 1.537055D+00
MO Center= -6.7D-01, 3.2D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 25.202209 1 C s 43 -7.992449 2 O s
6 -7.381820 1 C s 387 7.104233 14 C s
184 -6.009596 7 C s 27 -5.432772 1 C dyy
24 -5.278695 1 C dxx 29 -5.090053 1 C dzz
39 -5.057879 2 O s 329 5.051202 12 C s
Vector 254 Occ=0.000000D+00 E= 1.538689D+00
MO Center= -1.7D-01, 1.9D-01, -6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.641088 13 C s 387 -14.175671 14 C s
329 -13.711323 12 C s 10 -12.560424 1 C s
155 9.883482 6 C s 213 7.329206 8 C s
242 7.197213 9 N s 330 5.808849 12 C px
39 -5.318076 2 O s 361 5.200904 13 C pz
Vector 255 Occ=0.000000D+00 E= 1.561729D+00
MO Center= 1.2D-01, 3.4D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.191627 13 C s 155 8.160829 6 C s
184 -7.412771 7 C s 329 -6.975240 12 C s
387 -6.742275 14 C s 72 -5.187200 3 N s
156 4.693849 6 C px 334 -4.066851 12 C px
388 -3.688830 14 C px 68 3.509140 3 N s
Vector 256 Occ=0.000000D+00 E= 1.581602D+00
MO Center= -1.3D+00, 8.7D-02, -8.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.120513 13 C s 388 -8.897753 14 C px
10 7.667213 1 C s 184 -7.591458 7 C s
213 7.451008 8 C s 387 -7.210389 14 C s
43 -6.864567 2 O s 39 -6.427905 2 O s
156 6.366249 6 C px 155 5.119129 6 C s
Vector 257 Occ=0.000000D+00 E= 1.589538D+00
MO Center= -1.1D+00, 2.2D-02, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -25.389020 13 C s 184 23.250934 7 C s
155 -19.937542 6 C s 329 17.379320 12 C s
388 15.973600 14 C px 387 15.831449 14 C s
156 -12.064577 6 C px 39 11.040275 2 O s
213 -9.141704 8 C s 185 -9.042897 7 C px
Vector 258 Occ=0.000000D+00 E= 1.598909D+00
MO Center= -1.4D-02, 1.9D-01, -7.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.504172 1 C s 185 6.225253 7 C px
359 -5.917623 13 C px 155 -5.592229 6 C s
158 5.389930 6 C pz 390 5.403394 14 C pz
216 -5.351425 8 C pz 332 -5.343114 12 C pz
214 3.928649 8 C px 388 -3.639047 14 C px
Vector 259 Occ=0.000000D+00 E= 1.617467D+00
MO Center= 7.7D-01, 2.4D-02, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -12.130209 13 C s 329 11.617579 12 C s
216 8.163853 8 C pz 242 -8.016093 9 N s
388 6.299949 14 C px 213 -6.232770 8 C s
68 -6.056937 3 N s 156 -5.982886 6 C px
332 5.036235 12 C pz 185 -4.108772 7 C px
Vector 260 Occ=0.000000D+00 E= 1.638120D+00
MO Center= 3.0D-01, -1.3D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.924095 7 C s 214 8.775612 8 C px
156 -8.486603 6 C px 358 -8.382009 13 C s
155 -6.892987 6 C s 387 5.781332 14 C s
332 -5.485192 12 C pz 187 -5.313168 7 C pz
242 -5.152537 9 N s 329 5.035030 12 C s
Vector 261 Occ=0.000000D+00 E= 1.646555D+00
MO Center= 5.3D-01, 2.3D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 14.870823 13 C s 329 -13.237058 12 C s
387 -10.355481 14 C s 184 -8.349855 7 C s
388 -6.955242 14 C px 213 6.649233 8 C s
155 6.489927 6 C s 156 5.725969 6 C px
39 -5.642620 2 O s 68 4.468346 3 N s
Vector 262 Occ=0.000000D+00 E= 1.659106D+00
MO Center= -7.8D-01, -4.5D-01, 6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 13.369294 14 C s 155 -11.112495 6 C s
68 -9.227519 3 N s 156 -8.488831 6 C px
388 8.466697 14 C px 358 -8.277436 13 C s
329 7.062259 12 C s 10 5.970526 1 C s
187 -4.962705 7 C pz 39 4.556266 2 O s
Vector 263 Occ=0.000000D+00 E= 1.695368D+00
MO Center= 5.2D-01, 1.1D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.234139 6 C s 387 -8.535798 14 C s
10 -8.174049 1 C s 184 -7.738032 7 C s
156 6.706260 6 C px 390 -5.784616 14 C pz
68 5.654400 3 N s 6 5.358917 1 C s
242 -5.147100 9 N s 158 -4.618666 6 C pz
Vector 264 Occ=0.000000D+00 E= 1.698455D+00
MO Center= -3.7D-01, 3.3D-01, -1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.801753 1 C s 387 13.321428 14 C s
155 -12.793997 6 C s 158 12.485872 6 C pz
390 12.083542 14 C pz 185 9.747472 7 C px
6 -8.389884 1 C s 214 7.951948 8 C px
43 -6.101794 2 O s 24 -5.401816 1 C dxx
Vector 265 Occ=0.000000D+00 E= 1.749558D+00
MO Center= 4.2D-02, 3.3D-02, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.394241 7 C s 155 -7.563496 6 C s
10 6.038843 1 C s 387 5.318605 14 C s
68 -5.273185 3 N s 213 -4.054553 8 C s
156 -3.907283 6 C px 390 3.918288 14 C pz
6 -3.654038 1 C s 214 3.531871 8 C px
Vector 266 Occ=0.000000D+00 E= 1.758303D+00
MO Center= -7.3D-01, -1.4D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.020054 14 C s 242 7.932174 9 N s
158 6.776390 6 C pz 185 6.141594 7 C px
216 -5.179015 8 C pz 213 -4.410959 8 C s
390 4.207706 14 C pz 365 -2.464937 13 C pz
388 -2.209174 14 C px 243 -2.186950 9 N px
Vector 267 Occ=0.000000D+00 E= 1.764577D+00
MO Center= 8.2D-01, 1.1D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.815601 6 C s 242 -7.478322 9 N s
387 -5.298323 14 C s 156 4.462088 6 C px
10 -4.151611 1 C s 184 -3.901403 7 C s
214 3.303558 8 C px 388 -3.245092 14 C px
213 3.210590 8 C s 68 3.121560 3 N s
Vector 268 Occ=0.000000D+00 E= 1.816195D+00
MO Center= -5.7D-01, 1.5D-01, -4.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.714271 13 C s 155 10.596915 6 C s
184 -9.445292 7 C s 213 8.264475 8 C s
329 -7.923971 12 C s 387 -7.609489 14 C s
388 -5.098219 14 C px 361 4.600250 13 C pz
10 4.468738 1 C s 330 4.183106 12 C px
Vector 269 Occ=0.000000D+00 E= 1.820644D+00
MO Center= -4.6D-01, -1.3D-01, 7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 7.641143 6 C px 68 6.448400 3 N s
69 5.729118 3 N px 242 -4.522801 9 N s
387 -4.017028 14 C s 388 -3.920330 14 C px
214 3.713461 8 C px 71 -3.613470 3 N pz
158 -3.360923 6 C pz 169 -3.063322 6 C dxx
Vector 270 Occ=0.000000D+00 E= 1.828303D+00
MO Center= 5.4D-01, -3.3D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.366692 7 C s 242 -6.527585 9 N s
158 -3.895351 6 C pz 155 -3.629748 6 C s
329 3.641830 12 C s 216 3.314098 8 C pz
214 3.082376 8 C px 358 -3.040071 13 C s
156 -2.872900 6 C px 185 -2.403983 7 C px
Vector 271 Occ=0.000000D+00 E= 1.844547D+00
MO Center= -9.7D-01, -4.1D-01, 7.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.905779 14 C s 158 4.832058 6 C pz
68 -4.206853 3 N s 69 -4.105881 3 N px
358 -3.871627 13 C s 390 3.171319 14 C pz
70 3.146115 3 N py 97 -3.079328 4 O s
156 -2.871484 6 C px 214 -2.761180 8 C px
Vector 272 Occ=0.000000D+00 E= 1.848358D+00
MO Center= 2.1D+00, 3.0D-02, 1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.787622 7 C px 216 -4.155745 8 C pz
158 4.060674 6 C pz 213 -4.042959 8 C s
184 3.678583 7 C s 387 2.722536 14 C s
242 2.637548 9 N s 10 2.498529 1 C s
218 -2.500495 8 C px 68 -2.403962 3 N s
Vector 273 Occ=0.000000D+00 E= 1.880906D+00
MO Center= 1.5D+00, -1.1D-01, 3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 4.418052 8 C px 242 -3.576360 9 N s
213 3.235312 8 C s 390 2.908687 14 C pz
245 2.659754 9 N pz 184 2.573752 7 C s
332 -2.566092 12 C pz 246 -2.538094 9 N s
387 2.456805 14 C s 158 2.443887 6 C pz
Vector 274 Occ=0.000000D+00 E= 1.893173D+00
MO Center= -5.3D-01, -3.3D-01, 6.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.548027 3 N s 72 -8.906026 3 N s
387 -7.682403 14 C s 358 6.712732 13 C s
242 -6.384908 9 N s 156 5.550915 6 C px
388 -4.317584 14 C px 69 4.087443 3 N px
158 -4.038877 6 C pz 213 3.976467 8 C s
Vector 275 Occ=0.000000D+00 E= 1.909933D+00
MO Center= 3.6D-01, -2.6D-01, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.847732 3 N s 213 -5.872139 8 C s
184 4.930862 7 C s 246 4.703138 9 N s
242 4.471026 9 N s 72 -4.053876 3 N s
155 -3.306317 6 C s 243 -3.272321 9 N px
156 -2.948640 6 C px 329 2.886479 12 C s
Vector 276 Occ=0.000000D+00 E= 1.988259D+00
MO Center= 1.7D-01, 1.9D-01, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.086980 12 C s 155 -4.579966 6 C s
358 -4.511459 13 C s 10 4.236517 1 C s
387 3.978793 14 C s 184 3.953154 7 C s
156 -3.301797 6 C px 374 3.136193 13 C dxz
213 -2.830758 8 C s 359 -2.699368 13 C px
Vector 277 Occ=0.000000D+00 E= 1.999463D+00
MO Center= -9.1D-01, 1.4D-01, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.268834 14 C s 184 5.685018 7 C s
155 -5.276734 6 C s 213 -4.950474 8 C s
242 4.441475 9 N s 158 3.895127 6 C pz
390 3.648312 14 C pz 185 3.420819 7 C px
156 -3.398056 6 C px 216 -2.409754 8 C pz
Vector 278 Occ=0.000000D+00 E= 2.017720D+00
MO Center= -4.2D-01, 4.7D-03, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.459266 8 C s 358 4.009534 13 C s
390 -3.855285 14 C pz 158 -3.826562 6 C pz
401 -3.790959 14 C dxx 372 3.572218 13 C dxx
155 3.456279 6 C s 329 -3.326159 12 C s
383 -3.250489 14 C s 169 3.084261 6 C dxx
Vector 279 Occ=0.000000D+00 E= 2.049839D+00
MO Center= 8.0D-01, 9.2D-03, 7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.722323 9 N s 184 6.366154 7 C s
68 -4.901949 3 N s 156 -4.902684 6 C px
213 -4.848326 8 C s 387 4.002671 14 C s
229 3.972052 8 C dxz 155 -3.674532 6 C s
345 3.311845 12 C dxz 388 2.872814 14 C px
Vector 280 Occ=0.000000D+00 E= 2.067991D+00
MO Center= -7.8D-01, 1.4D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.716526 7 C s 156 -3.687402 6 C px
242 3.387480 9 N s 155 -2.377039 6 C s
388 2.273501 14 C px 68 -1.953585 3 N s
213 -1.906529 8 C s 232 -1.648712 8 C dzz
216 -1.597054 8 C pz 158 -1.539333 6 C pz
Vector 281 Occ=0.000000D+00 E= 2.078874D+00
MO Center= 2.1D+00, -2.4D-01, 9.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.603313 9 N s 213 -6.255317 8 C s
358 -4.526367 13 C s 329 4.501884 12 C s
68 -4.458474 3 N s 156 -4.202950 6 C px
214 -4.079111 8 C px 229 3.973447 8 C dxz
345 3.733268 12 C dxz 388 3.692759 14 C px
Vector 282 Occ=0.000000D+00 E= 2.093556D+00
MO Center= 1.3D+00, -1.6D-01, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.162209 7 C s 155 -3.440590 6 C s
68 -3.058373 3 N s 156 -3.051955 6 C px
229 -2.607050 8 C dxz 345 -2.460620 12 C dxz
213 -2.298456 8 C s 216 -1.934569 8 C pz
354 1.926876 13 C s 304 1.757708 11 O s
Vector 283 Occ=0.000000D+00 E= 2.099375D+00
MO Center= -8.9D-02, -1.7D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.630677 7 C s 329 9.566182 12 C s
358 -8.314821 13 C s 214 6.536526 8 C px
213 -6.231500 8 C s 155 -5.518229 6 C s
330 -5.216455 12 C px 198 4.215587 7 C dxx
68 4.176678 3 N s 187 -4.082280 7 C pz
Vector 284 Occ=0.000000D+00 E= 2.173385D+00
MO Center= -1.6D+00, -2.3D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.532707 7 C s 387 -4.352612 14 C s
158 -3.997673 6 C pz 390 -2.408014 14 C pz
156 -2.363478 6 C px 213 -2.090868 8 C s
229 1.980481 8 C dxz 388 1.644302 14 C px
200 1.349954 7 C dxz 185 -1.268858 7 C px
Vector 285 Occ=0.000000D+00 E= 2.181374D+00
MO Center= 2.2D+00, 9.1D-02, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.988859 7 C s 271 3.994442 10 O s
229 -3.271102 8 C dxz 243 -3.151557 9 N px
329 -3.023116 12 C s 155 -2.837080 6 C s
438 -2.660433 18 H s 203 2.280908 7 C dzz
156 -2.240710 6 C px 300 -2.185380 11 O s
Vector 286 Occ=0.000000D+00 E= 2.228140D+00
MO Center= 1.1D+00, -2.4D-01, 6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.811495 9 N s 229 -5.351137 8 C dxz
468 -5.156801 21 H s 227 -4.789790 8 C dxx
343 4.654049 12 C dxx 438 -3.844085 18 H s
203 3.569181 7 C dzz 345 -3.523285 12 C dxz
325 3.481023 12 C s 209 -3.412802 8 C s
Vector 287 Occ=0.000000D+00 E= 2.233645D+00
MO Center= 9.5D-01, -1.2D-01, 6.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.077432 7 C s 329 3.885556 12 C s
300 3.755043 11 O s 72 -3.660421 3 N s
403 3.587776 14 C dxz 171 3.105796 6 C dxz
68 2.932875 3 N s 39 -2.684986 2 O s
169 -2.451311 6 C dxx 213 -2.369724 8 C s
Vector 288 Occ=0.000000D+00 E= 2.249973D+00
MO Center= 7.6D-01, -1.4D-01, 6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.176192 7 C s 68 -6.407695 3 N s
72 4.578263 3 N s 438 4.574320 18 H s
39 4.425834 2 O s 155 -4.373297 6 C s
271 4.296449 10 O s 229 3.934639 8 C dxz
156 -3.749789 6 C px 187 -3.665829 7 C pz
Vector 289 Occ=0.000000D+00 E= 2.263383D+00
MO Center= 9.8D-02, -2.0D-01, 3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.054436 9 N s 478 -6.772472 22 H s
377 6.704729 13 C dzz 68 6.494356 3 N s
343 -5.568310 12 C dxx 468 5.434269 21 H s
354 4.806074 13 C s 403 -4.326138 14 C dxz
325 -3.754089 12 C s 156 3.411590 6 C px
Vector 290 Occ=0.000000D+00 E= 2.296779D+00
MO Center= -4.9D-02, -2.6D-02, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.150301 9 N s 478 5.874201 22 H s
377 -5.762376 13 C dzz 468 -5.697895 21 H s
343 5.667660 12 C dxx 325 4.428892 12 C s
354 -4.150196 13 C s 329 -4.057182 12 C s
39 -3.675322 2 O s 438 3.232697 18 H s
Vector 291 Occ=0.000000D+00 E= 2.323516D+00
MO Center= -1.4D+00, 1.2D-02, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.901370 2 O s 155 -4.241427 6 C s
10 -4.205253 1 C s 184 3.071017 7 C s
406 -2.970818 14 C dzz 14 -2.392660 1 C s
40 2.395990 2 O px 151 2.317233 6 C s
242 -2.320331 9 N s 401 -2.320088 14 C dxx
Vector 292 Occ=0.000000D+00 E= 2.332442D+00
MO Center= 1.5D+00, -2.5D-01, 1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.495738 9 N s 300 -9.928167 11 O s
216 -4.277994 8 C pz 458 3.739173 20 H s
329 -3.495210 12 C s 438 -3.059034 18 H s
72 -2.855058 3 N s 229 -2.728361 8 C dxz
243 -2.733849 9 N px 203 2.384510 7 C dzz
Vector 293 Occ=0.000000D+00 E= 2.344674D+00
MO Center= 1.8D+00, -7.4D-02, 1.3D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 -4.616263 20 H s 448 4.544885 19 H s
300 4.319124 11 O s 273 -2.866811 10 O py
271 -2.770053 10 O s 184 2.719248 7 C s
72 -2.486505 3 N s 160 -2.118958 6 C px
302 -2.121177 11 O py 301 1.790264 11 O px
Vector 294 Occ=0.000000D+00 E= 2.411956D+00
MO Center= 1.3D+00, -1.0D-01, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.884891 7 C s 155 3.726902 6 C s
448 3.570686 19 H s 458 3.224704 20 H s
358 2.937668 13 C s 388 -2.895494 14 C px
156 2.649288 6 C px 68 2.475372 3 N s
198 -2.433221 7 C dxx 174 2.382746 6 C dzz
Vector 295 Occ=0.000000D+00 E= 2.421122D+00
MO Center= 8.3D-01, -1.1D-01, 4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.869055 14 C s 242 4.562131 9 N s
403 -4.508446 14 C dxz 478 -3.552594 22 H s
271 3.022154 10 O s 171 -2.978093 6 C dxz
374 -2.954722 13 C dxz 468 2.902350 21 H s
377 2.882351 13 C dzz 39 -2.611421 2 O s
Vector 296 Occ=0.000000D+00 E= 2.425495D+00
MO Center= 4.2D-01, -5.7D-02, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.745947 9 N s 271 -4.493628 10 O s
203 2.890037 7 C dzz 169 -2.865635 6 C dxx
329 -2.569799 12 C s 39 -2.534529 2 O s
458 -2.423942 20 H s 390 -2.360799 14 C pz
438 -2.312225 18 H s 10 -2.259791 1 C s
Vector 297 Occ=0.000000D+00 E= 2.516278D+00
MO Center= 6.1D-01, 7.9D-02, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.725595 2 O s 388 5.278198 14 C px
345 -4.185867 12 C dxz 156 -4.162766 6 C px
271 -4.115105 10 O s 68 -3.642462 3 N s
468 -3.350484 21 H s 329 -3.055089 12 C s
229 -2.918230 8 C dxz 242 2.897216 9 N s
Vector 298 Occ=0.000000D+00 E= 2.540473D+00
MO Center= -8.5D-01, 7.9D-02, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.020332 13 C s 39 -7.636638 2 O s
329 -6.695445 12 C s 478 6.019463 22 H s
388 -5.965867 14 C px 403 5.817295 14 C dxz
377 -5.742743 13 C dzz 387 -5.244297 14 C s
401 4.354466 14 C dxx 468 -4.207425 21 H s
Vector 299 Occ=0.000000D+00 E= 2.541930D+00
MO Center= -2.6D+00, -1.1D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.903594 4 O s 72 6.022656 3 N s
68 -5.467147 3 N s 155 -5.045995 6 C s
126 4.821306 5 O s 69 3.586260 3 N px
98 2.627866 4 O px 99 -2.569399 4 O py
160 2.445020 6 C px 128 2.303045 5 O py
Vector 300 Occ=0.000000D+00 E= 2.585180D+00
MO Center= -1.5D+00, -3.6D-01, 6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.941911 5 O s 358 6.502108 13 C s
329 -4.690215 12 C s 387 -4.518960 14 C s
478 4.187359 22 H s 70 4.073996 3 N py
377 -3.694398 13 C dzz 39 -3.473314 2 O s
468 -3.462615 21 H s 388 -3.375558 14 C px
Vector 301 Occ=0.000000D+00 E= 2.600068D+00
MO Center= 5.6D-01, -2.7D-02, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 6.743684 14 C dxz 242 6.549156 9 N s
171 5.799493 6 C dxz 229 -5.605788 8 C dxz
438 -4.939811 18 H s 213 4.828278 8 C s
329 -4.673572 12 C s 198 -4.444589 7 C dxx
184 -4.248294 7 C s 174 3.956169 6 C dzz
Vector 302 Occ=0.000000D+00 E= 2.625207D+00
MO Center= -1.2D+00, 6.5D-01, -2.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 2.652207 16 H s 408 -2.266189 15 H s
12 -2.146117 1 C py 10 2.100001 1 C s
171 -1.934030 6 C dxz 155 -1.780137 6 C s
406 -1.771318 14 C dzz 158 -1.670676 6 C pz
403 -1.615586 14 C dxz 39 1.589153 2 O s
Vector 303 Occ=0.000000D+00 E= 2.632512D+00
MO Center= -1.5D+00, 2.8D-01, -9.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.765828 4 O s 403 -3.677127 14 C dxz
171 -3.315421 6 C dxz 158 -3.201687 6 C pz
39 3.165386 2 O s 70 -2.838360 3 N py
358 -2.620756 13 C s 406 -2.466876 14 C dzz
40 2.452025 2 O px 130 -2.262754 5 O s
Vector 304 Occ=0.000000D+00 E= 2.674595D+00
MO Center= 9.8D-01, 7.4D-02, 3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.322698 9 N s 184 -2.289798 7 C s
155 2.201479 6 C s 246 2.062524 9 N s
387 -1.985473 14 C s 438 -1.785786 18 H s
358 1.590072 13 C s 203 1.387341 7 C dzz
156 1.352215 6 C px 403 1.296013 14 C dxz
Vector 305 Occ=0.000000D+00 E= 2.706400D+00
MO Center= -2.2D+00, -3.4D-01, 7.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.586555 3 N s 388 -3.583910 14 C px
156 3.120987 6 C px 358 3.134068 13 C s
39 -3.067945 2 O s 126 2.712899 5 O s
69 2.640994 3 N px 97 2.503542 4 O s
130 -2.455841 5 O s 184 -2.433132 7 C s
Vector 306 Occ=0.000000D+00 E= 2.718145D+00
MO Center= 2.5D+00, -4.0D-01, 2.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.526313 11 O s 246 -4.652444 9 N s
275 -3.382240 10 O s 185 -2.753039 7 C px
216 2.764798 8 C pz 242 -2.624546 9 N s
72 2.414045 3 N s 458 -2.164616 20 H s
249 -1.979146 9 N pz 213 1.955152 8 C s
Vector 307 Occ=0.000000D+00 E= 2.776310D+00
MO Center= 2.3D+00, 3.6D-01, 8.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.879748 9 N s 275 -4.656833 10 O s
304 -3.638124 11 O s 184 -2.923427 7 C s
213 -2.742131 8 C s 300 2.698231 11 O s
448 1.951095 19 H s 158 1.924145 6 C pz
478 -1.864777 22 H s 214 -1.793522 8 C px
Vector 308 Occ=0.000000D+00 E= 2.857378D+00
MO Center= 8.6D-01, 2.5D-01, -9.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.271267 9 N s 387 -1.274474 14 C s
189 -0.993794 7 C px 327 0.984681 12 C py
329 -0.929030 12 C s 358 0.907648 13 C s
160 0.883223 6 C px 218 0.870197 8 C px
271 -0.774729 10 O s 356 0.751023 13 C py
Vector 309 Occ=0.000000D+00 E= 2.893450D+00
MO Center= -1.1D+00, 6.5D-01, -2.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.106342 7 C s 242 -4.828065 9 N s
428 4.606503 17 H s 216 3.110329 8 C pz
156 -2.917399 6 C px 11 2.843135 1 C px
187 -2.614484 7 C pz 213 -2.607266 8 C s
214 2.618307 8 C px 43 2.570484 2 O s
Vector 310 Occ=0.000000D+00 E= 2.940161D+00
MO Center= 3.2D-01, -3.5D-02, -3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.224711 3 N s 68 2.190457 3 N s
158 -2.078716 6 C pz 304 1.724276 11 O s
390 -1.616209 14 C pz 185 -1.588937 7 C px
387 -1.310158 14 C s 101 -1.275561 4 O s
300 -1.174190 11 O s 182 1.134049 7 C py
Vector 311 Occ=0.000000D+00 E= 2.968023D+00
MO Center= -3.0D-02, 4.4D-01, -1.7D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.593258 6 C s 39 4.405577 2 O s
388 3.780128 14 C px 428 3.723827 17 H s
390 3.570560 14 C pz 478 -3.353347 22 H s
43 3.024740 2 O s 358 -2.963879 13 C s
242 2.773856 9 N s 6 -2.707191 1 C s
Vector 312 Occ=0.000000D+00 E= 2.971097D+00
MO Center= -4.3D-01, 2.3D-01, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.885923 13 C s 388 -1.571204 14 C px
158 1.423153 6 C pz 39 -1.406394 2 O s
390 1.192563 14 C pz 97 1.176542 4 O s
242 -1.116030 9 N s 304 -1.098587 11 O s
385 -1.075651 14 C py 394 1.078593 14 C pz
Vector 313 Occ=0.000000D+00 E= 3.023982D+00
MO Center= 4.7D-01, 1.2D-02, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.808459 9 N s 387 3.531294 14 C s
390 3.185118 14 C pz 184 -2.847201 7 C s
329 -2.769067 12 C s 158 2.518609 6 C pz
214 -2.297024 8 C px 218 -2.229952 8 C px
246 -2.037176 9 N s 155 -2.026406 6 C s
Vector 314 Occ=0.000000D+00 E= 3.042410D+00
MO Center= 4.2D-01, -7.9D-02, -8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.432364 13 C s 184 5.066150 7 C s
329 -4.394614 12 C s 187 -4.104123 7 C pz
438 3.704016 18 H s 468 -3.412258 21 H s
330 3.341173 12 C px 39 -3.220489 2 O s
361 3.033105 13 C pz 68 -2.529607 3 N s
Vector 315 Occ=0.000000D+00 E= 3.062671D+00
MO Center= 1.2D-01, 5.4D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.099286 13 C s 329 -2.490745 12 C s
387 -2.422018 14 C s 10 -2.205643 1 C s
39 -2.075433 2 O s 275 1.744695 10 O s
242 1.632127 9 N s 388 -1.537754 14 C px
361 1.409840 13 C pz 438 1.398218 18 H s
Vector 316 Occ=0.000000D+00 E= 3.106374D+00
MO Center= -1.4D+00, 5.0D-01, -2.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.556165 14 C s 39 8.103115 2 O s
155 -7.613371 6 C s 184 6.264169 7 C s
156 -5.387100 6 C px 390 4.932418 14 C pz
358 -4.840622 13 C s 68 -4.355540 3 N s
388 4.140642 14 C px 43 -3.790531 2 O s
Vector 317 Occ=0.000000D+00 E= 3.136325D+00
MO Center= -3.6D-01, 2.3D-01, -9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.969987 3 N s 101 -2.977381 4 O s
275 2.603729 10 O s 130 -2.336330 5 O s
304 -2.176705 11 O s 160 1.938195 6 C px
387 1.918212 14 C s 43 -1.484314 2 O s
39 1.434958 2 O s 68 1.400514 3 N s
Vector 318 Occ=0.000000D+00 E= 3.144954D+00
MO Center= -2.9D-01, 3.2D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.711702 3 N s 408 1.569639 15 H s
242 1.441315 9 N s 130 -1.160960 5 O s
418 -1.110874 16 H s 12 1.071225 1 C py
39 1.059897 2 O s 213 -0.908657 8 C s
25 0.769046 1 C dxy 97 0.749196 4 O s
Vector 319 Occ=0.000000D+00 E= 3.167277D+00
MO Center= -4.7D-01, 4.2D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.995234 3 N s 101 -2.413136 4 O s
275 1.511476 10 O s 418 -1.377276 16 H s
160 1.326904 6 C px 246 -1.162582 9 N s
97 1.131244 4 O s 218 1.062680 8 C px
408 1.050924 15 H s 213 1.031302 8 C s
Vector 320 Occ=0.000000D+00 E= 3.188774D+00
MO Center= -9.3D-01, 6.1D-01, -2.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.290211 6 C s 184 4.206766 7 C s
39 4.104377 2 O s 387 3.414524 14 C s
408 3.353333 15 H s 14 3.317198 1 C s
418 3.047637 16 H s 156 -2.421138 6 C px
6 -2.118953 1 C s 68 -1.973808 3 N s
Vector 321 Occ=0.000000D+00 E= 3.194703D+00
MO Center= 2.4D-01, 2.6D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.324795 2 O s 184 2.279949 7 C s
246 -2.119140 9 N s 418 1.633996 16 H s
304 1.573976 11 O s 271 -1.403868 10 O s
156 -1.379466 6 C px 408 1.353153 15 H s
130 -1.300702 5 O s 218 -1.229188 8 C px
Vector 322 Occ=0.000000D+00 E= 3.244707D+00
MO Center= -3.5D-01, 2.9D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.790898 7 C s 10 -6.180284 1 C s
39 5.779114 2 O s 155 -5.739563 6 C s
329 5.481660 12 C s 214 4.844729 8 C px
358 -4.834512 13 C s 242 -4.648331 9 N s
213 -4.204137 8 C s 187 -4.065238 7 C pz
Vector 323 Occ=0.000000D+00 E= 3.257167D+00
MO Center= -9.7D-01, -6.4D-01, 8.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.667653 5 O s 72 8.979918 3 N s
126 8.870065 5 O s 275 3.567307 10 O s
160 3.345631 6 C px 271 -3.295267 10 O s
184 -3.237461 7 C s 74 -3.088913 3 N py
246 -3.034829 9 N s 39 -2.764860 2 O s
Vector 324 Occ=0.000000D+00 E= 3.279847D+00
MO Center= -1.9D+00, 9.6D-02, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.964372 4 O s 97 -9.849485 4 O s
130 -9.126163 5 O s 74 -6.673281 3 N py
126 5.924827 5 O s 75 4.213546 3 N pz
72 -3.794216 3 N s 73 3.155678 3 N px
114 2.421416 4 O dyy 116 2.371871 4 O dzz
Vector 325 Occ=0.000000D+00 E= 3.280630D+00
MO Center= 1.0D+00, 7.5D-02, 5.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.745688 9 N s 275 -6.425216 10 O s
271 5.669612 10 O s 97 3.967923 4 O s
184 -3.738670 7 C s 101 -3.703037 4 O s
213 3.605573 8 C s 72 3.575895 3 N s
155 3.202999 6 C s 187 3.065148 7 C pz
Vector 326 Occ=0.000000D+00 E= 3.297492D+00
MO Center= 1.0D+00, -1.7D-02, 6.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.537770 11 O s 304 -6.084236 11 O s
101 -4.562127 4 O s 97 3.482369 4 O s
275 3.497789 10 O s 184 3.449152 7 C s
271 -3.053709 10 O s 130 2.958636 5 O s
10 -2.606413 1 C s 74 2.599677 3 N py
Vector 327 Occ=0.000000D+00 E= 3.305694D+00
MO Center= 3.6D-01, 1.3D-01, -4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.456336 12 C s 101 4.298730 4 O s
72 -3.960471 3 N s 184 3.384599 7 C s
97 -3.158521 4 O s 242 -2.467856 9 N s
216 2.036992 8 C pz 160 -1.962453 6 C px
213 -1.813832 8 C s 214 1.774117 8 C px
Vector 328 Occ=0.000000D+00 E= 3.316345D+00
MO Center= 2.2D-01, 3.7D-02, -3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.578857 10 O s 271 -3.005730 10 O s
246 -2.799949 9 N s 329 2.796467 12 C s
184 2.758924 7 C s 130 2.474470 5 O s
387 2.226658 14 C s 358 -1.984624 13 C s
14 -1.662518 1 C s 126 -1.663122 5 O s
Vector 329 Occ=0.000000D+00 E= 3.327998D+00
MO Center= 8.5D-01, 1.5D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.313322 9 N s 275 -4.745049 10 O s
155 -4.305637 6 C s 184 4.241193 7 C s
271 4.240483 10 O s 213 -4.049337 8 C s
156 -3.179181 6 C px 304 -2.651283 11 O s
358 -2.483299 13 C s 300 2.306951 11 O s
Vector 330 Occ=0.000000D+00 E= 3.337634D+00
MO Center= 3.9D-01, 1.1D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.546358 11 O s 158 -4.173201 6 C pz
304 -4.042553 11 O s 387 -3.766509 14 C s
390 -2.900935 14 C pz 216 2.737157 8 C pz
185 -2.591337 7 C px 332 2.213526 12 C pz
155 2.085182 6 C s 246 1.999285 9 N s
Vector 331 Occ=0.000000D+00 E= 3.357079D+00
MO Center= 2.4D-01, 2.0D-01, -8.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.008511 9 N s 184 2.847936 7 C s
300 2.666178 11 O s 304 -2.277635 11 O s
214 2.057905 8 C px 387 -1.696368 14 C s
390 -1.403185 14 C pz 187 -1.306238 7 C pz
171 -1.279019 6 C dxz 126 -1.246495 5 O s
Vector 332 Occ=0.000000D+00 E= 3.370675D+00
MO Center= 1.6D-01, 1.6D-01, -8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455096 2 O s 246 3.933262 9 N s
242 3.371936 9 N s 10 -3.039192 1 C s
361 -2.261022 13 C pz 214 -2.246416 8 C px
184 -2.028829 7 C s 187 1.968068 7 C pz
43 1.851106 2 O s 408 1.847390 15 H s
Vector 333 Occ=0.000000D+00 E= 3.381997D+00
MO Center= 4.5D-01, 1.3D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.854797 6 C s 184 3.867113 7 C s
358 -3.003473 13 C s 213 -2.733730 8 C s
329 -2.255067 12 C s 468 2.124112 21 H s
242 -2.103458 9 N s 390 -2.043984 14 C pz
158 -1.920293 6 C pz 214 1.869497 8 C px
Vector 334 Occ=0.000000D+00 E= 3.391863D+00
MO Center= -5.5D-02, 1.3D-01, -6.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.655402 6 C s 184 4.597089 7 C s
358 -4.378217 13 C s 390 -2.527529 14 C pz
10 -2.404411 1 C s 72 -2.236289 3 N s
329 -2.110152 12 C s 403 2.056390 14 C dxz
158 -1.791450 6 C pz 468 1.693420 21 H s
Vector 335 Occ=0.000000D+00 E= 3.411189D+00
MO Center= 1.6D-01, 1.3D-01, -6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.485840 13 C s 184 -6.207945 7 C s
388 -4.035478 14 C px 361 3.349289 13 C pz
329 -3.253882 12 C s 39 -3.083593 2 O s
246 2.580508 9 N s 155 2.484720 6 C s
330 2.397026 12 C px 156 2.082975 6 C px
Vector 336 Occ=0.000000D+00 E= 3.425395D+00
MO Center= 4.6D-01, 1.4D-01, -5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.153122 6 C s 246 4.661501 9 N s
271 3.948871 10 O s 358 3.916604 13 C s
184 -3.635336 7 C s 39 -3.020631 2 O s
213 -2.931174 8 C s 275 -2.703295 10 O s
329 -2.706672 12 C s 156 2.543503 6 C px
Vector 337 Occ=0.000000D+00 E= 3.435376D+00
MO Center= -3.5D-01, 1.7D-01, -9.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.460609 3 N s 39 4.203815 2 O s
213 3.233240 8 C s 387 -2.781814 14 C s
329 2.606598 12 C s 158 -2.581331 6 C pz
130 -2.400278 5 O s 185 -2.377765 7 C px
10 -2.121090 1 C s 126 2.111374 5 O s
Vector 338 Occ=0.000000D+00 E= 3.453670D+00
MO Center= -1.4D-01, 2.3D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.921389 12 C s 10 3.274884 1 C s
387 -3.106552 14 C s 155 -2.985240 6 C s
216 2.481036 8 C pz 185 -2.018719 7 C px
271 1.868947 10 O s 130 -1.643735 5 O s
42 1.634219 2 O pz 300 -1.485262 11 O s
Vector 339 Occ=0.000000D+00 E= 3.488573D+00
MO Center= 2.7D-01, 7.6D-02, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.173240 13 C s 155 3.822696 6 C s
187 3.814967 7 C pz 10 3.139404 1 C s
361 -2.799048 13 C pz 304 -2.587945 11 O s
330 -2.553731 12 C px 156 2.520615 6 C px
388 2.255916 14 C px 191 2.151372 7 C pz
Vector 340 Occ=0.000000D+00 E= 3.498089D+00
MO Center= 4.3D-01, 1.3D-01, -6.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.018905 6 C s 39 -3.158794 2 O s
387 -3.142777 14 C s 156 3.058862 6 C px
390 -2.744823 14 C pz 187 2.241255 7 C pz
330 -1.899474 12 C px 184 -1.823355 7 C s
10 1.733447 1 C s 68 1.640554 3 N s
Vector 341 Occ=0.000000D+00 E= 3.513106D+00
MO Center= 2.3D-01, 2.0D-01, -8.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.997901 14 C s 213 4.923880 8 C s
184 -4.092402 7 C s 358 3.918872 13 C s
10 -3.895481 1 C s 388 -3.795650 14 C px
155 3.752448 6 C s 156 2.854133 6 C px
246 -2.534656 9 N s 361 2.527459 13 C pz
Vector 342 Occ=0.000000D+00 E= 3.543425D+00
MO Center= -1.4D-01, 3.9D-01, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.887892 2 O s 10 3.660776 1 C s
358 -3.349139 13 C s 387 2.874103 14 C s
156 -2.732019 6 C px 388 2.720531 14 C px
213 -2.367481 8 C s 403 2.036168 14 C dxz
329 1.982844 12 C s 418 1.855307 16 H s
Vector 343 Occ=0.000000D+00 E= 3.553255D+00
MO Center= -6.5D-01, 3.5D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.236094 2 O s 329 8.831724 12 C s
213 -8.022766 8 C s 358 -7.766089 13 C s
388 6.283626 14 C px 387 5.955200 14 C s
361 -4.990158 13 C pz 155 -4.894303 6 C s
156 -4.200483 6 C px 184 4.036194 7 C s
Vector 344 Occ=0.000000D+00 E= 3.566379D+00
MO Center= -8.4D-01, 3.9D-01, -1.8D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -8.696234 14 C s 358 8.496662 13 C s
329 -7.983878 12 C s 213 7.537528 8 C s
184 -5.135516 7 C s 330 4.372950 12 C px
214 -3.863809 8 C px 155 3.704035 6 C s
187 3.299934 7 C pz 361 2.695879 13 C pz
Vector 345 Occ=0.000000D+00 E= 3.573002D+00
MO Center= -8.1D-01, 4.9D-01, -1.9D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.795954 14 C s 358 -8.304413 13 C s
329 7.742199 12 C s 213 -6.672487 8 C s
184 4.617479 7 C s 155 -4.211340 6 C s
330 -3.968062 12 C px 214 3.175917 8 C px
187 -2.978160 7 C pz 361 -2.954497 13 C pz
Vector 346 Occ=0.000000D+00 E= 3.591160D+00
MO Center= 3.3D-01, 2.1D-01, -9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.680764 13 C s 387 -3.990174 14 C s
329 -3.599788 12 C s 213 2.981712 8 C s
388 -2.954179 14 C px 72 2.854740 3 N s
184 -2.140383 7 C s 156 2.002816 6 C px
361 1.795819 13 C pz 155 1.670738 6 C s
Vector 347 Occ=0.000000D+00 E= 3.614144D+00
MO Center= 5.2D-01, 1.0D-02, -2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.690450 9 N s 271 -2.665552 10 O s
329 -2.245508 12 C s 126 -1.880421 5 O s
358 1.791585 13 C s 275 1.718521 10 O s
214 -1.479948 8 C px 70 -1.451273 3 N py
187 1.272902 7 C pz 97 1.243869 4 O s
Vector 348 Occ=0.000000D+00 E= 3.628716D+00
MO Center= 1.8D-01, 3.5D-02, -3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.022080 8 C s 184 -13.511167 7 C s
329 -12.746180 12 C s 155 12.550142 6 C s
358 9.933288 13 C s 387 -9.925697 14 C s
187 6.289688 7 C pz 330 5.142532 12 C px
156 5.090689 6 C px 361 4.753175 13 C pz
Vector 349 Occ=0.000000D+00 E= 3.640208D+00
MO Center= 4.7D-01, 3.5D-02, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.601149 8 C s 329 -6.051399 12 C s
387 -5.063958 14 C s 155 4.146397 6 C s
358 3.830499 13 C s 184 -3.548477 7 C s
242 -2.724005 9 N s 361 2.237030 13 C pz
158 -1.963162 6 C pz 180 1.909574 7 C s
Vector 350 Occ=0.000000D+00 E= 3.659232D+00
MO Center= -2.3D-01, 2.3D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.519964 2 O s 358 -2.760190 13 C s
155 2.498983 6 C s 10 -2.485267 1 C s
388 2.120203 14 C px 14 -1.920470 1 C s
390 -1.819908 14 C pz 158 -1.740436 6 C pz
40 1.603371 2 O px 428 -1.505297 17 H s
Vector 351 Occ=0.000000D+00 E= 3.673447D+00
MO Center= -3.7D-01, 2.6D-01, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.632016 2 O s 358 -6.832247 13 C s
388 5.366373 14 C px 329 4.238280 12 C s
387 3.331187 14 C s 10 -2.716781 1 C s
40 2.494502 2 O px 184 2.163476 7 C s
383 -2.046465 14 C s 406 -2.039412 14 C dzz
Vector 352 Occ=0.000000D+00 E= 3.685756D+00
MO Center= -5.8D-03, 1.5D-01, -8.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -9.658028 14 C s 155 9.246725 6 C s
358 3.889534 13 C s 10 -3.137748 1 C s
213 -2.970954 8 C s 359 -2.625597 13 C px
388 -2.431904 14 C px 390 -2.307195 14 C pz
158 -2.078531 6 C pz 156 1.976646 6 C px
Vector 353 Occ=0.000000D+00 E= 3.724447D+00
MO Center= 3.0D-01, 7.4D-03, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.421936 14 C s 213 -6.656180 8 C s
329 6.175863 12 C s 358 -5.549001 13 C s
155 -4.810879 6 C s 184 3.330060 7 C s
158 3.159744 6 C pz 187 -2.524474 7 C pz
216 2.383210 8 C pz 214 2.311547 8 C px
Vector 354 Occ=0.000000D+00 E= 3.745598D+00
MO Center= 2.9D-01, 2.4D-01, -9.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.646612 6 C s 213 7.845188 8 C s
387 -7.787108 14 C s 184 -7.211281 7 C s
329 -7.034976 12 C s 358 4.258729 13 C s
332 -4.160925 12 C pz 214 -3.698309 8 C px
390 -3.649422 14 C pz 354 -3.568667 13 C s
Vector 355 Occ=0.000000D+00 E= 3.774491D+00
MO Center= -4.2D-01, 1.7D-01, -9.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.667983 14 C s 329 7.523416 12 C s
155 -7.053792 6 C s 358 -7.042890 13 C s
213 -4.965679 8 C s 361 -3.935292 13 C pz
216 3.724552 8 C pz 184 3.227001 7 C s
388 3.103897 14 C px 156 -2.915922 6 C px
Vector 356 Occ=0.000000D+00 E= 3.781671D+00
MO Center= 1.0D-01, 3.4D-02, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.650321 7 C s 155 -5.703766 6 C s
387 4.773711 14 C s 213 -3.915523 8 C s
358 -3.884183 13 C s 39 3.818503 2 O s
478 -3.640934 22 H s 156 -3.457090 6 C px
383 -3.273069 14 C s 354 3.141770 13 C s
Vector 357 Occ=0.000000D+00 E= 3.801194D+00
MO Center= 4.1D-02, 6.3D-02, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.030386 3 N s 173 1.694945 6 C dyz
184 -1.693815 7 C s 199 1.541673 7 C dxy
358 1.478077 13 C s 242 1.220084 9 N s
405 1.220281 14 C dyz 160 1.162491 6 C px
97 1.148002 4 O s 329 -1.092160 12 C s
Vector 358 Occ=0.000000D+00 E= 3.813206D+00
MO Center= 1.0D+00, 5.5D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.924124 8 C px 185 1.583145 7 C px
242 -1.587726 9 N s 39 -1.536954 2 O s
10 1.479062 1 C s 468 -1.458944 21 H s
189 1.408019 7 C px 329 1.336182 12 C s
345 -1.282687 12 C dxz 218 -1.266310 8 C px
Vector 359 Occ=0.000000D+00 E= 3.827104D+00
MO Center= -4.1D-01, 5.0D-01, -2.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -1.496460 21 H s 10 1.390749 1 C s
374 1.332756 13 C dxz 185 1.324268 7 C px
158 1.273006 6 C pz 345 -1.255493 12 C dxz
39 -1.222341 2 O s 403 1.181317 14 C dxz
14 1.146153 1 C s 171 1.099546 6 C dxz
Vector 360 Occ=0.000000D+00 E= 3.834792D+00
MO Center= 1.0D+00, 3.5D-01, -1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.726431 7 C s 155 -4.121802 6 C s
213 -3.603219 8 C s 214 3.485769 8 C px
72 2.924264 3 N s 348 -2.073558 12 C dzz
160 1.819331 6 C px 158 -1.771452 6 C pz
359 1.753936 13 C px 387 1.662259 14 C s
Vector 361 Occ=0.000000D+00 E= 3.881265D+00
MO Center= 8.4D-01, 1.7D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.614566 6 C s 184 -2.808055 7 C s
374 -2.461640 13 C dxz 359 -2.073865 13 C px
345 1.913050 12 C dxz 401 -1.849591 14 C dxx
365 1.816631 13 C pz 394 -1.697358 14 C pz
72 -1.659555 3 N s 438 1.649514 18 H s
Vector 362 Occ=0.000000D+00 E= 3.896250D+00
MO Center= 1.6D+00, -4.3D-01, 1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 3.320015 8 C px 39 -2.744484 2 O s
185 2.755496 7 C px 332 -2.297589 12 C pz
388 -2.008573 14 C px 184 1.932244 7 C s
200 -1.869217 7 C dxz 232 1.753586 8 C dzz
216 -1.744850 8 C pz 10 1.655013 1 C s
Vector 363 Occ=0.000000D+00 E= 3.919763D+00
MO Center= -1.6D-01, 2.5D-01, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 3.981153 14 C dxz 468 -3.302120 21 H s
387 -2.999817 14 C s 343 2.971117 12 C dxx
388 -2.975190 14 C px 10 2.898039 1 C s
39 -2.585788 2 O s 213 -2.587757 8 C s
359 -2.553924 13 C px 377 -2.344712 13 C dzz
Vector 364 Occ=0.000000D+00 E= 3.946610D+00
MO Center= -1.0D+00, 8.0D-01, -3.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.496748 14 C s 155 -1.929416 6 C s
184 1.315513 7 C s 358 -1.291585 13 C s
213 -1.156501 8 C s 101 1.131332 4 O s
72 -1.100874 3 N s 390 1.057826 14 C pz
156 -0.953890 6 C px 158 0.944645 6 C pz
Vector 365 Occ=0.000000D+00 E= 3.967163D+00
MO Center= 1.5D-02, 2.1D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.943457 6 C s 387 -14.924493 14 C s
184 -14.662255 7 C s 213 14.020278 8 C s
329 -12.458271 12 C s 358 11.620863 13 C s
187 5.773453 7 C pz 156 5.422996 6 C px
214 -5.326298 8 C px 390 -5.342356 14 C pz
Vector 366 Occ=0.000000D+00 E= 3.982844D+00
MO Center= 9.4D-01, -2.8D-01, 7.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -7.168850 14 C s 213 6.926092 8 C s
358 6.574279 13 C s 184 -6.387254 7 C s
155 6.136589 6 C s 329 -4.037633 12 C s
330 2.532680 12 C px 246 -2.392095 9 N s
187 2.200122 7 C pz 383 2.060240 14 C s
Vector 367 Occ=0.000000D+00 E= 4.002472D+00
MO Center= 3.3D-01, 2.5D-01, -7.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.154204 6 C s 387 -4.478247 14 C s
184 -4.004817 7 C s 358 3.878798 13 C s
213 3.412107 8 C s 329 -2.530031 12 C s
304 2.261906 11 O s 330 2.047719 12 C px
214 -1.904910 8 C px 403 -1.794182 14 C dxz
Vector 368 Occ=0.000000D+00 E= 4.008169D+00
MO Center= 1.0D+00, 1.1D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.967922 8 C s 184 2.947568 7 C s
358 -2.863234 13 C s 329 2.830656 12 C s
155 -1.909675 6 C s 387 1.885112 14 C s
187 -1.331159 7 C pz 174 1.138790 6 C dzz
271 1.104926 10 O s 330 -1.015129 12 C px
Vector 369 Occ=0.000000D+00 E= 4.027045D+00
MO Center= 1.0D+00, 4.9D-01, -1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.067611 11 O s 358 1.071285 13 C s
216 0.922202 8 C pz 10 0.897219 1 C s
275 -0.871215 10 O s 390 -0.852413 14 C pz
332 0.815278 12 C pz 331 -0.752794 12 C py
359 0.749303 13 C px 472 -0.729466 21 H py
Vector 370 Occ=0.000000D+00 E= 4.043599D+00
MO Center= 4.3D-01, -9.5D-02, 7.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.806272 7 C s 213 -3.164963 8 C s
155 -3.092999 6 C s 329 2.726871 12 C s
158 -2.258614 6 C pz 216 2.115726 8 C pz
332 2.123393 12 C pz 358 -2.086628 13 C s
304 2.015254 11 O s 359 1.950958 13 C px
Vector 371 Occ=0.000000D+00 E= 4.072662D+00
MO Center= 1.2D+00, 3.8D-02, 7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -2.749519 21 H s 343 2.647173 12 C dxx
227 -2.083173 8 C dxx 246 -1.725151 9 N s
325 1.717119 12 C s 10 -1.604874 1 C s
406 1.584137 14 C dzz 189 1.534570 7 C px
200 -1.443929 7 C dxz 218 -1.408222 8 C px
Vector 372 Occ=0.000000D+00 E= 4.076404D+00
MO Center= 7.7D-01, 1.7D-01, -4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.935456 8 C s 358 8.331864 13 C s
387 -8.351894 14 C s 155 7.904837 6 C s
329 -6.262181 12 C s 184 -6.195240 7 C s
229 4.662648 8 C dxz 242 -3.839183 9 N s
246 -3.689368 9 N s 438 3.489099 18 H s
Vector 373 Occ=0.000000D+00 E= 4.092018D+00
MO Center= 4.4D-03, 1.6D-01, -6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.892021 14 C s 158 3.205120 6 C pz
184 -3.081092 7 C s 329 -2.713320 12 C s
383 -2.690695 14 C s 358 2.483237 13 C s
185 2.393692 7 C px 438 -2.378931 18 H s
401 -2.340357 14 C dxx 242 -2.287816 9 N s
Vector 374 Occ=0.000000D+00 E= 4.118995D+00
MO Center= -1.8D-01, 5.8D-01, -1.8D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.487895 14 C s 155 -4.617641 6 C s
184 3.754368 7 C s 158 3.047106 6 C pz
390 2.553372 14 C pz 185 2.354186 7 C px
171 2.044968 6 C dxz 214 2.039519 8 C px
358 -1.796659 13 C s 180 -1.587946 7 C s
Vector 375 Occ=0.000000D+00 E= 4.135519D+00
MO Center= -2.9D-01, 2.9D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.009490 7 C s 358 -2.554725 13 C s
377 2.552444 13 C dzz 246 -2.367916 9 N s
203 -2.247216 7 C dzz 478 -2.222824 22 H s
438 2.147058 18 H s 39 -2.088165 2 O s
180 -2.006699 7 C s 354 1.844118 13 C s
Vector 376 Occ=0.000000D+00 E= 4.138302D+00
MO Center= 1.3D+00, 2.1D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.964921 14 C s 329 4.521123 12 C s
155 -4.125079 6 C s 158 4.062385 6 C pz
468 3.406316 21 H s 185 3.171475 7 C px
343 -3.064379 12 C dxx 213 -2.945382 8 C s
358 -2.827000 13 C s 171 2.684008 6 C dxz
Vector 377 Occ=0.000000D+00 E= 4.151459D+00
MO Center= -9.6D-01, 7.5D-01, -3.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.411046 7 C s 329 -1.855082 12 C s
72 -1.492641 3 N s 246 1.247428 9 N s
468 -1.218562 21 H s 216 -1.120901 8 C pz
325 1.106955 12 C s 242 0.991056 9 N s
343 0.874391 12 C dxx 478 -0.865320 22 H s
Vector 378 Occ=0.000000D+00 E= 4.162488D+00
MO Center= 1.2D+00, 1.5D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.540846 12 C s 216 3.268883 8 C pz
246 -3.239388 9 N s 468 3.141340 21 H s
387 3.051654 14 C s 184 -2.880460 7 C s
325 -2.755492 12 C s 343 -2.512637 12 C dxx
155 -1.882272 6 C s 39 -1.825384 2 O s
Vector 379 Occ=0.000000D+00 E= 4.194778D+00
MO Center= 1.0D+00, 3.1D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.897058 13 C s 39 -4.286818 2 O s
388 -3.318796 14 C px 438 2.811840 18 H s
478 2.648299 22 H s 329 -2.393547 12 C s
361 2.102029 13 C pz 203 -2.076725 7 C dzz
304 -1.862470 11 O s 330 1.806898 12 C px
Vector 380 Occ=0.000000D+00 E= 4.207300D+00
MO Center= 1.2D+00, 4.5D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.359291 7 C s 213 -7.377669 8 C s
329 6.813059 12 C s 155 -5.335258 6 C s
180 -4.120848 7 C s 387 3.507370 14 C s
209 3.255509 8 C s 203 -3.006788 7 C dzz
325 -3.014026 12 C s 358 -2.866930 13 C s
Vector 381 Occ=0.000000D+00 E= 4.222217D+00
MO Center= 1.3D+00, 5.4D-01, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.487902 13 C s 329 -6.637041 12 C s
213 5.283891 8 C s 478 4.191649 22 H s
377 -3.970332 13 C dzz 354 -3.573601 13 C s
325 2.873616 12 C s 343 2.702232 12 C dxx
468 -2.286310 21 H s 10 -2.235256 1 C s
Vector 382 Occ=0.000000D+00 E= 4.242082D+00
MO Center= -5.2D-01, 4.2D-01, -1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.827694 1 C s 155 -4.303853 6 C s
39 -3.596039 2 O s 387 2.856882 14 C s
358 2.814878 13 C s 43 -2.702987 2 O s
213 2.453521 8 C s 329 -2.038856 12 C s
388 -2.023461 14 C px 209 -1.867522 8 C s
Vector 383 Occ=0.000000D+00 E= 4.279130D+00
MO Center= 1.5D+00, -1.8D-01, 9.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -8.002692 13 C s 329 7.758144 12 C s
354 4.209194 13 C s 325 -3.335283 12 C s
155 -3.176532 6 C s 383 -3.142350 14 C s
372 3.051109 13 C dxx 387 3.021659 14 C s
377 2.737421 13 C dzz 184 2.664567 7 C s
Vector 384 Occ=0.000000D+00 E= 4.299294D+00
MO Center= 7.9D-01, -5.1D-02, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.730382 7 C s 213 -3.555634 8 C s
155 -3.135995 6 C s 216 -3.123541 8 C pz
329 -2.903118 12 C s 358 2.520631 13 C s
10 -2.395877 1 C s 185 2.308133 7 C px
214 2.204112 8 C px 229 2.168344 8 C dxz
Vector 385 Occ=0.000000D+00 E= 4.311490D+00
MO Center= 3.9D-01, 1.7D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.609088 8 C s 329 -4.422552 12 C s
155 -3.904446 6 C s 387 3.584913 14 C s
10 -3.219505 1 C s 372 2.845483 13 C dxx
151 2.610593 6 C s 383 -2.546614 14 C s
354 2.304917 13 C s 169 2.184817 6 C dxx
Vector 386 Occ=0.000000D+00 E= 4.351842D+00
MO Center= 8.4D-01, 1.9D-01, -7.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 4.994358 13 C px 329 -4.302430 12 C s
478 4.058552 22 H s 155 3.512152 6 C s
332 3.214852 12 C pz 358 3.073137 13 C s
361 2.985634 13 C pz 330 2.790738 12 C px
387 2.719992 14 C s 390 -2.606503 14 C pz
Vector 387 Occ=0.000000D+00 E= 4.365139D+00
MO Center= -1.0D-01, 1.2D-02, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.074020 13 C s 387 -4.447318 14 C s
185 -4.277456 7 C px 332 4.238457 12 C pz
359 4.256868 13 C px 330 3.642052 12 C px
214 -3.607492 8 C px 216 3.529875 8 C pz
390 -3.432606 14 C pz 478 -3.355858 22 H s
Vector 388 Occ=0.000000D+00 E= 4.471350D+00
MO Center= 2.6D-01, 1.3D-01, -6.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.796782 8 C s 229 5.179966 8 C dxz
185 -4.783296 7 C px 214 -4.259440 8 C px
158 -3.850858 6 C pz 330 3.186018 12 C px
184 -3.132244 7 C s 359 2.958717 13 C px
198 2.922775 7 C dxx 325 2.800908 12 C s
Vector 389 Occ=0.000000D+00 E= 4.495461D+00
MO Center= -1.4D+00, 2.2D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.090129 1 C s 358 3.398528 13 C s
403 -3.265869 14 C dxz 387 -3.004534 14 C s
43 -2.385953 2 O s 155 -2.246419 6 C s
185 -2.225951 7 C px 6 -2.196494 1 C s
14 -2.171591 1 C s 216 1.879017 8 C pz
Vector 390 Occ=0.000000D+00 E= 4.505578D+00
MO Center= 2.3D+00, -1.4D-01, 6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -3.646518 11 O s 242 3.505061 9 N s
213 -3.172838 8 C s 229 -3.177951 8 C dxz
271 3.068605 10 O s 345 -3.021489 12 C dxz
332 2.771567 12 C pz 214 -2.111906 8 C px
448 -1.656370 19 H s 359 1.610701 13 C px
Vector 391 Occ=0.000000D+00 E= 4.540153D+00
MO Center= -1.0D+00, 8.4D-02, -6.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 7.085729 6 C pz 185 7.034547 7 C px
390 5.939916 14 C pz 359 -5.777047 13 C px
216 -5.171961 8 C pz 332 -5.119587 12 C pz
388 -5.078607 14 C px 214 4.409969 8 C px
10 4.080343 1 C s 156 3.154692 6 C px
Vector 392 Occ=0.000000D+00 E= 4.626582D+00
MO Center= -1.7D-01, 1.7D-01, -8.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.586539 14 C s 403 7.647962 14 C dxz
171 7.033887 6 C dxz 155 -6.235283 6 C s
229 -6.081039 8 C dxz 198 -5.891498 7 C dxx
372 5.892548 13 C dxx 213 -5.655388 8 C s
354 5.239346 13 C s 325 -4.937567 12 C s
Vector 393 Occ=0.000000D+00 E= 4.705553D+00
MO Center= 5.4D-01, 2.2D-02, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 4.917785 21 H s 438 -4.051049 18 H s
184 3.469140 7 C s 345 3.403836 12 C dxz
343 -3.172325 12 C dxx 203 2.664184 7 C dzz
202 -2.237443 7 C dyz 329 -2.239952 12 C s
358 -2.174476 13 C s 474 -1.942382 21 H px
Vector 394 Occ=0.000000D+00 E= 4.776354D+00
MO Center= -1.4D+00, -1.7D-01, 1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.504134 3 N s 358 3.116151 13 C s
478 -3.124407 22 H s 184 -2.423212 7 C s
377 2.211440 13 C dzz 169 -1.905691 6 C dxx
345 1.841325 12 C dxz 376 -1.799224 13 C dyz
374 -1.690541 13 C dxz 403 -1.657277 14 C dxz
Vector 395 Occ=0.000000D+00 E= 4.808329D+00
MO Center= 4.4D-01, -1.6D-01, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.525262 7 C s 358 -6.191773 13 C s
329 4.758869 12 C s 155 -4.526745 6 C s
214 3.942136 8 C px 438 -3.919754 18 H s
388 3.821204 14 C px 156 -3.678720 6 C px
229 -3.517839 8 C dxz 203 3.381749 7 C dzz
Vector 396 Occ=0.000000D+00 E= 4.880884D+00
MO Center= -7.4D-01, -6.8D-02, -3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.306135 14 C s 68 -3.913930 3 N s
184 2.675545 7 C s 213 -2.674441 8 C s
478 -2.393627 22 H s 377 2.165608 13 C dzz
156 -2.058703 6 C px 358 -1.973089 13 C s
383 -1.927870 14 C s 468 1.889998 21 H s
Vector 397 Occ=0.000000D+00 E= 4.925960D+00
MO Center= 4.3D-01, -3.0D-01, 8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.392858 7 C s 213 -3.201666 8 C s
185 2.243170 7 C px 358 -2.050103 13 C s
156 -1.906956 6 C px 68 -1.810078 3 N s
246 1.741995 9 N s 388 1.719593 14 C px
387 1.704344 14 C s 158 1.680063 6 C pz
Vector 398 Occ=0.000000D+00 E= 4.940655D+00
MO Center= -1.9D+00, -3.3D-01, 6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.087519 7 C s 158 -4.495611 6 C pz
387 -3.876167 14 C s 156 -2.675986 6 C px
388 2.563192 14 C px 185 -2.345035 7 C px
358 -2.179009 13 C s 390 -2.152831 14 C pz
187 -1.983801 7 C pz 213 -1.935809 8 C s
Vector 399 Occ=0.000000D+00 E= 4.976066D+00
MO Center= 2.2D-01, -6.2D-02, -6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -3.463684 8 C dxz 171 3.436030 6 C dxz
329 3.265946 12 C s 403 2.980960 14 C dxz
184 2.804714 7 C s 372 2.608316 13 C dxx
198 -2.563441 7 C dxx 387 2.421357 14 C s
345 -2.326513 12 C dxz 383 -2.309412 14 C s
Vector 400 Occ=0.000000D+00 E= 5.028464D+00
MO Center= -1.3D+00, 8.8D-01, -3.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.378203 1 C py 19 1.213937 1 C dxy
408 0.873901 15 H s 418 -0.856251 16 H s
422 0.805474 16 H py 22 -0.664582 1 C dyz
412 0.616760 15 H py 419 0.568728 16 H s
409 -0.560421 15 H s 413 0.474331 15 H pz
Vector 401 Occ=0.000000D+00 E= 5.040183D+00
MO Center= -2.2D+00, -2.3D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.165773 4 O s 130 -1.882159 5 O s
74 -1.552836 3 N py 83 -1.223949 3 N dxy
75 1.191222 3 N pz 387 1.085355 14 C s
246 1.047277 9 N s 219 -0.842314 8 C py
86 0.770142 3 N dyz 171 0.757625 6 C dxz
Vector 402 Occ=0.000000D+00 E= 5.068998D+00
MO Center= 2.2D+00, -3.7D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.835839 9 N s 155 2.268808 6 C s
184 -2.278163 7 C s 358 2.258801 13 C s
229 1.889895 8 C dxz 329 -1.629415 12 C s
388 -1.617023 14 C px 156 1.571640 6 C px
387 -1.535876 14 C s 304 -1.489520 11 O s
Vector 403 Occ=0.000000D+00 E= 5.090942D+00
MO Center= -2.0D+00, 1.3D-01, -6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.948492 5 O s 161 -1.737339 6 C py
75 -1.656684 3 N pz 184 1.611643 7 C s
101 -1.513434 4 O s 74 1.410663 3 N py
393 1.396252 14 C py 158 -1.121292 6 C pz
37 -1.012700 2 O py 155 -0.930164 6 C s
Vector 404 Occ=0.000000D+00 E= 5.101636D+00
MO Center= -1.5D+00, 7.4D-01, -2.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 1.631740 14 C px 359 1.573721 13 C px
7 -1.417214 1 C px 39 1.287330 2 O s
428 -1.172428 17 H s 15 1.142001 1 C px
332 1.069263 12 C pz 158 -1.014818 6 C pz
185 -0.951512 7 C px 216 0.927084 8 C pz
Vector 405 Occ=0.000000D+00 E= 5.111038D+00
MO Center= -1.2D+00, -7.1D-01, 7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -2.730071 14 C s 213 2.655705 8 C s
358 2.463197 13 C s 160 -2.271048 6 C px
72 -2.148265 3 N s 155 1.883944 6 C s
184 -1.634533 7 C s 388 -1.546903 14 C px
392 1.550631 14 C px 246 -1.470703 9 N s
Vector 406 Occ=0.000000D+00 E= 5.120511D+00
MO Center= -3.0D-01, -2.2D-01, 5.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.307138 3 N s 358 1.813262 13 C s
160 1.769132 6 C px 158 1.640584 6 C pz
68 -1.583377 3 N s 14 -1.305620 1 C s
394 -1.278935 14 C pz 101 -1.203303 4 O s
334 1.179623 12 C px 185 1.150526 7 C px
Vector 407 Occ=0.000000D+00 E= 5.137707D+00
MO Center= -1.9D+00, 2.0D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.974242 3 N s 130 -1.559084 5 O s
160 1.554412 6 C px 171 -1.371453 6 C dxz
68 -1.329191 3 N s 10 -1.248365 1 C s
14 -1.202764 1 C s 156 -1.194174 6 C px
403 -1.115008 14 C dxz 198 0.971992 7 C dxx
Vector 408 Occ=0.000000D+00 E= 5.150239D+00
MO Center= 1.9D+00, -2.2D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 -1.227096 18 H s 214 -1.217349 8 C px
183 1.186641 7 C pz 216 1.130463 8 C pz
101 1.062534 4 O s 185 -0.996334 7 C px
300 0.872347 11 O s 212 0.863627 8 C pz
198 -0.845297 7 C dxx 210 -0.806834 8 C px
Vector 409 Occ=0.000000D+00 E= 5.170406D+00
MO Center= -5.4D-01, -2.0D-01, 3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 3.430474 6 C px 171 2.858973 6 C dxz
184 -2.742232 7 C s 72 -2.597099 3 N s
358 2.386219 13 C s 438 -2.273320 18 H s
68 2.216678 3 N s 388 -1.899173 14 C px
69 1.827070 3 N px 39 -1.750737 2 O s
Vector 410 Occ=0.000000D+00 E= 5.197776D+00
MO Center= 6.0D-02, -8.8D-02, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.871468 3 N s 72 -2.650518 3 N s
214 2.551383 8 C px 184 1.783896 7 C s
242 -1.607697 9 N s 158 -1.582190 6 C pz
330 -1.526418 12 C px 169 -1.464458 6 C dxx
130 1.452317 5 O s 329 1.420957 12 C s
Vector 411 Occ=0.000000D+00 E= 5.238710D+00
MO Center= 2.3D+00, -4.0D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.220272 13 C s 271 2.122858 10 O s
329 1.993722 12 C s 184 1.815611 7 C s
242 -1.748731 9 N s 257 -1.657500 9 N dxy
189 1.613154 7 C px 304 1.434232 11 O s
160 -1.422145 6 C px 300 -1.396656 11 O s
Vector 412 Occ=0.000000D+00 E= 5.248999D+00
MO Center= 2.4D+00, -4.1D-01, 1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -2.149938 8 C dxz 184 2.024437 7 C s
275 1.624599 10 O s 155 -1.498550 6 C s
343 1.472459 12 C dxx 300 1.451645 11 O s
468 -1.368874 21 H s 214 1.240757 8 C px
438 -1.197006 18 H s 203 1.157737 7 C dzz
Vector 413 Occ=0.000000D+00 E= 5.267235D+00
MO Center= 1.9D+00, -4.6D-01, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 3.588966 8 C dxz 242 -3.305208 9 N s
184 3.288469 7 C s 214 2.743367 8 C px
227 2.697205 8 C dxx 258 -2.540783 9 N dxz
203 -2.492238 7 C dzz 343 -2.335870 12 C dxx
468 2.316651 21 H s 438 2.262348 18 H s
Vector 414 Occ=0.000000D+00 E= 5.302537D+00
MO Center= -9.2D-01, -2.2D-02, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.662659 3 N s 155 4.554978 6 C s
184 -4.471638 7 C s 387 -3.613963 14 C s
156 3.254375 6 C px 174 -3.198363 6 C dzz
72 -2.966711 3 N s 229 2.904698 8 C dxz
388 -2.862581 14 C px 151 -2.652694 6 C s
Vector 415 Occ=0.000000D+00 E= 5.329908D+00
MO Center= 2.0D+00, -7.1D-02, 4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.868999 12 C s 246 -2.771679 9 N s
216 2.583292 8 C pz 358 -2.204270 13 C s
185 -2.140713 7 C px 343 -2.107675 12 C dxx
158 -1.936202 6 C pz 304 1.942026 11 O s
355 1.653663 13 C px 328 1.632806 12 C pz
Vector 416 Occ=0.000000D+00 E= 5.350428D+00
MO Center= 1.2D+00, -1.5D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.789185 12 C s 242 -2.817623 9 N s
358 -2.447478 13 C s 200 -2.421166 7 C dxz
181 2.401931 7 C px 232 2.376528 8 C dzz
325 -2.212865 12 C s 328 -2.166232 12 C pz
246 -2.078752 9 N s 171 1.960571 6 C dxz
Vector 417 Occ=0.000000D+00 E= 5.423170D+00
MO Center= 1.5D+00, -3.4D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.662842 9 N s 68 -3.578805 3 N s
214 -2.899625 8 C px 329 -2.880159 12 C s
216 -2.607955 8 C pz 209 -2.540202 8 C s
229 2.305340 8 C dxz 238 -2.107951 9 N s
181 1.943847 7 C px 184 -1.805616 7 C s
Vector 418 Occ=0.000000D+00 E= 5.469863D+00
MO Center= -2.1D+00, -1.7D-01, 6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.822989 9 N s 171 -2.373590 6 C dxz
387 2.089003 14 C s 403 -1.679414 14 C dxz
83 1.665744 3 N dxy 86 -1.646410 3 N dyz
180 1.620119 7 C s 184 -1.627646 7 C s
82 -1.586473 3 N dxx 170 1.574909 6 C dxy
Vector 419 Occ=0.000000D+00 E= 5.493722D+00
MO Center= -2.2D+00, -5.3D-01, 8.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.160565 3 N s 387 -3.771282 14 C s
156 3.719728 6 C px 155 3.079413 6 C s
184 -2.900798 7 C s 69 2.621769 3 N px
151 -2.557449 6 C s 84 -2.521346 3 N dxz
388 -2.176377 14 C px 83 2.041660 3 N dxy
Vector 420 Occ=0.000000D+00 E= 5.655349D+00
MO Center= -1.8D-01, 1.9D-01, -6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.726264 6 C s 390 -2.959157 14 C pz
242 2.708415 9 N s 171 -2.617623 6 C dxz
403 -2.454947 14 C dxz 359 2.139218 13 C px
158 -1.991669 6 C pz 358 1.974102 13 C s
329 -1.949437 12 C s 184 -1.619305 7 C s
Vector 421 Occ=0.000000D+00 E= 5.667305D+00
MO Center= 1.1D+00, -2.7D-02, 4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.874614 7 C s 242 3.303843 9 N s
155 -3.122271 6 C s 390 2.411900 14 C pz
403 2.323668 14 C dxz 213 -2.275640 8 C s
229 -2.233189 8 C dxz 171 2.124647 6 C dxz
158 1.935192 6 C pz 359 -1.913309 13 C px
Vector 422 Occ=0.000000D+00 E= 5.777543D+00
MO Center= 3.0D+00, -3.1D-02, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.189731 9 N s 268 -1.424752 10 O px
243 -1.358981 9 N px 209 -1.329402 8 C s
232 -1.299147 8 C dzz 229 1.239191 8 C dxz
259 -1.153410 9 N dyy 214 -1.134850 8 C px
218 -1.099306 8 C px 184 -1.072873 7 C s
Vector 423 Occ=0.000000D+00 E= 6.006597D+00
MO Center= 3.2D+00, 1.8D-01, 1.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.999603 12 C s 184 -1.947067 7 C s
216 1.838717 8 C pz 269 -1.655440 10 O py
214 -1.548237 8 C px 448 1.415278 19 H s
213 -1.325542 8 C s 246 1.284404 9 N s
304 -1.166358 11 O s 245 -1.095906 9 N pz
Vector 424 Occ=0.000000D+00 E= 6.111390D+00
MO Center= 2.5D-01, 7.3D-02, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.617002 6 C s 358 4.401089 13 C s
403 -3.383747 14 C dxz 329 -3.302189 12 C s
184 -3.243557 7 C s 388 -2.986798 14 C px
387 -2.954091 14 C s 156 2.812697 6 C px
213 2.443807 8 C s 361 1.899092 13 C pz
Vector 425 Occ=0.000000D+00 E= 6.120122D+00
MO Center= 8.4D-01, 2.3D-02, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.614372 7 C s 155 -4.044679 6 C s
358 -3.555503 13 C s 403 2.970801 14 C dxz
388 2.678733 14 C px 156 -2.520701 6 C px
329 2.134534 12 C s 213 -2.039765 8 C s
242 -1.949614 9 N s 387 1.847825 14 C s
Vector 426 Occ=0.000000D+00 E= 6.335332D+00
MO Center= -2.5D+00, -4.4D-01, 8.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.411394 3 N s 64 -1.960626 3 N s
184 1.569290 7 C s 358 -1.575356 13 C s
85 -1.560139 3 N dyy 155 -1.363090 6 C s
329 1.255178 12 C s 213 -1.207758 8 C s
124 1.199992 5 O py 72 -1.192602 3 N s
Vector 427 Occ=0.000000D+00 E= 6.470247D+00
MO Center= -2.6D+00, -3.4D-01, 8.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.106043 3 N py 83 -1.466961 3 N dxy
101 -1.464158 4 O s 130 1.428969 5 O s
70 1.402840 3 N py 112 1.403584 4 O dxy
144 -1.376920 5 O dyz 67 -1.234686 3 N pz
124 1.168398 5 O py 97 -1.159364 4 O s
Vector 428 Occ=0.000000D+00 E= 6.794751D+00
MO Center= -2.6D+00, -5.9D-01, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.648810 7 C s 213 -1.588170 8 C s
387 1.147731 14 C s 136 -1.119858 5 O dxz
68 -1.089465 3 N s 185 1.004982 7 C px
156 -0.937980 6 C px 158 0.936868 6 C pz
358 -0.891086 13 C s 214 0.865690 8 C px
Vector 429 Occ=0.000000D+00 E= 6.835965D+00
MO Center= -2.7D+00, -2.6D-01, 8.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.545728 14 C s 10 1.523908 1 C s
158 1.431667 6 C pz 185 1.024414 7 C px
184 -0.992929 7 C s 136 -0.933034 5 O dxz
106 -0.860819 4 O dxy 46 0.826218 2 O pz
135 -0.811280 5 O dxy 43 -0.772945 2 O s
Vector 430 Occ=0.000000D+00 E= 6.867572D+00
MO Center= -2.9D+00, 2.8D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.465246 7 C s 72 -1.740882 3 N s
107 -1.386707 4 O dxz 156 -1.327270 6 C px
109 -1.132808 4 O dyz 70 -1.097741 3 N py
213 -1.002547 8 C s 126 -0.997142 5 O s
187 -0.912933 7 C pz 113 0.854768 4 O dxz
Vector 431 Occ=0.000000D+00 E= 6.874643D+00
MO Center= -2.3D+00, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505334 3 N s 213 -1.640568 8 C s
214 1.550123 8 C px 68 1.452759 3 N s
184 1.177220 7 C s 387 -1.151096 14 C s
156 1.124689 6 C px 69 1.000087 3 N px
158 -0.946499 6 C pz 134 -0.915330 5 O dxx
Vector 432 Occ=0.000000D+00 E= 6.889729D+00
MO Center= 2.8D+00, -1.3D-02, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.350276 7 C s 283 -1.216549 10 O dyz
156 -0.876078 6 C px 289 0.715145 10 O dyz
155 -0.688114 6 C s 308 -0.652028 11 O dxx
160 -0.600394 6 C px 311 0.577399 11 O dyy
187 -0.574078 7 C pz 189 0.528598 7 C px
Vector 433 Occ=0.000000D+00 E= 6.942017D+00
MO Center= 2.8D+00, -5.5D-02, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.775983 9 N s 246 1.181752 9 N s
283 1.153261 10 O dyz 155 -1.017528 6 C s
213 -0.994952 8 C s 387 0.866699 14 C s
156 -0.774739 6 C px 289 -0.755617 10 O dyz
308 -0.711517 11 O dxx 311 0.697402 11 O dyy
Vector 434 Occ=0.000000D+00 E= 6.990236D+00
MO Center= -2.6D+00, -3.4D-01, 8.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.118091 1 C s 213 1.096634 8 C s
107 -1.004422 4 O dxz 171 -0.828810 6 C dxz
358 0.796996 13 C s 185 -0.765998 7 C px
113 0.717905 4 O dxz 184 -0.710527 7 C s
139 -0.696775 5 O dzz 403 -0.661206 14 C dxz
Vector 435 Occ=0.000000D+00 E= 7.005482D+00
MO Center= 2.1D+00, -7.3D-02, 1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.203273 11 O dyz 155 0.929851 6 C s
281 -0.918580 10 O dxz 318 -0.816335 11 O dyz
185 0.776031 7 C px 214 0.745266 8 C px
242 -0.675257 9 N s 309 -0.608769 11 O dxy
48 0.599539 2 O dxy 310 0.579220 11 O dxz
Vector 436 Occ=0.000000D+00 E= 7.016223D+00
MO Center= -1.4D+00, 2.5D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.596626 2 O dxy 54 -1.086664 2 O dxy
158 -0.866332 6 C pz 185 -0.814110 7 C px
387 -0.788655 14 C s 189 -0.563517 7 C px
25 0.531771 1 C dxy 160 0.490477 6 C px
41 -0.485619 2 O py 390 -0.475462 14 C pz
Vector 437 Occ=0.000000D+00 E= 7.035485D+00
MO Center= -2.6D+00, -3.9D-01, 7.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.010477 14 C s 158 2.772947 6 C pz
184 -2.494009 7 C s 390 1.592631 14 C pz
185 1.212320 7 C px 156 1.039503 6 C px
388 -0.910204 14 C px 71 -0.882019 3 N pz
157 -0.878949 6 C py 109 0.745957 4 O dyz
Vector 438 Occ=0.000000D+00 E= 7.055204D+00
MO Center= 2.9D+00, 1.3D-02, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.214396 10 O dxz 310 1.063253 11 O dxz
245 -1.022117 9 N pz 287 -0.907059 10 O dxz
316 -0.894021 11 O dxz 246 -0.850435 9 N s
213 0.761401 8 C s 343 -0.746232 12 C dxx
468 0.669403 21 H s 283 0.646143 10 O dyz
Vector 439 Occ=0.000000D+00 E= 7.067977D+00
MO Center= 2.3D+00, 1.3D-01, 1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.207645 7 C s 213 -0.968403 8 C s
310 -0.758049 11 O dxz 279 0.746725 10 O dxx
185 0.616023 7 C px 51 0.600475 2 O dyz
280 -0.598422 10 O dxy 216 -0.590007 8 C pz
271 -0.582570 10 O s 285 -0.511731 10 O dxx
Vector 440 Occ=0.000000D+00 E= 7.071781D+00
MO Center= -1.0D+00, 4.0D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.466477 2 O dyz 57 -1.075589 2 O dyz
158 -0.815713 6 C pz 387 -0.775766 14 C s
402 -0.675534 14 C dxy 48 0.633233 2 O dxy
213 0.599139 8 C s 185 -0.538360 7 C px
72 0.492976 3 N s 54 -0.471862 2 O dxy
Vector 441 Occ=0.000000D+00 E= 7.103184D+00
MO Center= -2.4D+00, -3.9D-01, 9.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.616889 7 C s 158 -2.192693 6 C pz
387 -1.736930 14 C s 156 -1.084363 6 C px
390 -1.003101 14 C pz 185 -0.993521 7 C px
10 -0.865504 1 C s 135 -0.842101 5 O dxy
70 0.806997 3 N py 358 -0.805888 13 C s
Vector 442 Occ=0.000000D+00 E= 7.114705D+00
MO Center= 2.7D+00, -5.4D-02, 1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.213495 11 O s 246 1.186655 9 N s
218 -1.061395 8 C px 309 0.994220 11 O dxy
387 0.970033 14 C s 458 -0.852143 20 H s
315 -0.798995 11 O dxy 39 -0.775549 2 O s
229 -0.777453 8 C dxz 158 0.744571 6 C pz
Vector 443 Occ=0.000000D+00 E= 7.206742D+00
MO Center= -2.6D+00, -3.4D-01, 6.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.949800 3 N s 69 1.735444 3 N px
156 1.599242 6 C px 39 1.197768 2 O s
135 1.034420 5 O dxy 72 0.979560 3 N s
141 -0.963527 5 O dxy 136 -0.835404 5 O dxz
158 -0.828033 6 C pz 10 -0.816315 1 C s
Vector 444 Occ=0.000000D+00 E= 7.236814D+00
MO Center= 3.1D+00, 8.0D-02, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.690746 10 O s 300 -3.080077 11 O s
184 1.630928 7 C s 448 -1.525386 19 H s
272 -1.386037 10 O px 458 1.235996 20 H s
155 -1.091197 6 C s 243 -1.051399 9 N px
290 -0.935835 10 O dzz 213 -0.858197 8 C s
Vector 445 Occ=0.000000D+00 E= 7.246473D+00
MO Center= -1.9D+00, 3.9D-01, -1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.942194 2 O s 155 -3.974726 6 C s
406 -2.848813 14 C dzz 184 2.670563 7 C s
358 -2.499928 13 C s 383 -2.392311 14 C s
151 2.348362 6 C s 329 2.289539 12 C s
40 2.183434 2 O px 372 1.908891 13 C dxx
Vector 446 Occ=0.000000D+00 E= 7.302339D+00
MO Center= 2.7D+00, -1.5D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.313181 9 N s 300 -4.204320 11 O s
271 -3.105220 10 O s 216 -1.872820 8 C pz
244 1.416290 9 N py 229 -1.351495 8 C dxz
243 -1.266773 9 N px 214 -1.213123 8 C px
272 1.151057 10 O px 329 -1.135469 12 C s
Vector 447 Occ=0.000000D+00 E= 7.438755D+00
MO Center= -2.5D+00, -7.3D-01, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.192858 5 O s 72 3.201624 3 N s
156 2.381003 6 C px 388 -1.950671 14 C px
97 1.914784 4 O s 69 1.813448 3 N px
128 1.691121 5 O py 184 -1.618513 7 C s
64 -1.578397 3 N s 144 -1.546192 5 O dyz
Vector 448 Occ=0.000000D+00 E= 7.442813D+00
MO Center= -2.8D+00, -4.1D-02, 6.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.686021 4 O s 126 -2.673851 5 O s
70 -2.398539 3 N py 69 1.902509 3 N px
98 1.543814 4 O px 106 1.351536 4 O dxy
99 -1.211989 4 O py 71 1.175584 3 N pz
387 -1.092716 14 C s 39 -1.080026 2 O s
Vector 449 Occ=0.000000D+00 E= 7.494664D+00
MO Center= 3.5D+00, 3.0D-01, 1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
448 -1.852343 19 H s 273 1.801127 10 O py
286 -1.572882 10 O dxy 280 1.519969 10 O dxy
242 1.348103 9 N s 184 -1.156115 7 C s
455 0.854671 19 H py 214 -0.846526 8 C px
289 0.703259 10 O dyz 283 -0.693385 10 O dyz
Vector 450 Occ=0.000000D+00 E= 7.513634D+00
MO Center= 2.3D+00, -3.4D-01, 2.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.128372 9 N s 246 2.750739 9 N s
304 -1.910805 11 O s 458 -1.891765 20 H s
303 1.682071 11 O pz 316 1.110659 11 O dxz
216 -1.068810 8 C pz 310 -1.033776 11 O dxz
302 -1.017156 11 O py 329 -1.011759 12 C s
Vector 451 Occ=0.000000D+00 E= 7.548856D+00
MO Center= -1.8D+00, 4.0D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.366691 2 O s 358 -3.575257 13 C s
387 3.591511 14 C s 155 -2.767621 6 C s
401 -2.770139 14 C dxx 156 -2.666126 6 C px
184 2.414635 7 C s 354 2.167371 13 C s
388 2.104274 14 C px 390 2.108518 14 C pz
Vector 452 Occ=0.000000D+00 E= 7.593907D+00
MO Center= -1.9D+00, 4.5D-01, -1.9D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.349098 13 C s 388 -4.036026 14 C px
403 2.913200 14 C dxz 39 -2.724535 2 O s
42 -2.548414 2 O pz 387 -2.473107 14 C s
155 2.225024 6 C s 329 -2.074063 12 C s
156 2.027799 6 C px 184 -2.005941 7 C s
Vector 453 Occ=0.000000D+00 E= 8.637076D+00
MO Center= 3.9D-01, 4.7D-02, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.496226 7 C s 325 3.322689 12 C s
213 3.220032 8 C s 354 3.106411 13 C s
387 3.010734 14 C s 383 2.759955 14 C s
246 -2.625201 9 N s 151 2.465545 6 C s
155 2.231076 6 C s 358 2.173378 13 C s
Vector 454 Occ=0.000000D+00 E= 8.747353D+00
MO Center= 3.4D-01, 3.3D-02, -3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.838995 6 C s 354 -3.778622 13 C s
180 3.694356 7 C s 325 -3.133930 12 C s
151 3.016292 6 C s 72 -2.697620 3 N s
329 -2.669129 12 C s 358 -2.349830 13 C s
184 1.974776 7 C s 195 -1.660009 7 C dyy
Vector 455 Occ=0.000000D+00 E= 8.758511D+00
MO Center= 3.2D-01, 5.6D-02, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.331328 14 C s 213 4.155509 8 C s
383 -3.729519 14 C s 209 3.409496 8 C s
325 2.696399 12 C s 246 -2.473590 9 N s
151 -2.286988 6 C s 401 1.998036 14 C dxx
398 1.971034 14 C dyy 180 1.955135 7 C s
Vector 456 Occ=0.000000D+00 E= 8.857865D+00
MO Center= -1.6D+00, 8.4D-01, -3.3D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.888582 1 C s 6 5.321852 1 C s
24 -3.358109 1 C dxx 27 -3.278091 1 C dyy
23 -3.217789 1 C dzz 18 -3.200721 1 C dxx
21 -3.211382 1 C dyy 29 -3.138667 1 C dzz
43 -2.220951 2 O s 387 1.914288 14 C s
Vector 457 Occ=0.000000D+00 E= 8.965481D+00
MO Center= 3.2D-01, 4.2D-02, -3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.390823 14 C s 213 6.112216 8 C s
155 -4.055226 6 C s 358 -3.583804 13 C s
209 3.367517 8 C s 383 2.891003 14 C s
246 -2.729137 9 N s 401 -2.242559 14 C dxx
329 -2.169115 12 C s 184 -2.127869 7 C s
Vector 458 Occ=0.000000D+00 E= 8.983598D+00
MO Center= 4.0D-01, 3.6D-02, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.297051 6 C s 329 5.110129 12 C s
184 -4.967338 7 C s 358 -4.892707 13 C s
325 2.888362 12 C s 180 -2.815333 7 C s
151 2.787733 6 C s 354 -2.700381 13 C s
343 -1.835592 12 C dxx 377 1.820174 13 C dzz
Vector 459 Occ=0.000000D+00 E= 9.102003D+00
MO Center= 4.5D-01, 7.8D-03, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.171461 7 C s 213 8.151227 8 C s
155 7.829003 6 C s 358 7.593786 13 C s
387 -7.591319 14 C s 329 -7.447663 12 C s
180 -2.176297 7 C s 209 2.046016 8 C s
325 -1.983938 12 C s 354 1.945205 13 C s
Vector 460 Occ=0.000000D+00 E= 1.276117D+01
MO Center= -2.2D+00, -3.5D-01, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.234025 3 N s 64 6.818096 3 N s
76 -3.237293 3 N dxx 79 -3.233974 3 N dyy
81 -3.233091 3 N dzz 87 -2.700001 3 N dzz
82 -2.667448 3 N dxx 85 -2.634265 3 N dyy
60 -1.860411 3 N s 72 -1.267128 3 N s
Vector 461 Occ=0.000000D+00 E= 1.286497D+01
MO Center= 2.6D+00, -5.3D-01, 1.3D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.639971 9 N s 238 6.526452 9 N s
250 -3.230380 9 N dxx 253 -3.237671 9 N dyy
255 -3.222955 9 N dzz 259 -2.818980 9 N dyy
261 -2.817322 9 N dzz 256 -2.764411 9 N dxx
246 -1.909917 9 N s 234 -1.857851 9 N s
Vector 462 Occ=0.000000D+00 E= 1.783749D+01
MO Center= -2.6D+00, -4.7D-01, 9.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.676872 3 N s 122 5.504942 5 O s
126 5.154168 5 O s 93 5.090253 4 O s
97 4.792203 4 O s 130 -3.925193 5 O s
101 -3.811620 4 O s 134 -2.404472 5 O dxx
137 -2.414370 5 O dyy 139 -2.408309 5 O dzz
Vector 463 Occ=0.000000D+00 E= 1.786470D+01
MO Center= 2.7D+00, -1.5D-01, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.936187 9 N s 296 6.174902 11 O s
300 5.689886 11 O s 304 -5.238440 11 O s
271 4.426396 10 O s 267 4.342945 10 O s
275 -4.200197 10 O s 308 -2.701354 11 O dxx
311 -2.696474 11 O dyy 313 -2.703152 11 O dzz
Vector 464 Occ=0.000000D+00 E= 1.792555D+01
MO Center= 3.1D+00, 9.7D-02, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.133021 10 O s 271 5.798697 10 O s
275 -5.489208 10 O s 296 -4.369150 11 O s
300 -4.015728 11 O s 304 3.702173 11 O s
279 -2.703192 10 O dxx 284 -2.707856 10 O dzz
282 -2.691102 10 O dyy 285 -2.322072 10 O dxx
Vector 465 Occ=0.000000D+00 E= 1.797743D+01
MO Center= -1.9D+00, 3.7D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.570015 2 O s 35 7.070248 2 O s
358 -4.004055 13 C s 387 3.415779 14 C s
155 -3.316060 6 C s 47 -3.252780 2 O dxx
50 -3.227644 2 O dyy 52 -3.210686 2 O dzz
388 3.202351 14 C px 184 3.071086 7 C s
Vector 466 Occ=0.000000D+00 E= 1.806115D+01
MO Center= -2.7D+00, -2.8D-01, 7.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.165355 4 O s 130 -6.288970 5 O s
97 -6.049969 4 O s 93 -5.435937 4 O s
126 5.426357 5 O s 122 4.824780 5 O s
74 -4.077027 3 N py 75 2.507044 3 N pz
105 2.441040 4 O dxx 108 2.437698 4 O dyy
Vector 467 Occ=0.000000D+00 E= 3.520283D+01
MO Center= 3.3D-01, 1.5D-01, -7.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380876 1 C s 358 4.731757 13 C s
180 3.351535 7 C s 354 3.267659 13 C s
213 3.193974 8 C s 325 3.007611 12 C s
246 -2.816947 9 N s 155 2.783667 6 C s
350 -2.554126 13 C s 43 -2.390885 2 O s
Vector 468 Occ=0.000000D+00 E= 3.553404D+01
MO Center= -1.4D+00, 7.7D-01, -3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.244420 1 C s 6 4.542135 1 C s
2 -4.323321 1 C s 24 -3.356151 1 C dxx
27 -3.212727 1 C dyy 29 -3.154536 1 C dzz
18 -2.652245 1 C dxx 21 -2.665236 1 C dyy
23 -2.636572 1 C dzz 1 2.419776 1 C s
Vector 469 Occ=0.000000D+00 E= 3.602658D+01
MO Center= 1.0D+00, 9.2D-02, -4.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.701094 12 C s 184 -4.623949 7 C s
358 -4.613476 13 C s 325 4.225780 12 C s
155 3.753898 6 C s 321 -3.508592 12 C s
343 -2.845422 12 C dxx 348 -2.434469 12 C dzz
346 -2.301238 12 C dyy 180 -2.248213 7 C s
Vector 470 Occ=0.000000D+00 E= 3.615890D+01
MO Center= 4.2D-01, 1.3D-01, -6.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.380927 8 C s 358 -4.577242 13 C s
387 4.037992 14 C s 354 -3.257938 13 C s
155 2.959724 6 C s 246 -2.563951 9 N s
350 2.537204 13 C s 151 2.475336 6 C s
209 2.481294 8 C s 383 2.286535 14 C s
Vector 471 Occ=0.000000D+00 E= 3.628946D+01
MO Center= -2.7D-01, 1.3D-02, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.521865 14 C s 155 -6.041213 6 C s
180 -3.545288 7 C s 213 3.179373 8 C s
401 -3.102452 14 C dxx 383 3.014952 14 C s
379 -2.971228 14 C s 354 2.729765 13 C s
176 2.333189 7 C s 406 -2.283924 14 C dzz
Vector 472 Occ=0.000000D+00 E= 3.648676D+01
MO Center= 3.3D-01, -8.1D-02, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.466550 8 C s 209 4.123973 8 C s
155 -3.585107 6 C s 151 -3.547585 6 C s
205 -3.116737 8 C s 383 -3.077726 14 C s
246 -2.939574 9 N s 147 2.527524 6 C s
232 -2.272146 8 C dzz 242 2.235523 9 N s
Vector 473 Occ=0.000000D+00 E= 3.685573D+01
MO Center= 1.8D-01, -1.2D-02, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.180551 6 C s 184 -5.048446 7 C s
387 -4.862494 14 C s 213 4.716904 8 C s
358 3.710737 13 C s 180 -3.373161 7 C s
329 -3.242651 12 C s 151 3.015252 6 C s
383 -3.019463 14 C s 354 2.944525 13 C s
Vector 474 Occ=0.000000D+00 E= 5.102100D+01
MO Center= 1.9D+00, -5.1D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.322252 9 N s 238 4.479037 9 N s
234 -4.118712 9 N s 68 -3.305095 3 N s
261 -2.823222 9 N dzz 259 -2.799003 9 N dyy
256 -2.763570 9 N dxx 233 2.430053 9 N s
250 -2.406237 9 N dxx 253 -2.418212 9 N dyy
Vector 475 Occ=0.000000D+00 E= 5.129517D+01
MO Center= -1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.481249 3 N s 64 5.134713 3 N s
242 4.220497 9 N s 60 -4.149319 3 N s
82 -2.550065 3 N dxx 87 -2.554592 3 N dzz
59 2.437044 3 N s 76 -2.425893 3 N dxx
79 -2.436507 3 N dyy 81 -2.436031 3 N dzz
Vector 476 Occ=0.000000D+00 E= 6.755164D+01
MO Center= -2.6D+00, -5.2D-01, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.652903 3 N s 126 5.315430 5 O s
97 4.682390 4 O s 130 -4.492374 5 O s
101 -3.977128 4 O s 122 3.882491 5 O s
93 3.425219 4 O s 118 -3.254681 5 O s
89 -2.871723 4 O s 160 2.546878 6 C px
Vector 477 Occ=0.000000D+00 E= 6.799306D+01
MO Center= 2.5D+00, -2.3D-01, 2.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.161975 11 O s 304 -6.137192 11 O s
296 4.537303 11 O s 292 -3.791119 11 O s
275 3.603248 10 O s 271 -3.522940 10 O s
267 -2.612075 10 O s 291 2.348558 11 O s
317 -2.277747 11 O dyy 319 -2.279075 11 O dzz
Vector 478 Occ=0.000000D+00 E= 6.811645D+01
MO Center= 3.2D+00, 1.7D-01, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.604697 9 N s 275 -6.682119 10 O s
271 6.559459 10 O s 267 4.473407 10 O s
263 -3.780278 10 O s 300 3.595233 11 O s
304 -3.458769 11 O s 296 2.630576 11 O s
262 2.339369 10 O s 290 -2.321296 10 O dzz
Vector 479 Occ=0.000000D+00 E= 6.841269D+01
MO Center= -2.7D+00, -3.0D-01, 8.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.072426 4 O s 130 -7.327617 5 O s
97 -6.377375 4 O s 126 5.655468 5 O s
74 -4.677539 3 N py 93 -3.796085 4 O s
122 3.386394 5 O s 89 3.271267 4 O s
118 -2.907750 5 O s 75 2.880139 3 N pz
Vector 480 Occ=0.000000D+00 E= 6.859933D+01
MO Center= -1.8D+00, 4.4D-01, -1.9D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.159546 2 O s 35 4.989198 2 O s
358 -4.770223 13 C s 31 -4.400881 2 O s
155 -4.003042 6 C s 184 3.894632 7 C s
387 3.880382 14 C s 388 3.723701 14 C px
329 3.312035 12 C s 156 -3.225673 6 C px
center of mass
--------------
x = -0.04387629 y = -0.02872999 z = 0.08049857
moments of inertia (a.u.)
------------------
2098.243429130019 23.065438689552 -868.201936225319
23.065438689552 5083.203497842683 489.377701134339
-868.201936225319 489.377701134339 3462.634242241530
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -52.000000 -52.000000 104.000000
1 1 0 0 1.356320 0.721601 0.721601 -0.086882
1 0 1 0 0.577611 0.142437 0.142437 0.292736
1 0 0 1 -1.160783 -0.532916 -0.532916 -0.094951
2 2 0 0 -69.277974 -872.711662 -872.711662 1676.145350
2 1 1 0 -0.264023 7.347154 7.347154 -14.958330
2 1 0 1 7.422767 -235.674047 -235.674047 478.770862
2 0 2 0 -58.819261 -96.494740 -96.494740 134.170220
2 0 1 1 -3.052887 134.945928 134.945928 -272.944744
2 0 0 2 -48.035948 -545.469546 -545.469546 1042.903144
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 104
Alpha electrons : 52
Beta electrons : 52
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 486
number of shells: 202
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 21.0 434
N 0.65 49 20.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1046
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.135421 1.595071 -6.258315 0.000079 0.000104 -0.000172
2 O -3.466104 0.864281 -3.713060 -0.000143 -0.000211 -0.000004
3 N -4.193466 -0.653286 1.320012 -0.000071 -0.000017 -0.000006
4 O -5.843451 0.833770 0.757917 -0.000080 0.000230 -0.000011
5 O -4.430918 -2.411899 2.784079 0.000085 -0.000218 0.000046
6 C -1.689826 -0.282895 0.212300 0.000104 0.000117 -0.000174
7 C 0.355304 -0.777625 1.758930 -0.000037 0.000202 0.000111
8 C 2.785293 -0.387928 0.867778 0.000331 -0.000543 0.000073
9 N 4.937216 -0.992748 2.370587 -0.000409 0.000503 -0.000276
10 O 6.911007 0.686146 1.911411 -0.000039 -0.000094 0.000100
11 O 4.255809 -0.797210 4.921479 0.000071 -0.000041 0.000129
12 C 3.122777 0.438704 -1.602884 0.000023 0.000034 -0.000074
13 C 1.064470 0.879678 -3.153316 -0.000054 -0.000032 0.000037
14 C -1.401035 0.540407 -2.287726 0.000198 0.000064 0.000130
15 H -2.068276 0.177041 -7.316293 -0.000028 -0.000021 0.000048
16 H -2.188217 3.425438 -6.396464 0.000048 -0.000053 0.000036
17 H -5.028000 1.750206 -7.039558 -0.000023 0.000030 0.000076
18 H 0.020846 -1.448397 3.654383 -0.000008 -0.000046 -0.000018
19 H 6.280436 2.357035 2.327720 -0.000022 -0.000024 -0.000023
20 H 5.262643 -2.080426 5.721750 0.000027 -0.000009 -0.000031
21 H 5.014699 0.713631 -2.322046 -0.000025 0.000022 0.000009
22 H 1.392620 1.487268 -5.073850 -0.000026 0.000004 -0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.08 | 124.29 |
----------------------------------------
| WALL | 0.08 | 124.57 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -756.38286037 -4.8D-06 0.00043 0.00007 0.00454 0.01662 6161.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41219 0.00004
2 Stretch 1 15 1.09335 -0.00003
3 Stretch 1 16 1.09305 -0.00003
4 Stretch 1 17 1.08659 -0.00001
5 Stretch 2 14 1.33883 0.00004
6 Stretch 3 4 1.21247 0.00021
7 Stretch 3 5 1.21741 0.00019
8 Stretch 3 6 1.46195 0.00007
9 Stretch 6 7 1.38189 -0.00002
10 Stretch 6 14 1.40121 -0.00012
11 Stretch 7 8 1.38508 -0.00003
12 Stretch 7 18 1.07861 -0.00000
13 Stretch 8 9 1.42535 -0.00043
14 Stretch 8 12 1.39017 0.00003
15 Stretch 9 10 1.39259 -0.00014
16 Stretch 9 11 1.40103 0.00006
17 Stretch 10 19 0.97040 -0.00002
18 Stretch 11 20 0.96141 0.00001
19 Stretch 12 13 1.38346 -0.00004
20 Stretch 12 21 1.08089 -0.00002
21 Stretch 13 14 1.39437 -0.00009
22 Stretch 13 22 1.08000 0.00000
23 Bend 1 2 14 118.11431 -0.00009
24 Bend 2 1 15 111.37281 -0.00003
25 Bend 2 1 16 111.30140 -0.00002
26 Bend 2 1 17 105.62596 -0.00004
27 Bend 2 14 6 118.86121 -0.00002
28 Bend 2 14 13 124.20690 -0.00003
29 Bend 3 6 7 116.54196 -0.00005
30 Bend 3 6 14 121.27106 0.00002
31 Bend 4 3 5 125.30466 0.00008
32 Bend 4 3 6 117.85460 -0.00000
33 Bend 5 3 6 116.81995 -0.00008
34 Bend 6 7 8 119.81640 -0.00003
35 Bend 6 7 18 118.98643 0.00001
36 Bend 6 14 13 116.88750 0.00005
37 Bend 7 6 14 122.18660 0.00003
38 Bend 7 8 9 121.22004 0.00003
39 Bend 7 8 12 119.09881 -0.00003
40 Bend 8 7 18 121.19490 0.00002
41 Bend 8 9 10 111.01514 0.00001
42 Bend 8 9 11 108.38244 0.00012
43 Bend 8 12 13 120.64202 -0.00003
44 Bend 8 12 21 119.50290 0.00002
45 Bend 9 8 12 119.52112 0.00001
46 Bend 9 10 19 106.48590 -0.00002
47 Bend 9 11 20 103.27379 -0.00004
48 Bend 10 9 11 108.30241 -0.00005
49 Bend 12 13 14 121.34150 0.00001
50 Bend 12 13 22 118.79596 0.00001
51 Bend 13 12 21 119.84989 0.00001
52 Bend 14 13 22 119.86140 -0.00002
53 Bend 15 1 16 109.69890 0.00002
54 Bend 15 1 17 109.45599 0.00004
55 Bend 16 1 17 109.28512 0.00003
56 Torsion 1 2 14 6 -177.45980 0.00001
57 Torsion 1 2 14 13 0.03739 0.00000
58 Torsion 2 14 6 3 -3.44713 -0.00000
59 Torsion 2 14 6 7 176.78333 -0.00001
60 Torsion 2 14 13 12 -177.98937 0.00000
61 Torsion 2 14 13 22 1.61735 0.00001
62 Torsion 3 6 7 8 -177.83925 -0.00000
63 Torsion 3 6 7 18 1.61882 -0.00000
64 Torsion 3 6 14 13 178.87350 0.00000
65 Torsion 4 3 6 7 142.01942 -0.00005
66 Torsion 4 3 6 14 -37.76255 -0.00006
67 Torsion 5 3 6 7 -36.41094 -0.00004
68 Torsion 5 3 6 14 143.80708 -0.00004
69 Torsion 6 7 8 9 -176.98165 -0.00005
70 Torsion 6 7 8 12 -1.60221 0.00001
71 Torsion 6 14 13 12 -0.44697 -0.00000
72 Torsion 6 14 13 22 179.15976 0.00000
73 Torsion 7 6 14 13 -0.89603 -0.00000
74 Torsion 7 8 9 10 -146.38889 0.00004
75 Torsion 7 8 9 11 -27.56218 0.00005
76 Torsion 7 8 12 13 0.29632 -0.00001
77 Torsion 7 8 12 21 -178.87351 -0.00002
78 Torsion 8 7 6 14 1.94056 0.00000
79 Torsion 8 9 10 19 59.49096 0.00005
80 Torsion 8 9 11 20 147.00984 -0.00002
81 Torsion 8 12 13 14 0.74306 0.00001
82 Torsion 8 12 13 22 -178.86775 0.00000
83 Torsion 9 8 7 18 3.57253 -0.00005
84 Torsion 9 8 12 13 175.75553 0.00004
85 Torsion 9 8 12 21 -3.41430 0.00003
86 Torsion 10 9 8 12 38.25087 -0.00001
87 Torsion 10 9 11 20 -92.46267 0.00003
88 Torsion 11 9 8 12 157.07758 -0.00000
89 Torsion 11 9 10 19 -59.38392 -0.00007
90 Torsion 12 8 7 18 178.95197 0.00000
91 Torsion 14 2 1 15 61.43848 0.00004
92 Torsion 14 2 1 16 -61.32034 0.00005
93 Torsion 14 2 1 17 -179.81959 0.00005
94 Torsion 14 6 7 18 -178.60137 0.00000
95 Torsion 14 13 12 21 179.91001 0.00002
96 Torsion 21 12 13 22 0.29920 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 104
Alpha electrons : 52
Beta electrons : 52
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 486
number of shells: 202
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 21.0 434
N 0.65 49 20.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1046
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
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.91373E-07
Largest S eigenvalue : 7.68990E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.91D-07 1.07D-06 1.37D-06 2.74D-06 4.67D-06 7.69D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C7H8N2O5 charge=0 mult=1
Time after variat. SCF: 6169.1
Time prior to 1st pass: 6169.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247790
Stack Space remaining (MW): 62.26 62255996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -756.3828147630 -1.67D+03 4.91D-05 3.03D-04 6228.2
d= 0,ls=0.0,diis 2 -756.3828622620 -4.75D-05 8.37D-06 6.21D-06 6287.9
d= 0,ls=0.0,diis 3 -756.3828621123 1.50D-07 5.19D-06 1.23D-05 6347.7
Total DFT energy = -756.382862112347
One electron energy = -2854.935789418961
Coulomb energy = 1277.755283272428
Exchange-Corr. energy = -96.882163243706
Nuclear repulsion energy = 917.679807277892
Numeric. integr. density = 103.999948280274
Total iterative time = 178.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.927161D+01
MO Center= 2.3D+00, -4.2D-01, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552797 11 O s 292 0.464446 11 O s
304 -0.034856 11 O s 300 0.032879 11 O s
246 0.026758 9 N s
Vector 2 Occ=2.000000D+00 E=-1.926881D+01
MO Center= -1.8D+00, 4.6D-01, -2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552831 2 O s 31 0.464272 2 O s
39 0.042958 2 O s
Vector 3 Occ=2.000000D+00 E=-1.926748D+01
MO Center= 3.7D+00, 3.6D-01, 1.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552800 10 O s 263 0.464439 10 O s
275 -0.037652 10 O s 271 0.034472 10 O s
246 0.028016 9 N s
Vector 4 Occ=2.000000D+00 E=-1.924158D+01
MO Center= -3.1D+00, 4.4D-01, 4.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552738 4 O s 89 0.464467 4 O s
101 -0.043174 4 O s 97 0.036403 4 O s
72 0.029398 3 N s
Vector 5 Occ=2.000000D+00 E=-1.924065D+01
MO Center= -2.3D+00, -1.3D+00, 1.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.552736 5 O s 118 0.464488 5 O s
130 -0.040424 5 O s 126 0.035593 5 O s
72 0.025727 3 N s
Vector 6 Occ=2.000000D+00 E=-1.462668D+01
MO Center= -2.2D+00, -3.5D-01, 7.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559293 3 N s 60 0.459243 3 N s
68 0.041313 3 N s
Vector 7 Occ=2.000000D+00 E=-1.451872D+01
MO Center= 2.6D+00, -5.3D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.559275 9 N s 234 0.459342 9 N s
242 0.054064 9 N s
Vector 8 Occ=2.000000D+00 E=-1.032608D+01
MO Center= -7.4D-01, 2.9D-01, -1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.565187 14 C s 379 0.454693 14 C s
387 0.043675 14 C s 383 0.031203 14 C s
Vector 9 Occ=2.000000D+00 E=-1.029741D+01
MO Center= -8.9D-01, -1.5D-01, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565113 6 C s 147 0.454588 6 C s
155 0.044868 6 C s 151 0.029378 6 C s
Vector 10 Occ=2.000000D+00 E=-1.029369D+01
MO Center= -1.7D+00, 8.4D-01, -3.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565164 1 C s 2 0.455164 1 C s
10 0.065555 1 C s
Vector 11 Occ=2.000000D+00 E=-1.028853D+01
MO Center= 1.5D+00, -2.1D-01, 4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565088 8 C s 205 0.454560 8 C s
213 0.055210 8 C s 246 -0.028924 9 N s
209 0.028657 8 C s
Vector 12 Occ=2.000000D+00 E=-1.026128D+01
MO Center= 2.0D-01, -4.1D-01, 9.1D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.562291 7 C s 176 0.452424 7 C s
320 -0.055380 12 C s 321 -0.044535 12 C s
180 0.035753 7 C s
Vector 13 Occ=2.000000D+00 E=-1.026119D+01
MO Center= 1.6D+00, 2.3D-01, -8.4D-01, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.560216 12 C s 321 0.450846 12 C s
175 0.055664 7 C s 349 0.048406 13 C s
176 0.044841 7 C s 350 0.039011 13 C s
325 0.034184 12 C s 329 0.026893 12 C s
Vector 14 Occ=2.000000D+00 E=-1.025736D+01
MO Center= 5.7D-01, 4.7D-01, -1.7D+00, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.562981 13 C s 350 0.453054 13 C s
320 -0.048949 12 C s 321 -0.039354 12 C s
358 0.035945 13 C s 354 0.032711 13 C s
Vector 15 Occ=2.000000D+00 E=-1.274099D+00
MO Center= -2.5D+00, -3.7D-01, 8.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.393459 3 N s 93 0.268297 4 O s
122 0.261716 5 O s 97 0.146860 4 O s
68 0.144335 3 N s 126 0.144472 5 O s
60 -0.139975 3 N s 59 -0.092816 3 N s
89 -0.091727 4 O s 72 0.089543 3 N s
Vector 16 Occ=2.000000D+00 E=-1.191809D+00
MO Center= 2.8D+00, -1.7D-01, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.329752 9 N s 296 0.307189 11 O s
267 0.298915 10 O s 300 0.189439 11 O s
271 0.186258 10 O s 234 -0.105256 9 N s
292 -0.103866 11 O s 263 -0.101202 10 O s
209 0.074631 8 C s 246 0.070389 9 N s
Vector 17 Occ=2.000000D+00 E=-1.134994D+00
MO Center= -1.6D+00, 4.6D-01, -2.0D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.496797 2 O s 39 0.312608 2 O s
31 -0.166892 2 O s 383 0.137723 14 C s
387 0.122512 14 C s 30 -0.107999 2 O s
6 0.104997 1 C s 155 -0.100976 6 C s
184 0.076704 7 C s 36 0.074415 2 O px
Vector 18 Occ=2.000000D+00 E=-1.094243D+00
MO Center= -2.5D+00, -3.9D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.355828 4 O s 122 -0.356432 5 O s
126 -0.231098 5 O s 97 0.228949 4 O s
66 0.169744 3 N py 89 -0.120275 4 O s
118 0.120592 5 O s 62 0.116936 3 N py
67 -0.106546 3 N pz 88 -0.077910 4 O s
Vector 19 Occ=2.000000D+00 E=-1.074646D+00
MO Center= 2.9D+00, -8.9D-02, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386054 10 O s 296 -0.387467 11 O s
300 -0.242765 11 O s 271 0.235960 10 O s
292 0.129208 11 O s 263 -0.128374 10 O s
291 0.083607 11 O s 262 -0.083025 10 O s
241 -0.076159 9 N pz 457 -0.071119 20 H s
Vector 20 Occ=2.000000D+00 E=-9.353653D-01
MO Center= 4.7D-01, -6.0D-02, 1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.235203 8 C s 151 0.222331 6 C s
180 0.208754 7 C s 325 0.181648 12 C s
383 0.150777 14 C s 354 0.148377 13 C s
267 -0.092416 10 O s 238 0.089837 9 N s
205 -0.088088 8 C s 184 0.082137 7 C s
Vector 21 Occ=2.000000D+00 E=-8.730833D-01
MO Center= 7.3D-01, -1.4D-01, 5.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.231946 6 C s 238 -0.230571 9 N s
209 -0.209570 8 C s 267 0.163204 10 O s
383 0.149839 14 C s 242 -0.136411 9 N s
296 0.136332 11 O s 271 0.114178 10 O s
300 0.110419 11 O s 155 0.101679 6 C s
Vector 22 Occ=2.000000D+00 E=-8.342031D-01
MO Center= 3.0D-01, 7.1D-02, -3.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.288910 13 C s 325 0.214439 12 C s
151 -0.166692 6 C s 238 -0.137596 9 N s
180 -0.115919 7 C s 383 0.113936 14 C s
350 -0.106649 13 C s 65 -0.104939 3 N px
64 -0.104353 3 N s 358 0.098130 13 C s
Vector 23 Occ=2.000000D+00 E=-7.887231D-01
MO Center= -2.5D-01, 2.6D-01, -1.0D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270291 1 C s 383 -0.214886 14 C s
238 -0.209046 9 N s 180 0.185895 7 C s
38 -0.137882 2 O pz 2 -0.097558 1 C s
267 0.097625 10 O s 34 -0.091141 2 O pz
42 -0.089930 2 O pz 242 -0.089180 9 N s
Vector 24 Occ=2.000000D+00 E=-7.513339D-01
MO Center= -3.9D-01, 8.6D-02, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.215093 1 C s 180 -0.213138 7 C s
64 0.177076 3 N s 238 0.158391 9 N s
354 0.129954 13 C s 209 -0.127950 8 C s
93 -0.120089 4 O s 122 -0.114495 5 O s
65 0.111314 3 N px 68 0.106401 3 N s
Vector 25 Occ=2.000000D+00 E=-7.242311D-01
MO Center= 1.6D-01, 1.6D-01, -6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.253051 12 C s 6 -0.172827 1 C s
383 -0.162591 14 C s 64 0.141238 3 N s
35 0.127425 2 O s 180 -0.121419 7 C s
329 0.119226 12 C s 238 -0.112632 9 N s
39 0.109960 2 O s 209 0.104551 8 C s
Vector 26 Occ=2.000000D+00 E=-6.556252D-01
MO Center= -9.7D-02, 9.5D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.204569 13 C s 6 -0.158132 1 C s
180 0.157513 7 C s 383 -0.135406 14 C s
154 0.134131 6 C pz 386 -0.130798 14 C pz
151 -0.119490 6 C s 64 0.100299 3 N s
478 0.098411 22 H s 122 -0.095148 5 O s
Vector 27 Occ=2.000000D+00 E=-6.416277D-01
MO Center= 1.3D+00, 9.9D-02, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.201918 10 O py 209 0.175585 8 C s
239 -0.173612 9 N px 265 0.134785 10 O py
64 0.130052 3 N s 238 -0.122821 9 N s
273 0.120924 10 O py 325 -0.120826 12 C s
235 -0.113253 9 N px 448 0.113563 19 H s
Vector 28 Occ=2.000000D+00 E=-6.085189D-01
MO Center= 1.2D+00, -1.4D-01, 8.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.183653 11 O pz 241 -0.144312 9 N pz
269 -0.136818 10 O py 64 0.129556 3 N s
295 0.122084 11 O pz 303 0.122475 11 O pz
126 -0.117524 5 O s 458 0.118103 20 H s
122 -0.114746 5 O s 151 -0.106554 6 C s
Vector 29 Occ=2.000000D+00 E=-5.935254D-01
MO Center= -1.0D+00, -1.3D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -0.189515 4 O s 93 -0.187904 4 O s
64 0.183868 3 N s 126 -0.171218 5 O s
122 -0.167183 5 O s 65 -0.135002 3 N px
95 -0.119921 4 O py 72 0.113984 3 N s
68 0.103155 3 N s 124 0.094662 5 O py
Vector 30 Occ=2.000000D+00 E=-5.691862D-01
MO Center= -4.5D-01, 2.9D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.174153 2 O pz 384 -0.154088 14 C px
9 -0.132182 1 C pz 42 0.117376 2 O pz
34 0.115374 2 O pz 6 0.106272 1 C s
180 0.105762 7 C s 380 -0.101654 14 C px
36 0.099546 2 O px 325 0.096171 12 C s
Vector 31 Occ=2.000000D+00 E=-5.633011D-01
MO Center= -1.4D+00, -2.4D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237539 3 N pz 63 0.151494 3 N pz
66 0.148011 3 N py 71 0.140767 3 N pz
96 0.138160 4 O pz 124 0.122475 5 O py
246 0.106095 9 N s 100 0.103499 4 O pz
62 0.094929 3 N py 70 0.090945 3 N py
Vector 32 Occ=2.000000D+00 E=-5.434116D-01
MO Center= -6.6D-02, -3.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.164598 5 O s 122 0.147609 5 O s
209 0.125026 8 C s 65 0.124272 3 N px
210 -0.120419 8 C px 181 0.117351 7 C px
66 0.115662 3 N py 152 -0.109793 6 C px
72 -0.107566 3 N s 124 -0.106505 5 O py
Vector 33 Occ=2.000000D+00 E=-5.404823D-01
MO Center= -1.6D+00, -1.2D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.225266 4 O s 66 -0.200304 3 N py
93 0.194133 4 O s 94 -0.165923 4 O px
126 -0.166179 5 O s 125 -0.137269 5 O pz
122 -0.136001 5 O s 62 -0.126891 3 N py
90 -0.113317 4 O px 98 -0.107240 4 O px
Vector 34 Occ=2.000000D+00 E=-5.214850D-01
MO Center= -3.2D-01, -1.3D-01, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.147320 3 N pz 97 0.127995 4 O s
95 0.122269 4 O py 124 0.121510 5 O py
126 -0.121423 5 O s 298 -0.117665 11 O py
240 -0.114594 9 N py 65 0.101322 3 N px
93 0.098889 4 O s 181 0.098609 7 C px
Vector 35 Occ=2.000000D+00 E=-5.125302D-01
MO Center= -7.1D-01, 4.2D-01, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.195516 2 O py 8 0.188295 1 C py
41 0.165024 2 O py 33 0.130102 2 O py
4 0.126373 1 C py 408 -0.119877 15 H s
12 0.108789 1 C py 418 0.105231 16 H s
161 -0.102925 6 C py 385 0.097137 14 C py
Vector 36 Occ=2.000000D+00 E=-5.078085D-01
MO Center= 6.8D-01, 3.6D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.148429 11 O py 240 0.146864 9 N py
300 0.138792 11 O s 37 -0.130225 2 O py
244 0.120755 9 N py 296 0.118040 11 O s
302 0.111726 11 O py 41 -0.108543 2 O py
238 -0.103631 9 N s 8 -0.101852 1 C py
Vector 37 Occ=2.000000D+00 E=-4.886059D-01
MO Center= 9.2D-01, 6.1D-02, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.160300 7 C pz 438 0.140475 18 H s
357 0.139658 13 C pz 478 -0.138600 22 H s
383 0.134245 14 C s 184 0.126105 7 C s
271 0.117142 10 O s 246 -0.115924 9 N s
179 0.109893 7 C pz 477 -0.106065 22 H s
Vector 38 Occ=2.000000D+00 E=-4.723212D-01
MO Center= 9.1D-01, 2.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.162186 10 O s 268 0.135009 10 O px
297 -0.123494 11 O px 267 0.120208 10 O s
300 0.114891 11 O s 428 -0.111083 17 H s
269 -0.108665 10 O py 38 -0.108087 2 O pz
272 0.099969 10 O px 7 0.099250 1 C px
Vector 39 Occ=2.000000D+00 E=-4.529913D-01
MO Center= 7.4D-01, 1.1D-01, -7.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.138457 10 O px 271 0.125502 10 O s
181 -0.123994 7 C px 297 -0.123636 11 O px
38 0.121969 2 O pz 304 0.115767 11 O s
300 0.111293 11 O s 154 0.109373 6 C pz
272 0.106295 10 O px 246 -0.105194 9 N s
Vector 40 Occ=2.000000D+00 E=-4.506032D-01
MO Center= 5.2D-01, 4.0D-01, -1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.202094 12 C px 357 -0.160794 13 C pz
7 -0.148768 1 C px 355 -0.140659 13 C px
322 0.139686 12 C px 468 0.119318 21 H s
353 -0.109219 13 C pz 478 0.107555 22 H s
330 0.104218 12 C px 3 -0.099385 1 C px
Vector 41 Occ=2.000000D+00 E=-4.268174D-01
MO Center= -6.4D-02, 2.1D-01, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.162149 14 C py 8 -0.134967 1 C py
153 0.119750 6 C py 182 0.119327 7 C py
408 0.118022 15 H s 327 0.111947 12 C py
356 0.109956 13 C py 211 0.106502 8 C py
418 -0.105342 16 H s 389 0.101164 14 C py
Vector 42 Occ=2.000000D+00 E=-4.123826D-01
MO Center= 1.4D-01, 1.2D-01, -7.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 0.156966 12 C pz 183 0.154594 7 C pz
212 -0.139693 8 C pz 36 -0.133849 2 O px
438 0.130525 18 H s 386 0.123887 14 C pz
428 -0.112461 17 H s 40 -0.108628 2 O px
324 0.107687 12 C pz 179 0.105315 7 C pz
Vector 43 Occ=2.000000D+00 E=-3.819927D-01
MO Center= 1.1D+00, 2.1D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.190690 10 O pz 274 0.172595 10 O pz
37 0.163039 2 O py 298 0.161792 11 O py
41 0.148729 2 O py 302 0.145100 11 O py
266 0.129604 10 O pz 211 -0.122143 8 C py
242 0.120451 9 N s 246 0.118331 9 N s
Vector 44 Occ=2.000000D+00 E=-3.772909D-01
MO Center= -1.1D+00, 4.0D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.233306 2 O px 40 0.205501 2 O px
32 0.158739 2 O px 39 -0.147933 2 O s
7 -0.136027 1 C px 384 -0.135708 14 C px
428 0.124230 17 H s 38 -0.115963 2 O pz
35 -0.115045 2 O s 42 -0.106810 2 O pz
Vector 45 Occ=2.000000D+00 E=-3.659899D-01
MO Center= 1.6D+00, 5.3D-02, 6.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.212013 10 O px 297 0.196943 11 O px
272 0.186006 10 O px 246 0.181070 9 N s
301 0.181020 11 O px 37 -0.145636 2 O py
264 0.142923 10 O px 293 0.133676 11 O px
41 -0.132404 2 O py 298 0.112125 11 O py
Vector 46 Occ=2.000000D+00 E=-3.425837D-01
MO Center= 2.4D+00, 7.3D-03, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.319959 10 O pz 274 0.297694 10 O pz
297 -0.241830 11 O px 301 -0.222462 11 O px
266 0.215863 10 O pz 293 -0.162449 11 O px
298 -0.119337 11 O py 302 -0.116415 11 O py
37 -0.091412 2 O py 14 0.089917 1 C s
Vector 47 Occ=2.000000D+00 E=-3.281265D-01
MO Center= -2.6D+00, -4.1D-01, 9.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.254401 5 O pz 160 0.243848 6 C px
129 0.228611 5 O pz 72 0.213654 3 N s
96 -0.211786 4 O pz 95 -0.199679 4 O py
100 -0.187261 4 O pz 124 0.184278 5 O py
99 -0.181597 4 O py 121 0.171372 5 O pz
Vector 48 Occ=2.000000D+00 E=-3.266419D-01
MO Center= -1.5D+00, -7.4D-01, 9.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.355036 5 O px 127 0.328252 5 O px
119 0.242240 5 O px 83 -0.103507 3 N dxy
72 -0.097374 3 N s 155 -0.097763 6 C s
94 0.093289 4 O px 152 0.089179 6 C px
327 0.084986 12 C py 356 0.083542 13 C py
Vector 49 Occ=2.000000D+00 E=-3.194467D-01
MO Center= -2.0D+00, 1.7D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.251302 4 O pz 100 0.226269 4 O pz
94 -0.205864 4 O px 98 -0.194443 4 O px
92 0.170993 4 O pz 90 -0.140685 4 O px
95 -0.123570 4 O py 153 -0.111816 6 C py
99 -0.108693 4 O py 157 -0.098968 6 C py
Vector 50 Occ=2.000000D+00 E=-3.081791D-01
MO Center= 1.4D+00, -5.8D-02, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.210486 9 N py 244 0.202733 9 N py
356 -0.155849 13 C py 298 -0.152794 11 O py
37 0.151154 2 O py 302 -0.144693 11 O py
236 0.141697 9 N py 41 0.140929 2 O py
238 -0.128195 9 N s 360 -0.126576 13 C py
Vector 51 Occ=2.000000D+00 E=-2.925449D-01
MO Center= -7.2D-01, -1.9D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184250 6 C py 123 0.180676 5 O px
127 0.172907 5 O px 182 0.166140 7 C py
327 -0.143575 12 C py 356 -0.139765 13 C py
95 -0.132944 4 O py 157 0.133004 6 C py
186 0.132784 7 C py 119 0.121477 5 O px
Vector 52 Occ=2.000000D+00 E=-2.466533D-01
MO Center= 7.1D-01, -4.7D-02, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.185887 9 N py 242 0.183115 9 N s
37 0.177248 2 O py 41 0.171994 2 O py
244 -0.172066 9 N py 211 0.169156 8 C py
385 -0.152836 14 C py 215 0.145828 8 C py
389 -0.143786 14 C py 236 -0.124619 9 N py
Vector 53 Occ=0.000000D+00 E=-8.154023D-02
MO Center= -1.5D+00, -2.2D-01, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.243011 3 N pz 67 0.212009 3 N pz
70 0.195457 3 N py 129 -0.186903 5 O pz
335 0.180086 12 C py 331 0.177743 12 C py
100 -0.176701 4 O pz 66 0.167678 3 N py
125 -0.163832 5 O pz 440 -0.163802 18 H s
Vector 54 Occ=0.000000D+00 E=-2.752226D-02
MO Center= 7.5D-01, 4.9D-02, 7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.509700 3 N s 246 0.506694 9 N s
470 -0.436586 21 H s 219 -0.379642 8 C py
334 0.364797 12 C px 190 0.344448 7 C py
191 0.323600 7 C pz 364 0.320832 13 C py
186 0.272610 7 C py 389 -0.269025 14 C py
Vector 55 Occ=0.000000D+00 E=-1.703327D-02
MO Center= 5.1D-01, 1.2D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.926042 1 C s 470 -0.734139 21 H s
246 0.643588 9 N s 334 0.584067 12 C px
335 0.478743 12 C py 161 0.448427 6 C py
365 -0.442906 13 C pz 480 -0.419805 22 H s
420 -0.402076 16 H s 72 0.353889 3 N s
Vector 56 Occ=0.000000D+00 E=-8.851295D-03
MO Center= 1.1D-01, 1.0D+00, -3.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.438713 1 C s 480 -1.849451 22 H s
365 -1.423073 13 C pz 410 -1.011397 15 H s
420 -0.974482 16 H s 470 -0.860580 21 H s
10 0.853464 1 C s 394 0.799863 14 C pz
362 0.666553 13 C s 334 0.635732 12 C px
Vector 57 Occ=0.000000D+00 E= 2.059209D-03
MO Center= 1.5D+00, -3.8D-02, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.255029 1 C s 440 1.193599 18 H s
246 -1.035071 9 N s 191 -0.964791 7 C pz
460 0.867324 20 H s 394 -0.730756 14 C pz
450 0.712777 19 H s 430 -0.617219 17 H s
410 -0.597728 15 H s 218 -0.561278 8 C px
Vector 58 Occ=0.000000D+00 E= 9.644918D-03
MO Center= 2.2D+00, 2.7D-01, 9.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.652793 1 C s 191 1.154379 7 C pz
440 -1.141194 18 H s 450 1.125323 19 H s
470 1.060627 21 H s 430 -0.994911 17 H s
460 -0.932956 20 H s 410 -0.791958 15 H s
218 -0.765636 8 C px 480 0.764870 22 H s
Vector 59 Occ=0.000000D+00 E= 1.795055D-02
MO Center= 1.5D-01, 8.2D-01, -1.9D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 2.138712 22 H s 72 2.043503 3 N s
470 1.981482 21 H s 160 1.635704 6 C px
14 1.623034 1 C s 430 -1.333437 17 H s
246 1.185908 9 N s 334 -1.109569 12 C px
191 1.070028 7 C pz 333 -1.071686 12 C s
Vector 60 Occ=0.000000D+00 E= 2.579143D-02
MO Center= -2.0D-01, -1.1D-02, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.068116 3 N s 160 2.416046 6 C px
246 1.910802 9 N s 14 -1.767016 1 C s
470 -1.725373 21 H s 410 -1.716340 15 H s
420 1.615907 16 H s 162 -1.580043 6 C pz
191 1.548707 7 C pz 220 -1.553986 8 C pz
Vector 61 Occ=0.000000D+00 E= 3.232845D-02
MO Center= -3.0D-01, 1.3D+00, -2.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 2.875885 16 H s 410 -2.591963 15 H s
480 2.216477 22 H s 440 1.890537 18 H s
191 -1.704564 7 C pz 430 -1.685946 17 H s
160 -1.651100 6 C px 72 -1.520176 3 N s
334 1.256634 12 C px 470 -1.238615 21 H s
Vector 62 Occ=0.000000D+00 E= 4.103479D-02
MO Center= -1.2D-01, 5.8D-01, -2.8D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 5.170997 21 H s 334 -3.728580 12 C px
430 3.609765 17 H s 480 -2.699392 22 H s
410 -2.186459 15 H s 15 2.160852 1 C px
14 2.110488 1 C s 394 1.860531 14 C pz
17 1.364468 1 C pz 363 1.293038 13 C px
Vector 63 Occ=0.000000D+00 E= 4.204062D-02
MO Center= -3.4D-02, -5.5D-01, 1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 5.692627 18 H s 191 -3.424507 7 C pz
334 2.042880 12 C px 189 1.822361 7 C px
470 -1.780848 21 H s 218 -1.697425 8 C px
336 -1.598190 12 C pz 160 -1.578853 6 C px
188 -1.569638 7 C s 246 1.534115 9 N s
Vector 64 Occ=0.000000D+00 E= 5.418538D-02
MO Center= 1.1D+00, -6.2D-01, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.706853 9 N s 218 -5.888739 8 C px
334 3.448570 12 C px 14 3.306561 1 C s
220 -3.314356 8 C pz 470 -2.632361 21 H s
392 2.438244 14 C px 480 2.267445 22 H s
160 -2.238437 6 C px 394 2.246122 14 C pz
Vector 65 Occ=0.000000D+00 E= 6.790851D-02
MO Center= 4.9D-01, 9.2D-01, -2.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 8.789939 22 H s 365 6.021215 13 C pz
470 -4.586337 21 H s 420 -4.152129 16 H s
430 4.040419 17 H s 246 -3.888936 9 N s
14 3.801618 1 C s 410 -3.548030 15 H s
220 2.949672 8 C pz 15 2.640340 1 C px
Vector 66 Occ=0.000000D+00 E= 8.107039D-02
MO Center= -6.3D-01, -3.7D-03, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.632809 1 C s 410 -2.600784 15 H s
16 -1.925412 1 C py 160 -1.924315 6 C px
470 -1.582908 21 H s 189 1.518311 7 C px
480 1.518675 22 H s 420 1.390484 16 H s
394 1.341590 14 C pz 393 -1.109024 14 C py
Vector 67 Occ=0.000000D+00 E= 8.380086D-02
MO Center= 2.6D-01, 8.9D-01, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.917599 1 C s 394 3.357378 14 C pz
17 2.400962 1 C pz 392 2.312021 14 C px
218 2.122795 8 C px 470 -1.997650 21 H s
220 1.615014 8 C pz 246 -1.412673 9 N s
420 -1.262364 16 H s 15 1.197753 1 C px
Vector 68 Occ=0.000000D+00 E= 8.627193D-02
MO Center= -1.1D+00, -1.3D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.226785 3 N s 160 5.847867 6 C px
440 3.527879 18 H s 218 2.707772 8 C px
162 -2.625791 6 C pz 246 -2.637334 9 N s
470 -2.234321 21 H s 155 -1.656752 6 C s
365 -1.601809 13 C pz 334 1.520766 12 C px
Vector 69 Occ=0.000000D+00 E= 9.485122D-02
MO Center= 1.1D+00, 4.1D-01, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.703961 1 C s 480 -5.099055 22 H s
365 -4.297599 13 C pz 394 3.562162 14 C pz
218 2.589863 8 C px 392 2.233323 14 C px
362 2.137770 13 C s 72 1.942121 3 N s
364 1.770122 13 C py 336 1.751496 12 C pz
Vector 70 Occ=0.000000D+00 E= 1.014004D-01
MO Center= 6.3D-01, -4.5D-01, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.762089 1 C s 480 -4.214006 22 H s
365 -4.083712 13 C pz 72 -3.099312 3 N s
440 -2.994877 18 H s 362 2.801264 13 C s
191 2.684535 7 C pz 246 2.534135 9 N s
218 -2.425157 8 C px 333 2.289862 12 C s
Vector 71 Occ=0.000000D+00 E= 1.055499D-01
MO Center= 5.9D-01, 5.0D-01, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.224162 1 C s 218 3.800583 8 C px
420 2.974924 16 H s 480 -2.900060 22 H s
394 2.731908 14 C pz 410 -2.483290 15 H s
16 -2.463850 1 C py 334 -2.456735 12 C px
470 2.236592 21 H s 160 2.194968 6 C px
Vector 72 Occ=0.000000D+00 E= 1.088784D-01
MO Center= 1.3D+00, -2.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 5.943641 13 C pz 480 5.904245 22 H s
218 3.654335 8 C px 220 3.236891 8 C pz
304 -2.648262 11 O s 440 -2.494151 18 H s
191 2.300600 7 C pz 219 -1.981557 8 C py
130 1.833172 5 O s 430 1.813911 17 H s
Vector 73 Occ=0.000000D+00 E= 1.139118D-01
MO Center= 5.0D-01, 1.0D+00, -5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 3.362123 14 C pz 420 3.318331 16 H s
392 3.122683 14 C px 189 2.722825 7 C px
160 -2.634207 6 C px 410 2.192246 15 H s
191 1.995640 7 C pz 334 1.761351 12 C px
43 1.737326 2 O s 14 -1.712685 1 C s
Vector 74 Occ=0.000000D+00 E= 1.162961D-01
MO Center= 1.2D+00, 3.3D-02, -7.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.442662 1 C s 394 4.770926 14 C pz
470 4.267606 21 H s 480 -3.937877 22 H s
365 -3.151988 13 C pz 334 -2.946647 12 C px
420 -2.385980 16 H s 246 -2.246491 9 N s
336 1.896708 12 C pz 160 -1.774656 6 C px
Vector 75 Occ=0.000000D+00 E= 1.183037D-01
MO Center= 7.3D-01, 5.3D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.515028 9 N s 275 -3.090970 10 O s
14 2.428761 1 C s 410 -2.368220 15 H s
335 2.223638 12 C py 160 2.203305 6 C px
440 2.183700 18 H s 190 1.949871 7 C py
219 -1.923388 8 C py 336 1.791392 12 C pz
Vector 76 Occ=0.000000D+00 E= 1.241074D-01
MO Center= 1.1D+00, 3.4D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.946473 8 C py 14 4.798174 1 C s
335 -3.007718 12 C py 218 -2.546460 8 C px
189 2.376310 7 C px 190 -2.033257 7 C py
304 2.001682 11 O s 249 -1.898939 9 N pz
160 -1.805562 6 C px 410 -1.517833 15 H s
Vector 77 Occ=0.000000D+00 E= 1.308017D-01
MO Center= -2.9D-01, 9.0D-02, -1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.490654 1 C s 191 5.575370 7 C pz
470 4.763986 21 H s 440 -4.591692 18 H s
480 4.606500 22 H s 334 -4.401636 12 C px
72 -4.185162 3 N s 430 -2.963532 17 H s
130 2.925847 5 O s 160 -2.616117 6 C px
Vector 78 Occ=0.000000D+00 E= 1.364444D-01
MO Center= 1.7D-01, -5.1D-02, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 3.829806 21 H s 72 3.808431 3 N s
334 -3.649453 12 C px 394 -3.563306 14 C pz
336 2.822168 12 C pz 220 -2.700811 8 C pz
480 2.367307 22 H s 430 -2.285431 17 H s
15 -2.078437 1 C px 130 -2.037563 5 O s
Vector 79 Occ=0.000000D+00 E= 1.390248D-01
MO Center= -2.2D-01, 5.7D-01, -1.8D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.549605 21 H s 334 -7.058185 12 C px
430 7.001526 17 H s 394 6.914906 14 C pz
480 -6.940649 22 H s 15 6.609904 1 C px
191 5.819298 7 C pz 336 4.276975 12 C pz
363 3.840242 13 C px 246 -3.714359 9 N s
Vector 80 Occ=0.000000D+00 E= 1.413327D-01
MO Center= -3.6D-01, -4.3D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.743228 1 C s 246 -5.038797 9 N s
440 5.054640 18 H s 130 4.649450 5 O s
191 -4.361974 7 C pz 101 -3.649122 4 O s
189 3.342418 7 C px 74 3.183068 3 N py
190 3.044835 7 C py 160 -2.925799 6 C px
Vector 81 Occ=0.000000D+00 E= 1.473940D-01
MO Center= 1.8D-01, 1.0D+00, -1.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.235329 9 N s 14 5.341817 1 C s
420 -4.629436 16 H s 160 4.556025 6 C px
275 -4.362805 10 O s 304 -4.133524 11 O s
189 -3.903315 7 C px 248 3.829050 9 N py
219 -3.508962 8 C py 430 3.349894 17 H s
Vector 82 Occ=0.000000D+00 E= 1.490096D-01
MO Center= 5.2D-02, -4.5D-01, -1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.380534 3 N s 410 -5.009186 15 H s
161 4.795891 6 C py 246 4.165132 9 N s
430 4.113696 17 H s 130 -3.750343 5 O s
15 3.691676 1 C px 190 -3.487805 7 C py
14 2.551349 1 C s 160 2.562093 6 C px
Vector 83 Occ=0.000000D+00 E= 1.510508D-01
MO Center= -4.3D-01, 5.2D-02, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.906926 3 N s 160 6.672448 6 C px
191 6.163418 7 C pz 101 -5.649131 4 O s
162 -4.548743 6 C pz 440 -4.559172 18 H s
470 -4.289895 21 H s 480 3.511477 22 H s
392 -2.933524 14 C px 334 2.725913 12 C px
Vector 84 Occ=0.000000D+00 E= 1.576154D-01
MO Center= 4.9D-01, -2.2D-01, -5.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.813253 9 N s 218 -6.882520 8 C px
392 6.383326 14 C px 220 -4.901879 8 C pz
160 -4.699363 6 C px 213 -3.720154 8 C s
191 3.438933 7 C pz 394 3.376345 14 C pz
275 -3.356136 10 O s 304 -3.296680 11 O s
Vector 85 Occ=0.000000D+00 E= 1.606804D-01
MO Center= 4.9D-01, 1.3D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.232740 6 C px 72 5.055703 3 N s
440 -4.849058 18 H s 191 4.381554 7 C pz
480 -4.173870 22 H s 393 -3.772464 14 C py
189 -3.493541 7 C px 365 -3.286472 13 C pz
161 3.011846 6 C py 334 -2.473879 12 C px
Vector 86 Occ=0.000000D+00 E= 1.653792D-01
MO Center= 5.8D-01, 7.0D-01, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.231614 9 N s 275 -5.319334 10 O s
420 3.518801 16 H s 480 3.270591 22 H s
410 -2.950671 15 H s 248 2.912965 9 N py
470 -2.839486 21 H s 364 -2.704366 13 C py
16 -2.271308 1 C py 335 2.229120 12 C py
Vector 87 Occ=0.000000D+00 E= 1.691584D-01
MO Center= -5.7D-01, -4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.826580 1 C s 392 6.156564 14 C px
365 5.859083 13 C pz 480 5.732899 22 H s
220 5.497589 8 C pz 440 -4.958871 18 H s
394 4.833242 14 C pz 364 -4.047312 13 C py
161 -3.570914 6 C py 410 -3.353534 15 H s
Vector 88 Occ=0.000000D+00 E= 1.729691D-01
MO Center= 1.4D+00, 1.2D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.770937 1 C s 334 8.809700 12 C px
392 8.352358 14 C px 160 -7.797783 6 C px
218 -7.321756 8 C px 470 -6.667014 21 H s
394 6.539706 14 C pz 189 5.763527 7 C px
72 -5.244810 3 N s 480 5.232321 22 H s
Vector 89 Occ=0.000000D+00 E= 1.748023D-01
MO Center= 1.2D-01, 2.0D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 9.371357 13 C pz 480 8.843828 22 H s
394 -7.478913 14 C pz 220 6.600683 8 C pz
191 -6.082857 7 C pz 336 -5.163178 12 C pz
440 4.118960 18 H s 410 -3.879225 15 H s
363 -3.787342 13 C px 219 -3.370015 8 C py
Vector 90 Occ=0.000000D+00 E= 1.781397D-01
MO Center= 5.0D-02, 4.6D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 11.689714 22 H s 365 11.365744 13 C pz
246 -6.503262 9 N s 72 -6.305385 3 N s
162 6.269351 6 C pz 420 -5.706432 16 H s
14 4.741463 1 C s 394 -4.589425 14 C pz
470 -4.228156 21 H s 101 4.195016 4 O s
Vector 91 Occ=0.000000D+00 E= 1.898667D-01
MO Center= -8.9D-02, -1.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.440527 3 N s 160 9.145522 6 C px
392 -8.770538 14 C px 246 6.520361 9 N s
220 -5.356676 8 C pz 394 -4.144150 14 C pz
362 -3.971943 13 C s 189 -3.881480 7 C px
159 -3.830019 6 C s 393 3.626550 14 C py
Vector 92 Occ=0.000000D+00 E= 1.939724D-01
MO Center= -4.9D-01, -7.8D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.678877 5 O s 161 -8.463380 6 C py
74 7.277817 3 N py 72 -6.883626 3 N s
393 6.050512 14 C py 246 -5.576633 9 N s
75 -5.255108 3 N pz 162 4.530765 6 C pz
394 -4.440710 14 C pz 101 -4.393793 4 O s
Vector 93 Occ=0.000000D+00 E= 1.956136D-01
MO Center= 2.3D-01, 2.8D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.631086 3 N s 160 8.178551 6 C px
161 4.302022 6 C py 219 3.445784 8 C py
101 -3.358826 4 O s 393 -3.009074 14 C py
362 -2.956953 13 C s 440 2.783283 18 H s
191 -2.570936 7 C pz 159 -2.555361 6 C s
Vector 94 Occ=0.000000D+00 E= 2.021872D-01
MO Center= 1.0D+00, 9.6D-02, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 7.732160 14 C py 218 -7.023836 8 C px
161 -6.670700 6 C py 14 -6.279249 1 C s
364 -5.553425 13 C py 334 5.117180 12 C px
480 4.078243 22 H s 189 3.933005 7 C px
363 -3.852091 13 C px 190 3.507078 7 C py
Vector 95 Occ=0.000000D+00 E= 2.091469D-01
MO Center= -6.9D-01, 2.6D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.358028 3 N s 160 14.732053 6 C px
162 -8.045936 6 C pz 101 -6.819828 4 O s
189 -6.508585 7 C px 218 6.034554 8 C px
246 -5.799075 9 N s 394 4.592774 14 C pz
333 -4.276822 12 C s 73 -3.959708 3 N px
Vector 96 Occ=0.000000D+00 E= 2.159281D-01
MO Center= 4.3D-01, 7.3D-02, -6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.306602 3 N s 14 -6.581606 1 C s
15 -5.191202 1 C px 219 5.092625 8 C py
160 4.867778 6 C px 334 4.723451 12 C px
365 -4.190452 13 C pz 101 -3.999752 4 O s
246 -3.893606 9 N s 470 -3.677824 21 H s
Vector 97 Occ=0.000000D+00 E= 2.268447D-01
MO Center= -1.9D-01, -2.6D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.647399 9 N s 440 4.449328 18 H s
191 -3.107778 7 C pz 394 -2.670961 14 C pz
334 -2.486758 12 C px 480 2.362833 22 H s
159 -2.336736 6 C s 101 -2.319929 4 O s
161 -2.234778 6 C py 213 -2.227859 8 C s
Vector 98 Occ=0.000000D+00 E= 2.315320D-01
MO Center= -7.6D-01, 1.0D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.081486 3 N s 394 -4.158406 14 C pz
160 3.857196 6 C px 336 -3.543365 12 C pz
387 3.412231 14 C s 155 -3.098654 6 C s
101 -3.026786 4 O s 334 2.920637 12 C px
365 2.820845 13 C pz 75 -2.672773 3 N pz
Vector 99 Occ=0.000000D+00 E= 2.397322D-01
MO Center= 5.9D-01, -1.7D-02, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 8.946295 8 C px 72 8.220315 3 N s
394 6.830777 14 C pz 160 5.557045 6 C px
14 4.569697 1 C s 365 -4.116229 13 C pz
392 4.037148 14 C px 189 -3.976781 7 C px
364 -3.812471 13 C py 335 3.684751 12 C py
Vector 100 Occ=0.000000D+00 E= 2.453615D-01
MO Center= -2.8D-01, -3.1D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.949557 1 C s 394 10.396260 14 C pz
392 8.245342 14 C px 160 -6.374831 6 C px
334 5.345328 12 C px 72 -4.931695 3 N s
189 4.630404 7 C px 17 3.909681 1 C pz
15 3.802464 1 C px 470 -3.736684 21 H s
Vector 101 Occ=0.000000D+00 E= 2.477163D-01
MO Center= 2.7D-01, 1.2D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.875803 1 C s 365 7.313918 13 C pz
15 4.882550 1 C px 218 4.813481 8 C px
246 -4.669699 9 N s 220 3.839487 8 C pz
275 3.431998 10 O s 363 3.032546 13 C px
10 2.881045 1 C s 334 -2.879485 12 C px
Vector 102 Occ=0.000000D+00 E= 2.542197D-01
MO Center= 7.3D-01, 5.2D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.647366 3 N s 10 5.331278 1 C s
160 -4.065200 6 C px 440 -3.516939 18 H s
362 3.453420 13 C s 43 -3.186613 2 O s
334 -3.104559 12 C px 191 2.950232 7 C pz
14 2.926980 1 C s 393 2.938850 14 C py
Vector 103 Occ=0.000000D+00 E= 2.607185D-01
MO Center= -2.1D-01, -2.9D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.031790 1 C s 394 8.936467 14 C pz
392 5.595521 14 C px 17 3.876145 1 C pz
191 3.789995 7 C pz 188 -3.752169 7 C s
391 -3.643758 14 C s 72 3.541842 3 N s
363 3.410584 13 C px 334 -3.353310 12 C px
Vector 104 Occ=0.000000D+00 E= 2.664022D-01
MO Center= 4.4D-01, 7.4D-02, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.093592 1 C s 160 -10.913048 6 C px
392 9.950297 14 C px 394 9.222412 14 C pz
334 -6.145896 12 C px 470 5.701787 21 H s
189 5.404177 7 C px 391 -5.109028 14 C s
72 -4.921970 3 N s 191 4.807552 7 C pz
Vector 105 Occ=0.000000D+00 E= 2.712325D-01
MO Center= 1.0D+00, -3.0D-01, 1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.430442 9 N s 218 -12.001897 8 C px
189 7.463196 7 C px 14 -7.260818 1 C s
394 -6.748203 14 C pz 160 -5.344170 6 C px
73 4.567533 3 N px 72 4.392975 3 N s
220 -4.412912 8 C pz 130 -4.164405 5 O s
Vector 106 Occ=0.000000D+00 E= 2.754445D-01
MO Center= 7.1D-01, 4.6D-02, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.551362 1 C s 480 -4.230373 22 H s
394 3.453558 14 C pz 15 3.337759 1 C px
10 3.260726 1 C s 275 -2.872320 10 O s
219 -2.810994 8 C py 409 -2.400968 15 H s
43 -2.368705 2 O s 479 -2.355716 22 H s
Vector 107 Occ=0.000000D+00 E= 2.815430D-01
MO Center= 9.9D-01, 1.6D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 16.921486 13 C pz 480 8.737466 22 H s
336 -8.449348 12 C pz 249 -6.402207 9 N pz
364 -6.328384 13 C py 220 6.220620 8 C pz
440 -4.863938 18 H s 394 -4.150793 14 C pz
161 -4.020584 6 C py 15 3.852804 1 C px
Vector 108 Occ=0.000000D+00 E= 2.854467D-01
MO Center= 4.8D-01, 2.2D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.049472 1 C s 246 10.685515 9 N s
218 -10.260716 8 C px 72 -7.219125 3 N s
220 -5.900499 8 C pz 334 5.329646 12 C px
365 -5.292771 13 C pz 10 5.169557 1 C s
394 4.411093 14 C pz 392 4.184044 14 C px
Vector 109 Occ=0.000000D+00 E= 2.907567D-01
MO Center= -5.7D-01, -3.0D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 7.143165 13 C pz 14 6.883451 1 C s
160 6.132823 6 C px 72 5.808951 3 N s
15 4.839695 1 C px 387 -4.763781 14 C s
218 4.038192 8 C px 480 3.765955 22 H s
191 3.727806 7 C pz 430 3.559789 17 H s
Vector 110 Occ=0.000000D+00 E= 2.949970D-01
MO Center= 6.0D-01, -5.0D-02, -7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 12.562880 8 C px 334 -9.402283 12 C px
189 -9.165219 7 C px 160 8.477708 6 C px
220 7.803545 8 C pz 363 6.980623 13 C px
15 6.527984 1 C px 392 -6.327830 14 C px
480 -6.021344 22 H s 191 -5.875469 7 C pz
Vector 111 Occ=0.000000D+00 E= 3.058366D-01
MO Center= 1.1D-01, 2.1D-01, 8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.640987 1 C s 74 7.893825 3 N py
365 7.797186 13 C pz 101 -6.523131 4 O s
392 6.203047 14 C px 130 5.834822 5 O s
75 -5.598399 3 N pz 246 5.470504 9 N s
161 -5.153115 6 C py 188 -4.494926 7 C s
Vector 112 Occ=0.000000D+00 E= 3.139293D-01
MO Center= 8.0D-02, -2.5D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.285295 1 C s 392 9.957832 14 C px
394 8.653408 14 C pz 334 5.429648 12 C px
220 5.128769 8 C pz 160 -5.099799 6 C px
246 -4.558097 9 N s 72 -4.267736 3 N s
470 -3.961253 21 H s 249 -3.784458 9 N pz
Vector 113 Occ=0.000000D+00 E= 3.167383D-01
MO Center= -4.3D-01, 8.8D-03, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 11.218948 7 C pz 246 9.832620 9 N s
14 -9.442117 1 C s 189 -8.445118 7 C px
394 7.579516 14 C pz 10 -7.364415 1 C s
162 -6.829966 6 C pz 220 -6.818483 8 C pz
440 -6.820211 18 H s 365 -6.044811 13 C pz
Vector 114 Occ=0.000000D+00 E= 3.184501D-01
MO Center= 2.8D-01, 1.6D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.041003 8 C px 394 7.004557 14 C pz
392 5.953744 14 C px 191 5.917591 7 C pz
219 -5.815061 8 C py 440 -4.836038 18 H s
189 -4.776528 7 C px 72 -4.540521 3 N s
364 -4.048066 13 C py 335 3.479717 12 C py
Vector 115 Occ=0.000000D+00 E= 3.230127D-01
MO Center= 5.0D-01, -7.7D-03, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 10.034768 6 C px 189 -9.900003 7 C px
218 8.385780 8 C px 334 -7.127181 12 C px
392 -6.763508 14 C px 470 5.647375 21 H s
365 -5.566638 13 C pz 74 5.102361 3 N py
394 -4.766016 14 C pz 72 4.592715 3 N s
Vector 116 Occ=0.000000D+00 E= 3.274398D-01
MO Center= 5.7D-01, 1.1D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.786937 1 C s 189 -6.465431 7 C px
218 6.439296 8 C px 247 -5.198190 9 N px
334 -4.946090 12 C px 249 4.912198 9 N pz
449 4.391782 19 H s 162 4.188264 6 C pz
75 -4.102006 3 N pz 365 3.972245 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.323238D-01
MO Center= -1.6D+00, -6.8D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.703787 3 N s 394 -6.485261 14 C pz
74 -5.830560 3 N py 161 5.568274 6 C py
160 5.181164 6 C px 130 -4.683842 5 O s
365 3.858184 13 C pz 246 3.697719 9 N s
101 3.617965 4 O s 220 -3.577321 8 C pz
Vector 118 Occ=0.000000D+00 E= 3.420810D-01
MO Center= 2.3D-01, -4.3D-02, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 14.144619 13 C pz 189 -11.139702 7 C px
218 10.837716 8 C px 246 9.709360 9 N s
480 9.532755 22 H s 191 -8.824719 7 C pz
336 -8.531321 12 C pz 394 -8.152661 14 C pz
160 7.804244 6 C px 220 6.383717 8 C pz
Vector 119 Occ=0.000000D+00 E= 3.440393D-01
MO Center= -1.1D+00, -2.0D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.638795 12 C px 189 7.166127 7 C px
73 6.629554 3 N px 155 -6.174773 6 C s
160 -6.130506 6 C px 74 5.029391 3 N py
470 -5.028326 21 H s 72 4.670476 3 N s
161 -4.124855 6 C py 246 -4.007188 9 N s
Vector 120 Occ=0.000000D+00 E= 3.532637D-01
MO Center= 2.8D-01, 2.6D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 8.113940 7 C px 365 7.061382 13 C pz
220 6.438422 8 C pz 336 -6.125760 12 C pz
334 -5.134535 12 C px 246 -4.940620 9 N s
72 4.854844 3 N s 43 4.679081 2 O s
160 -4.346188 6 C px 249 -4.353108 9 N pz
Vector 121 Occ=0.000000D+00 E= 3.582809D-01
MO Center= -8.8D-01, -2.5D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 11.635732 6 C px 394 -8.431487 14 C pz
189 -7.809280 7 C px 75 -6.154320 3 N pz
190 5.784659 7 C py 14 -5.723971 1 C s
43 -5.474202 2 O s 392 -5.200796 14 C px
130 4.955004 5 O s 73 -4.562879 3 N px
Vector 122 Occ=0.000000D+00 E= 3.662787D-01
MO Center= -2.1D-02, -6.9D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.270818 9 N s 162 9.506517 6 C pz
191 -7.280907 7 C pz 218 7.189972 8 C px
75 -7.015827 3 N pz 189 -6.893512 7 C px
394 -6.085281 14 C pz 304 -6.039317 11 O s
220 5.928059 8 C pz 248 5.406369 9 N py
Vector 123 Occ=0.000000D+00 E= 3.713243D-01
MO Center= -2.0D-01, -3.6D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.143724 9 N s 304 -8.948004 11 O s
43 7.969877 2 O s 334 7.894404 12 C px
249 5.696199 9 N pz 191 -5.446826 7 C pz
73 -5.184120 3 N px 394 4.999621 14 C pz
72 -4.951700 3 N s 392 4.900614 14 C px
Vector 124 Occ=0.000000D+00 E= 3.715026D-01
MO Center= -3.9D-01, 2.2D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 14.878564 6 C px 392 -12.555990 14 C px
162 -11.134513 6 C pz 189 -9.530412 7 C px
218 8.104362 8 C px 365 -7.969969 13 C pz
480 -7.628411 22 H s 14 -7.590439 1 C s
363 7.372293 13 C px 334 -7.310533 12 C px
Vector 125 Occ=0.000000D+00 E= 3.763313D-01
MO Center= -8.9D-01, -2.8D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 12.192331 6 C px 189 -12.154145 7 C px
334 -8.778905 12 C px 218 7.908442 8 C px
392 -7.418166 14 C px 365 7.346955 13 C pz
394 -7.246418 14 C pz 162 6.935034 6 C pz
75 -6.567643 3 N pz 363 6.524746 13 C px
Vector 126 Occ=0.000000D+00 E= 3.941552D-01
MO Center= 6.1D-01, -7.0D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.353747 10 O s 220 -7.058976 8 C pz
365 -6.207400 13 C pz 392 -5.717515 14 C px
480 -5.660874 22 H s 248 -5.528782 9 N py
336 5.316910 12 C pz 191 -5.240589 7 C pz
219 5.130307 8 C py 213 -4.589252 8 C s
Vector 127 Occ=0.000000D+00 E= 3.952970D-01
MO Center= -2.7D-02, 9.6D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 7.611238 8 C px 304 -6.605259 11 O s
392 6.371730 14 C px 130 6.151439 5 O s
394 6.166263 14 C pz 189 -5.727716 7 C px
247 -5.509041 9 N px 161 -5.202099 6 C py
75 -4.448057 3 N pz 73 -3.937956 3 N px
Vector 128 Occ=0.000000D+00 E= 4.030675D-01
MO Center= -1.4D+00, 8.8D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.653437 3 N s 160 11.304913 6 C px
101 -11.056288 4 O s 394 -7.700451 14 C pz
130 -6.849315 5 O s 218 6.391511 8 C px
189 -6.301293 7 C px 73 -5.584785 3 N px
191 -5.462599 7 C pz 387 5.261372 14 C s
Vector 129 Occ=0.000000D+00 E= 4.106257D-01
MO Center= -6.7D-01, 2.9D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.891447 3 N s 246 9.009403 9 N s
43 -6.098646 2 O s 304 -5.622017 11 O s
155 4.727038 6 C s 213 -4.643894 8 C s
101 -3.979817 4 O s 162 -3.880986 6 C pz
275 -3.753324 10 O s 365 3.708058 13 C pz
Vector 130 Occ=0.000000D+00 E= 4.134822D-01
MO Center= -2.5D-01, 1.6D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.484729 10 O s 14 11.196854 1 C s
72 -11.071848 3 N s 130 8.120671 5 O s
392 7.031183 14 C px 75 -6.215849 3 N pz
246 -5.731079 9 N s 160 -5.415047 6 C px
394 5.201158 14 C pz 46 -4.670515 2 O pz
Vector 131 Occ=0.000000D+00 E= 4.340403D-01
MO Center= 3.0D-01, -2.6D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -19.450075 9 N s 72 19.215762 3 N s
304 15.193673 11 O s 160 11.351622 6 C px
275 8.732059 10 O s 101 -7.059292 4 O s
130 -6.798759 5 O s 73 -6.671609 3 N px
248 -4.761672 9 N py 392 -4.546591 14 C px
Vector 132 Occ=0.000000D+00 E= 4.371036D-01
MO Center= -1.8D-01, -1.7D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.278163 10 O s 189 -9.015871 7 C px
218 8.916224 8 C px 160 7.848933 6 C px
101 -7.655770 4 O s 246 -7.276618 9 N s
304 -7.163318 11 O s 247 -5.538757 9 N px
72 4.782890 3 N s 459 4.696413 20 H s
Vector 133 Occ=0.000000D+00 E= 4.435963D-01
MO Center= -1.4D-01, -1.0D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.246302 3 N s 130 -11.135904 5 O s
304 -8.992214 11 O s 394 7.784658 14 C pz
480 -7.294140 22 H s 358 -7.050154 13 C s
162 -6.534882 6 C pz 365 -6.262241 13 C pz
75 5.122842 3 N pz 160 5.107278 6 C px
Vector 134 Occ=0.000000D+00 E= 4.493800D-01
MO Center= -1.7D+00, 8.4D-01, -2.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.755631 6 C px 72 6.667194 3 N s
393 4.214025 14 C py 130 -3.715176 5 O s
246 -3.552714 9 N s 161 -3.470383 6 C py
190 3.480790 7 C py 218 3.234434 8 C px
73 -3.156264 3 N px 387 3.059972 14 C s
Vector 135 Occ=0.000000D+00 E= 4.532515D-01
MO Center= 9.0D-01, 9.8D-02, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.194735 9 N s 275 -13.979394 10 O s
392 11.256160 14 C px 14 10.260848 1 C s
160 -9.850335 6 C px 394 9.536059 14 C pz
329 -7.687911 12 C s 43 7.323219 2 O s
248 6.612991 9 N py 189 6.022172 7 C px
Vector 136 Occ=0.000000D+00 E= 4.662090D-01
MO Center= -3.9D-01, -1.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.458526 3 N s 160 14.169562 6 C px
101 -12.807877 4 O s 184 -8.664223 7 C s
387 -7.105763 14 C s 189 -6.628429 7 C px
155 -4.974417 6 C s 73 -4.556867 3 N px
246 4.322856 9 N s 162 -3.868868 6 C pz
Vector 137 Occ=0.000000D+00 E= 4.820307D-01
MO Center= 7.0D-02, 2.7D-01, -9.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.596301 9 N s 358 7.846890 13 C s
329 -7.725006 12 C s 184 -7.337751 7 C s
275 -6.774986 10 O s 220 -4.419043 8 C pz
304 -4.206584 11 O s 218 -3.819200 8 C px
15 -3.796082 1 C px 248 3.740847 9 N py
Vector 138 Occ=0.000000D+00 E= 4.945789D-01
MO Center= -3.3D-02, 1.3D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.612198 5 O s 72 -9.874632 3 N s
184 8.471254 7 C s 74 7.996160 3 N py
101 -7.844280 4 O s 392 5.427333 14 C px
160 -5.377300 6 C px 394 5.327923 14 C pz
358 -4.703399 13 C s 161 -4.032998 6 C py
Vector 139 Occ=0.000000D+00 E= 4.993612D-01
MO Center= -9.3D-01, -7.9D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.536985 4 O s 130 -14.081174 5 O s
74 -11.746701 3 N py 160 -8.192414 6 C px
73 7.715660 3 N px 75 7.187303 3 N pz
155 -6.720110 6 C s 72 -5.806428 3 N s
161 5.767997 6 C py 394 5.547975 14 C pz
Vector 140 Occ=0.000000D+00 E= 5.075379D-01
MO Center= 8.0D-01, 3.3D-02, -7.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.557160 4 O s 392 5.320413 14 C px
329 -5.142075 12 C s 130 -5.025459 5 O s
14 4.916530 1 C s 160 -4.439678 6 C px
365 4.241214 13 C pz 189 4.166731 7 C px
74 -3.993665 3 N py 394 3.800011 14 C pz
Vector 141 Occ=0.000000D+00 E= 5.205430D-01
MO Center= 3.9D-01, 1.5D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.523611 10 O s 184 5.656549 7 C s
155 -5.009968 6 C s 304 -4.552291 11 O s
218 3.898743 8 C px 189 -3.645557 7 C px
247 -3.269694 9 N px 439 3.087142 18 H s
449 -2.876636 19 H s 336 2.859226 12 C pz
Vector 142 Occ=0.000000D+00 E= 5.302403D-01
MO Center= 1.7D+00, -2.7D-01, 8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.244067 11 O s 246 -7.368867 9 N s
329 6.661548 12 C s 358 -5.515569 13 C s
459 -5.220270 20 H s 387 4.017358 14 C s
365 -3.103273 13 C pz 15 -2.879005 1 C px
10 -2.696411 1 C s 275 -2.661336 10 O s
Vector 143 Occ=0.000000D+00 E= 5.387676D-01
MO Center= -1.0D-01, 3.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.680215 4 O s 213 9.749069 8 C s
130 -8.643986 5 O s 246 -8.613117 9 N s
74 -7.192430 3 N py 304 5.063221 11 O s
73 4.610380 3 N px 75 4.562240 3 N pz
189 3.779586 7 C px 161 3.527355 6 C py
Vector 144 Occ=0.000000D+00 E= 5.458481D-01
MO Center= 2.8D-01, 4.1D-02, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.767382 9 N s 358 7.219261 13 C s
329 -5.268408 12 C s 304 -4.887393 11 O s
390 -4.614984 14 C pz 43 -4.584530 2 O s
275 -4.415725 10 O s 185 -4.298763 7 C px
365 4.273514 13 C pz 158 -4.099921 6 C pz
Vector 145 Occ=0.000000D+00 E= 5.493463D-01
MO Center= -4.0D-01, -1.2D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.688063 5 O s 101 11.260668 4 O s
246 10.079464 9 N s 213 -8.687122 8 C s
74 -8.555201 3 N py 155 7.470436 6 C s
275 -6.339745 10 O s 75 5.760359 3 N pz
218 -4.532684 8 C px 160 -3.886293 6 C px
Vector 146 Occ=0.000000D+00 E= 5.610522D-01
MO Center= -6.4D-01, 9.0D-01, -2.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.654169 1 C s 392 4.539375 14 C px
213 3.970079 8 C s 419 -3.839167 16 H s
6 -3.785144 1 C s 387 -3.402737 14 C s
394 3.219654 14 C pz 480 -2.824041 22 H s
409 -2.665505 15 H s 365 -2.497810 13 C pz
Vector 147 Occ=0.000000D+00 E= 5.653109D-01
MO Center= 1.1D+00, 2.8D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.051578 1 C s 304 -4.731418 11 O s
392 4.484917 14 C px 72 4.383906 3 N s
246 4.402360 9 N s 394 4.378336 14 C pz
155 -3.035313 6 C s 336 -2.534179 12 C pz
218 -2.497811 8 C px 160 -2.460174 6 C px
Vector 148 Occ=0.000000D+00 E= 5.749684D-01
MO Center= -3.6D-02, 5.0D-01, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.848424 1 C s 72 -8.140325 3 N s
365 8.177392 13 C pz 213 6.932264 8 C s
329 -5.887564 12 C s 162 4.115416 6 C pz
160 -3.459662 6 C px 130 3.220457 5 O s
246 -3.200839 9 N s 479 3.097549 22 H s
Vector 149 Occ=0.000000D+00 E= 5.758601D-01
MO Center= 7.8D-03, -4.3D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.608077 6 C s 449 -4.329715 19 H s
74 4.060863 3 N py 10 -3.704947 1 C s
101 -2.864999 4 O s 130 2.652094 5 O s
358 -2.616079 13 C s 161 -2.370928 6 C py
275 2.309859 10 O s 304 -2.271762 11 O s
Vector 150 Occ=0.000000D+00 E= 5.802577D-01
MO Center= -5.1D-01, 5.7D-01, -2.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.088807 1 C s 72 -5.065456 3 N s
304 4.642694 11 O s 419 -3.338586 16 H s
213 3.207783 8 C s 246 -3.202728 9 N s
130 3.152826 5 O s 161 -3.079293 6 C py
329 -3.054111 12 C s 334 -3.031734 12 C px
Vector 151 Occ=0.000000D+00 E= 5.933887D-01
MO Center= -1.1D-01, 1.7D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.494014 9 N s 213 7.780258 8 C s
394 -7.766714 14 C pz 10 6.574873 1 C s
14 -4.967503 1 C s 480 4.148916 22 H s
162 3.920381 6 C pz 72 3.772408 3 N s
429 -3.729442 17 H s 101 -3.578603 4 O s
Vector 152 Occ=0.000000D+00 E= 5.945270D-01
MO Center= 1.0D+00, 1.2D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.562649 14 C s 394 -8.548124 14 C pz
392 -8.236252 14 C px 72 -6.835102 3 N s
184 -6.867764 7 C s 14 -6.797977 1 C s
101 6.340419 4 O s 162 5.521979 6 C pz
329 -4.951298 12 C s 246 -4.761104 9 N s
Vector 153 Occ=0.000000D+00 E= 6.070524D-01
MO Center= -3.2D-01, 3.4D-01, -1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.976595 1 C s 14 11.019305 1 C s
213 -8.869008 8 C s 43 -6.965559 2 O s
155 -6.612342 6 C s 246 6.428912 9 N s
387 5.197639 14 C s 365 -5.151739 13 C pz
480 -4.298112 22 H s 409 -4.222795 15 H s
Vector 154 Occ=0.000000D+00 E= 6.214096D-01
MO Center= -3.4D-01, 4.1D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.765223 3 N s 358 7.836734 13 C s
10 -6.992759 1 C s 155 -6.328809 6 C s
14 -5.870169 1 C s 213 5.864094 8 C s
246 -5.820871 9 N s 392 -5.739159 14 C px
363 5.182947 13 C px 304 5.124693 11 O s
Vector 155 Occ=0.000000D+00 E= 6.304914D-01
MO Center= 1.7D-01, 2.3D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.785568 1 C s 10 10.395473 1 C s
304 5.634847 11 O s 155 5.569284 6 C s
387 -5.378615 14 C s 189 4.846728 7 C px
46 4.792427 2 O pz 246 -4.313110 9 N s
249 -4.297381 9 N pz 334 4.279963 12 C px
Vector 156 Occ=0.000000D+00 E= 6.328916D-01
MO Center= 5.6D-01, -5.5D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.674800 3 N s 304 -9.462658 11 O s
246 8.673065 9 N s 160 8.200682 6 C px
213 -7.881409 8 C s 218 6.650190 8 C px
189 -6.526761 7 C px 365 -6.277907 13 C pz
387 -6.083083 14 C s 358 5.918721 13 C s
Vector 157 Occ=0.000000D+00 E= 6.388436D-01
MO Center= -3.8D-02, 5.4D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.737279 14 C s 365 8.743852 13 C pz
43 -7.286599 2 O s 334 -6.566164 12 C px
394 -6.458187 14 C pz 213 -6.125558 8 C s
72 5.981329 3 N s 218 5.655904 8 C px
246 5.479731 9 N s 392 -5.158897 14 C px
Vector 158 Occ=0.000000D+00 E= 6.451603D-01
MO Center= 3.1D-01, 4.3D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.747490 13 C s 160 6.627157 6 C px
14 6.085162 1 C s 155 6.050709 6 C s
387 -5.696864 14 C s 394 5.318109 14 C pz
365 -5.175867 13 C pz 480 -4.919180 22 H s
162 -4.175933 6 C pz 72 3.988868 3 N s
Vector 159 Occ=0.000000D+00 E= 6.503522D-01
MO Center= 4.7D-01, 2.4D-01, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.414859 3 N s 213 10.286347 8 C s
246 -9.474581 9 N s 155 -7.376075 6 C s
387 7.200042 14 C s 304 6.629140 11 O s
358 -4.363065 13 C s 130 -3.386300 5 O s
191 3.213141 7 C pz 248 -3.013959 9 N py
Vector 160 Occ=0.000000D+00 E= 6.529346D-01
MO Center= -2.3D-01, 1.6D-01, -7.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.156756 14 C s 14 -5.579721 1 C s
72 4.665544 3 N s 155 -4.682167 6 C s
365 -4.197579 13 C pz 160 4.108551 6 C px
130 -3.994257 5 O s 358 3.838079 13 C s
46 -3.453698 2 O pz 392 -3.401503 14 C px
Vector 161 Occ=0.000000D+00 E= 6.666673D-01
MO Center= 2.3D-01, -2.0D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -6.310402 7 C pz 155 6.000333 6 C s
439 4.516523 18 H s 220 3.547667 8 C pz
387 -3.543156 14 C s 10 -3.198414 1 C s
440 3.037237 18 H s 336 -2.936855 12 C pz
184 -2.864940 7 C s 187 -2.851691 7 C pz
Vector 162 Occ=0.000000D+00 E= 6.731726D-01
MO Center= 7.9D-01, 8.2D-02, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 9.191221 7 C pz 155 8.129427 6 C s
394 6.044367 14 C pz 72 -5.954701 3 N s
220 -5.372587 8 C pz 439 -5.292892 18 H s
334 -4.948348 12 C px 336 4.819067 12 C pz
365 -4.653290 13 C pz 440 -4.546490 18 H s
Vector 163 Occ=0.000000D+00 E= 6.823528D-01
MO Center= 2.5D-01, 1.1D-01, -5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.227416 14 C s 72 7.475271 3 N s
334 6.892613 12 C px 394 -5.887091 14 C pz
358 -5.621863 13 C s 191 -5.458998 7 C pz
43 -4.969401 2 O s 130 -4.166900 5 O s
213 4.065524 8 C s 184 -4.032687 7 C s
Vector 164 Occ=0.000000D+00 E= 6.964070D-01
MO Center= 6.5D-01, -1.7D-01, -4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.669109 8 C s 387 8.381640 14 C s
14 6.375639 1 C s 358 -5.946972 13 C s
72 -4.143951 3 N s 394 3.677323 14 C pz
392 3.540135 14 C px 249 3.260645 9 N pz
329 -3.063323 12 C s 218 2.722630 8 C px
Vector 165 Occ=0.000000D+00 E= 7.128999D-01
MO Center= 1.0D+00, 9.2D-02, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.277809 12 C s 14 -8.110846 1 C s
365 -7.240862 13 C pz 334 6.874656 12 C px
218 -6.708929 8 C px 220 -4.989228 8 C pz
387 4.877379 14 C s 246 4.832333 9 N s
43 -4.501364 2 O s 249 3.902132 9 N pz
Vector 166 Occ=0.000000D+00 E= 7.156640D-01
MO Center= -6.4D-02, 3.8D-02, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.301341 13 C s 155 -6.815329 6 C s
246 -6.519465 9 N s 213 5.625407 8 C s
329 -5.188052 12 C s 218 4.675075 8 C px
160 3.451292 6 C px 390 3.053820 14 C pz
68 2.922036 3 N s 189 -2.915563 7 C px
Vector 167 Occ=0.000000D+00 E= 7.318090D-01
MO Center= 2.3D-01, -8.0D-02, -5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.560305 8 C px 329 4.518019 12 C s
246 -4.395262 9 N s 189 -4.243753 7 C px
358 -4.204548 13 C s 68 4.012799 3 N s
359 -3.591922 13 C px 155 3.540117 6 C s
72 -3.369290 3 N s 440 -3.269070 18 H s
Vector 168 Occ=0.000000D+00 E= 7.373104D-01
MO Center= 7.0D-02, -8.9D-02, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.892090 3 N s 329 -5.775042 12 C s
155 5.523014 6 C s 72 -5.439135 3 N s
218 4.028198 8 C px 189 -3.805492 7 C px
242 3.604459 9 N s 358 3.122396 13 C s
191 2.293782 7 C pz 390 -2.158147 14 C pz
Vector 169 Occ=0.000000D+00 E= 7.430471D-01
MO Center= 3.8D-01, 8.6D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.434646 14 C s 10 6.971248 1 C s
68 5.599114 3 N s 365 -5.466494 13 C pz
155 -4.313552 6 C s 220 -4.283602 8 C pz
246 4.039081 9 N s 358 -3.503472 13 C s
43 -3.353273 2 O s 184 -3.281255 7 C s
Vector 170 Occ=0.000000D+00 E= 7.515318D-01
MO Center= 4.3D-01, 3.8D-01, -6.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.103471 13 C s 10 -8.156950 1 C s
218 -5.717292 8 C px 329 -5.628150 12 C s
184 4.971407 7 C s 334 4.690748 12 C px
189 4.419131 7 C px 304 4.182923 11 O s
43 4.122580 2 O s 46 -3.678844 2 O pz
Vector 171 Occ=0.000000D+00 E= 7.602461D-01
MO Center= -2.2D-01, 8.1D-02, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.931273 8 C s 72 6.200599 3 N s
387 -5.609960 14 C s 10 -5.244591 1 C s
46 -4.403059 2 O pz 158 -3.707375 6 C pz
185 -3.645264 7 C px 218 3.476177 8 C px
191 3.449384 7 C pz 365 3.372404 13 C pz
Vector 172 Occ=0.000000D+00 E= 7.817269D-01
MO Center= -4.6D-02, 7.0D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.262235 7 C s 10 8.726987 1 C s
155 -6.471351 6 C s 218 -5.800074 8 C px
329 -5.546762 12 C s 189 5.128361 7 C px
304 4.718979 11 O s 358 4.617239 13 C s
43 -3.942756 2 O s 187 -3.320287 7 C pz
Vector 173 Occ=0.000000D+00 E= 7.837392D-01
MO Center= 5.6D-01, -1.3D-01, 7.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.654714 6 C s 329 -9.899476 12 C s
387 -8.727975 14 C s 184 -8.464434 7 C s
246 7.447908 9 N s 358 7.056973 13 C s
43 6.106033 2 O s 218 -4.731856 8 C px
334 4.565448 12 C px 72 -4.414741 3 N s
Vector 174 Occ=0.000000D+00 E= 7.900918D-01
MO Center= 4.7D-01, -6.1D-02, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.244618 8 C s 184 -7.798307 7 C s
387 -6.593362 14 C s 155 5.350618 6 C s
329 -4.216946 12 C s 365 3.944954 13 C pz
68 -3.250634 3 N s 358 2.907914 13 C s
359 -2.711495 13 C px 46 2.503252 2 O pz
Vector 175 Occ=0.000000D+00 E= 7.983230D-01
MO Center= 1.2D+00, 1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.389153 1 C s 242 9.138474 9 N s
329 -8.280208 12 C s 43 -7.777825 2 O s
213 5.289917 8 C s 216 -5.312409 8 C pz
387 4.361671 14 C s 394 -4.286097 14 C pz
358 4.109523 13 C s 14 -3.737773 1 C s
Vector 176 Occ=0.000000D+00 E= 8.151483D-01
MO Center= -5.7D-01, -1.1D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.496678 3 N s 358 6.156131 13 C s
213 5.666704 8 C s 10 -4.429104 1 C s
68 -4.301859 3 N s 46 -3.766094 2 O pz
184 -3.617558 7 C s 329 -3.513350 12 C s
394 -3.215848 14 C pz 155 -2.791838 6 C s
Vector 177 Occ=0.000000D+00 E= 8.229961D-01
MO Center= -9.4D-02, 1.4D-01, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.975395 7 C s 387 4.536846 14 C s
216 -4.154797 8 C pz 214 4.066516 8 C px
10 3.565010 1 C s 155 -3.422186 6 C s
185 3.340486 7 C px 158 3.225247 6 C pz
329 -3.159252 12 C s 101 -3.043692 4 O s
Vector 178 Occ=0.000000D+00 E= 8.335325D-01
MO Center= 9.6D-01, 8.9D-02, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.398231 7 C s 213 -9.601870 8 C s
10 -8.824360 1 C s 155 -6.754988 6 C s
214 6.163905 8 C px 46 -5.372633 2 O pz
246 5.169364 9 N s 394 4.399769 14 C pz
242 -4.035695 9 N s 43 3.981040 2 O s
Vector 179 Occ=0.000000D+00 E= 8.475803D-01
MO Center= 5.4D-01, -1.9D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.064605 9 N s 387 7.911468 14 C s
43 -7.384619 2 O s 68 -5.849786 3 N s
10 5.694410 1 C s 358 -5.433197 13 C s
394 -4.925080 14 C pz 242 -4.789382 9 N s
392 -3.343351 14 C px 390 -2.943536 14 C pz
Vector 180 Occ=0.000000D+00 E= 8.524710D-01
MO Center= -2.5D-01, -1.4D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.397754 13 C s 329 -9.379666 12 C s
213 8.821447 8 C s 184 -8.655721 7 C s
156 7.129981 6 C px 189 -6.217110 7 C px
68 6.033140 3 N s 72 -5.895978 3 N s
246 5.576471 9 N s 160 4.515855 6 C px
Vector 181 Occ=0.000000D+00 E= 8.566819D-01
MO Center= 1.3D+00, -2.0D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.838080 9 N s 242 -4.135747 9 N s
213 -3.870283 8 C s 68 3.572779 3 N s
271 3.495941 10 O s 216 3.174683 8 C pz
304 -2.933873 11 O s 218 -2.880827 8 C px
387 -2.878660 14 C s 329 2.835852 12 C s
Vector 182 Occ=0.000000D+00 E= 8.627057D-01
MO Center= 4.3D-01, 1.0D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.066262 12 C s 10 -9.294264 1 C s
43 6.209328 2 O s 358 -6.170537 13 C s
216 5.319016 8 C pz 68 5.151408 3 N s
14 4.658773 1 C s 246 4.611231 9 N s
158 -4.510365 6 C pz 185 -4.168797 7 C px
Vector 183 Occ=0.000000D+00 E= 8.742949D-01
MO Center= -3.5D-01, -2.2D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 7.784659 8 C pz 158 -6.865525 6 C pz
185 -6.494322 7 C px 390 -6.336002 14 C pz
332 6.174084 12 C pz 329 5.539345 12 C s
359 5.138161 13 C px 246 -4.275639 9 N s
304 3.799501 11 O s 388 3.762101 14 C px
Vector 184 Occ=0.000000D+00 E= 8.817775D-01
MO Center= -6.0D-03, 2.7D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.072936 6 C s 72 5.751836 3 N s
213 4.232765 8 C s 390 3.353940 14 C pz
332 -3.329373 12 C pz 130 -3.108142 5 O s
246 -3.020342 9 N s 218 2.910481 8 C px
329 -2.547270 12 C s 184 2.479648 7 C s
Vector 185 Occ=0.000000D+00 E= 8.946853D-01
MO Center= -3.3D-01, 3.4D-02, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.438500 1 C s 43 -12.088969 2 O s
72 9.011334 3 N s 358 7.304507 13 C s
394 -7.326986 14 C pz 160 6.919272 6 C px
387 5.626025 14 C s 359 4.560588 13 C px
332 4.521655 12 C pz 189 -4.248560 7 C px
Vector 186 Occ=0.000000D+00 E= 9.100007D-01
MO Center= -1.5D-01, 1.5D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -6.983287 12 C s 184 6.806710 7 C s
68 -6.163906 3 N s 156 -5.790941 6 C px
155 -5.731420 6 C s 216 -5.048618 8 C pz
390 5.054881 14 C pz 332 -4.667166 12 C pz
72 4.136168 3 N s 213 3.374118 8 C s
Vector 187 Occ=0.000000D+00 E= 9.232139D-01
MO Center= -3.9D-01, -9.7D-02, -1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.670541 7 C s 156 -6.549586 6 C px
130 4.913347 5 O s 155 -4.742636 6 C s
388 4.738512 14 C px 189 -4.536700 7 C px
242 -4.513668 9 N s 187 -4.487068 7 C pz
75 -3.930215 3 N pz 361 3.900285 13 C pz
Vector 188 Occ=0.000000D+00 E= 9.347642D-01
MO Center= 4.4D-01, -9.0D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.616910 9 N s 304 -4.255549 11 O s
10 -3.739907 1 C s 358 -3.629205 13 C s
14 2.733263 1 C s 156 2.686654 6 C px
213 -2.659008 8 C s 216 -2.645957 8 C pz
332 -2.505876 12 C pz 359 -2.477813 13 C px
Vector 189 Occ=0.000000D+00 E= 9.470549D-01
MO Center= 9.1D-01, -8.2D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.281035 7 C s 72 -7.422253 3 N s
10 -5.322821 1 C s 43 4.552388 2 O s
246 4.255060 9 N s 214 3.928029 8 C px
304 -3.846533 11 O s 101 3.723193 4 O s
271 3.558299 10 O s 394 3.459126 14 C pz
Vector 190 Occ=0.000000D+00 E= 9.660377D-01
MO Center= 4.6D-01, 2.7D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 11.250284 14 C px 359 8.831596 13 C px
358 -8.390770 13 C s 158 -7.465257 6 C pz
332 6.098422 12 C pz 184 5.435259 7 C s
43 4.711993 2 O s 156 -4.321870 6 C px
390 -4.164853 14 C pz 185 -4.041311 7 C px
Vector 191 Occ=0.000000D+00 E= 9.727022D-01
MO Center= 2.1D-01, -1.9D-01, 9.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.508265 7 C s 358 -7.348361 13 C s
158 -6.238841 6 C pz 388 4.822060 14 C px
387 -4.647103 14 C s 185 -4.237665 7 C px
156 -4.042066 6 C px 218 3.908946 8 C px
390 -3.871620 14 C pz 213 -3.504976 8 C s
Vector 192 Occ=0.000000D+00 E= 9.790806D-01
MO Center= 7.0D-01, 2.4D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.526556 14 C s 358 -5.119665 13 C s
329 4.299049 12 C s 68 -3.821739 3 N s
158 3.621969 6 C pz 10 -3.279486 1 C s
271 3.242998 10 O s 72 3.174429 3 N s
246 3.176988 9 N s 242 -2.897064 9 N s
Vector 193 Occ=0.000000D+00 E= 9.954042D-01
MO Center= 7.4D-01, -1.7D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.285171 8 C s 246 7.525839 9 N s
304 -5.552530 11 O s 184 -5.290385 7 C s
68 -4.872037 3 N s 158 4.126045 6 C pz
329 -3.974007 12 C s 330 3.816725 12 C px
275 -3.619464 10 O s 214 -3.601035 8 C px
Vector 194 Occ=0.000000D+00 E= 1.003297D+00
MO Center= 2.2D-01, 2.2D-01, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.925277 1 C s 246 5.128040 9 N s
189 -4.733158 7 C px 358 -4.688352 13 C s
304 -4.561775 11 O s 160 4.156581 6 C px
218 4.143858 8 C px 329 4.037255 12 C s
43 -3.186898 2 O s 361 -3.151861 13 C pz
Vector 195 Occ=0.000000D+00 E= 1.004737D+00
MO Center= -2.4D-02, 1.8D-01, -6.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.306918 14 C px 358 -5.547370 13 C s
10 5.459898 1 C s 155 4.658121 6 C s
185 -4.371862 7 C px 216 3.986653 8 C pz
213 3.820800 8 C s 329 3.677288 12 C s
68 -3.543967 3 N s 156 -2.953895 6 C px
Vector 196 Occ=0.000000D+00 E= 1.034019D+00
MO Center= 3.2D-01, 1.3D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.819840 14 C s 155 -12.247195 6 C s
358 -10.185200 13 C s 158 9.383831 6 C pz
390 8.269572 14 C pz 242 -6.845198 9 N s
329 5.934611 12 C s 361 -5.015090 13 C pz
157 -4.773409 6 C py 214 4.787711 8 C px
Vector 197 Occ=0.000000D+00 E= 1.041264D+00
MO Center= 1.3D+00, -7.8D-02, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.063201 6 C s 156 4.752630 6 C px
242 4.764031 9 N s 300 -4.607494 11 O s
216 -4.005364 8 C pz 304 3.514222 11 O s
185 3.434345 7 C px 332 -3.400744 12 C pz
387 -3.378735 14 C s 358 3.342726 13 C s
Vector 198 Occ=0.000000D+00 E= 1.051774D+00
MO Center= -1.6D-01, 2.7D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.915788 8 C s 304 -4.295143 11 O s
242 -3.853600 9 N s 387 -3.443480 14 C s
332 -3.348236 12 C pz 365 3.307387 13 C pz
359 -3.074892 13 C px 246 2.977713 9 N s
388 -2.803098 14 C px 300 2.748505 11 O s
Vector 199 Occ=0.000000D+00 E= 1.061124D+00
MO Center= 1.4D-01, 2.2D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.550376 6 C s 387 -5.485750 14 C s
242 -5.275209 9 N s 388 -4.897531 14 C px
390 -4.253270 14 C pz 394 -4.089554 14 C pz
329 3.784116 12 C s 330 -3.414494 12 C px
10 -3.008571 1 C s 43 -2.926253 2 O s
Vector 200 Occ=0.000000D+00 E= 1.072352D+00
MO Center= -7.6D-01, 1.3D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.397034 14 C s 155 -7.472661 6 C s
213 -7.442996 8 C s 329 6.336317 12 C s
358 -6.055978 13 C s 216 5.726406 8 C pz
332 4.465216 12 C pz 359 4.270372 13 C px
275 -3.298610 10 O s 214 3.012222 8 C px
Vector 201 Occ=0.000000D+00 E= 1.077951D+00
MO Center= -6.0D-01, 2.3D-01, -6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.574854 14 C s 155 -12.286861 6 C s
213 -10.378054 8 C s 184 10.046335 7 C s
156 -7.006446 6 C px 158 6.841188 6 C pz
187 -5.908671 7 C pz 68 -5.465215 3 N s
329 5.140255 12 C s 160 -4.897186 6 C px
Vector 202 Occ=0.000000D+00 E= 1.087202D+00
MO Center= 4.8D-01, -2.0D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 14.448666 14 C s 213 -10.248050 8 C s
155 -9.214889 6 C s 358 -6.569675 13 C s
158 6.046923 6 C pz 390 5.334179 14 C pz
185 5.057244 7 C px 242 4.874056 9 N s
361 -4.657676 13 C pz 216 -4.614190 8 C pz
Vector 203 Occ=0.000000D+00 E= 1.090354D+00
MO Center= -2.7D-01, 2.4D-02, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.320050 6 C s 184 -5.089786 7 C s
358 5.010620 13 C s 387 -5.034284 14 C s
213 4.789278 8 C s 68 4.012918 3 N s
304 3.964852 11 O s 214 -3.737758 8 C px
246 -3.359214 9 N s 329 -2.774982 12 C s
Vector 204 Occ=0.000000D+00 E= 1.102875D+00
MO Center= -1.5D-01, 1.7D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.632107 9 N s 214 -5.137036 8 C px
72 -5.076667 3 N s 358 4.835918 13 C s
216 -4.451922 8 C pz 275 -3.950032 10 O s
246 3.562260 9 N s 330 3.346945 12 C px
387 -3.298614 14 C s 130 3.220594 5 O s
Vector 205 Occ=0.000000D+00 E= 1.110724D+00
MO Center= 4.8D-01, 2.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.297348 8 C s 387 -11.900145 14 C s
155 10.048995 6 C s 329 -9.441282 12 C s
184 -7.074627 7 C s 275 6.977863 10 O s
242 -5.771133 9 N s 246 -5.545151 9 N s
358 5.346612 13 C s 332 -5.138344 12 C pz
Vector 206 Occ=0.000000D+00 E= 1.113758D+00
MO Center= 1.6D-01, 3.8D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.314832 6 C s 329 -10.072281 12 C s
304 7.504521 11 O s 387 -6.138241 14 C s
184 -5.577750 7 C s 213 4.619443 8 C s
218 -4.462662 8 C px 246 -3.932020 9 N s
189 3.814526 7 C px 358 3.786186 13 C s
Vector 207 Occ=0.000000D+00 E= 1.122071D+00
MO Center= 2.4D-01, -2.4D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.613515 7 C s 329 22.320601 12 C s
213 -20.166842 8 C s 358 -19.615107 13 C s
387 15.382833 14 C s 155 -14.313527 6 C s
214 12.497875 8 C px 330 -11.132839 12 C px
187 -8.583938 7 C pz 361 -8.078371 13 C pz
Vector 208 Occ=0.000000D+00 E= 1.129360D+00
MO Center= -2.2D-01, -1.4D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.575305 3 N s 184 -7.172294 7 C s
130 -5.848423 5 O s 155 5.320345 6 C s
246 4.769994 9 N s 242 4.546659 9 N s
187 4.352129 7 C pz 185 4.296793 7 C px
216 -4.266937 8 C pz 156 4.111858 6 C px
Vector 209 Occ=0.000000D+00 E= 1.133589D+00
MO Center= -1.4D+00, -1.6D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.198344 13 C s 72 7.731184 3 N s
160 7.029511 6 C px 43 -6.807147 2 O s
392 -5.108033 14 C px 10 4.896925 1 C s
329 -4.694538 12 C s 213 4.352535 8 C s
155 -4.261034 6 C s 388 -3.847961 14 C px
Vector 210 Occ=0.000000D+00 E= 1.144797D+00
MO Center= -7.8D-01, 3.4D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.971026 13 C s 387 -9.508020 14 C s
184 -8.678618 7 C s 155 8.466360 6 C s
329 -7.418709 12 C s 72 6.153184 3 N s
101 -5.711137 4 O s 213 4.983468 8 C s
156 4.893842 6 C px 187 4.360842 7 C pz
Vector 211 Occ=0.000000D+00 E= 1.157043D+00
MO Center= 1.7D+00, 2.5D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.293291 9 N s 304 -10.661795 11 O s
242 8.967991 9 N s 184 -8.191244 7 C s
275 -6.272978 10 O s 214 -5.369581 8 C px
392 4.836030 14 C px 187 4.624229 7 C pz
394 4.173263 14 C pz 155 4.115977 6 C s
Vector 212 Occ=0.000000D+00 E= 1.162301D+00
MO Center= 1.5D-01, 2.5D-01, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -22.470320 13 C s 184 21.940040 7 C s
155 -17.941478 6 C s 387 16.928030 14 C s
213 -11.708874 8 C s 187 -8.847031 7 C pz
329 8.288122 12 C s 156 -8.242873 6 C px
361 -8.065029 13 C pz 388 7.454436 14 C px
Vector 213 Occ=0.000000D+00 E= 1.172865D+00
MO Center= 2.7D-01, -2.7D-01, 8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.529408 8 C s 387 -11.761167 14 C s
329 -11.187462 12 C s 358 9.700384 13 C s
72 -8.768782 3 N s 160 -6.383990 6 C px
185 -6.087761 7 C px 304 5.935720 11 O s
275 -5.538011 10 O s 101 5.120789 4 O s
Vector 214 Occ=0.000000D+00 E= 1.178086D+00
MO Center= -8.4D-01, -2.0D-01, -6.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.319538 7 C s 387 6.116715 14 C s
213 -6.072279 8 C s 155 -5.653677 6 C s
101 5.159345 4 O s 156 -4.010297 6 C px
187 -4.003304 7 C pz 126 -3.857351 5 O s
214 3.737253 8 C px 74 -3.322363 3 N py
Vector 215 Occ=0.000000D+00 E= 1.181881D+00
MO Center= -9.4D-01, 7.4D-02, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.669293 7 C s 329 -6.716975 12 C s
101 5.994117 4 O s 155 6.014897 6 C s
130 -5.886634 5 O s 387 -4.329230 14 C s
156 -4.108092 6 C px 14 3.481774 1 C s
74 -3.463015 3 N py 70 -3.084780 3 N py
Vector 216 Occ=0.000000D+00 E= 1.195602D+00
MO Center= -1.1D+00, 2.3D-01, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.160011 9 N s 155 8.020873 6 C s
304 -7.961973 11 O s 358 -5.516314 13 C s
101 -4.934254 4 O s 390 -4.733427 14 C pz
387 -3.873820 14 C s 213 -3.481635 8 C s
300 3.188397 11 O s 275 -2.915076 10 O s
Vector 217 Occ=0.000000D+00 E= 1.210264D+00
MO Center= -4.4D-01, -7.1D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.999129 3 N s 358 -10.074003 13 C s
329 8.526119 12 C s 130 -7.435099 5 O s
160 5.332353 6 C px 101 -4.645738 4 O s
97 4.370109 4 O s 158 -3.924332 6 C pz
10 3.882216 1 C s 330 -3.882315 12 C px
Vector 218 Occ=0.000000D+00 E= 1.216636D+00
MO Center= 1.1D+00, 2.1D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.905747 7 C s 155 11.795134 6 C s
213 11.666339 8 C s 214 -4.995445 8 C px
187 4.633973 7 C pz 390 -4.492704 14 C pz
329 -4.167809 12 C s 332 -3.586735 12 C pz
480 2.999033 22 H s 72 2.872695 3 N s
Vector 219 Occ=0.000000D+00 E= 1.219972D+00
MO Center= -4.2D-01, 3.6D-03, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.693727 12 C s 387 -8.434012 14 C s
184 -5.931047 7 C s 72 -5.760529 3 N s
10 5.164594 1 C s 130 4.455304 5 O s
275 -4.458953 10 O s 216 4.312209 8 C pz
359 -3.674419 13 C px 242 -3.318316 9 N s
Vector 220 Occ=0.000000D+00 E= 1.227056D+00
MO Center= -1.7D-01, -1.2D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 26.122887 12 C s 358 -21.146100 13 C s
184 20.003164 7 C s 246 -13.314342 9 N s
330 -11.474044 12 C px 214 10.592397 8 C px
213 -10.463649 8 C s 101 9.053818 4 O s
155 -8.610987 6 C s 72 -7.847643 3 N s
Vector 221 Occ=0.000000D+00 E= 1.241833D+00
MO Center= 9.1D-01, 1.2D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.523807 6 C s 246 -10.161138 9 N s
184 -7.889977 7 C s 156 6.080677 6 C px
304 6.026471 11 O s 101 -5.811465 4 O s
329 -5.675179 12 C s 185 5.582939 7 C px
390 -4.401734 14 C pz 187 3.902357 7 C pz
Vector 222 Occ=0.000000D+00 E= 1.247667D+00
MO Center= 1.7D-01, -2.9D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.580183 5 O s 358 -8.250034 13 C s
275 8.187620 10 O s 184 7.933090 7 C s
72 -6.874953 3 N s 185 -5.727733 7 C px
242 5.515364 9 N s 156 -5.396400 6 C px
214 -5.371996 8 C px 158 -5.278158 6 C pz
Vector 223 Occ=0.000000D+00 E= 1.255562D+00
MO Center= 2.1D-01, -1.9D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.371807 3 N s 158 -6.705030 6 C pz
130 -6.609562 5 O s 329 -6.422964 12 C s
275 -6.153692 10 O s 390 -5.799385 14 C pz
358 5.717757 13 C s 97 4.922013 4 O s
271 4.467746 10 O s 185 -4.225201 7 C px
Vector 224 Occ=0.000000D+00 E= 1.267614D+00
MO Center= -6.2D-01, 2.0D-01, -8.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 33.263580 14 C s 213 -19.553853 8 C s
329 17.580286 12 C s 155 -16.527651 6 C s
358 -13.046382 13 C s 184 11.565755 7 C s
158 10.744775 6 C pz 390 10.600873 14 C pz
361 -7.822804 13 C pz 156 -7.398950 6 C px
Vector 225 Occ=0.000000D+00 E= 1.268556D+00
MO Center= -2.4D-01, 9.4D-02, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 16.455434 12 C s 184 16.047837 7 C s
213 -12.587883 8 C s 358 -9.220848 13 C s
10 -7.620376 1 C s 156 -7.009683 6 C px
216 6.749815 8 C pz 388 6.623420 14 C px
158 -5.427628 6 C pz 332 5.295224 12 C pz
Vector 226 Occ=0.000000D+00 E= 1.276036D+00
MO Center= 9.9D-02, 8.7D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.569508 6 C s 329 -17.543161 12 C s
213 16.507941 8 C s 358 16.291995 13 C s
184 -15.750722 7 C s 387 -15.489053 14 C s
156 10.394885 6 C px 72 -8.851395 3 N s
101 8.597820 4 O s 246 8.310603 9 N s
Vector 227 Occ=0.000000D+00 E= 1.280939D+00
MO Center= -5.2D-01, 1.8D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -12.097215 9 N s 213 11.725186 8 C s
387 -10.511391 14 C s 155 -8.458376 6 C s
329 8.314663 12 C s 359 -7.663035 13 C px
72 7.015829 3 N s 390 6.187453 14 C pz
43 5.843542 2 O s 242 -5.785325 9 N s
Vector 228 Occ=0.000000D+00 E= 1.296016D+00
MO Center= -1.1D+00, 3.3D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.746974 4 O s 184 -7.730175 7 C s
14 7.526855 1 C s 72 -6.889864 3 N s
97 -6.779784 4 O s 10 6.299997 1 C s
39 -4.615845 2 O s 214 -4.575473 8 C px
74 -4.072797 3 N py 130 -3.943778 5 O s
Vector 229 Occ=0.000000D+00 E= 1.300144D+00
MO Center= 2.2D-02, -2.1D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.273903 5 O s 101 -7.089283 4 O s
275 -7.119807 10 O s 72 -6.713980 3 N s
155 6.470410 6 C s 74 6.273429 3 N py
126 -6.189202 5 O s 271 5.364976 10 O s
75 -4.293375 3 N pz 97 4.248512 4 O s
Vector 230 Occ=0.000000D+00 E= 1.309820D+00
MO Center= -4.7D-01, 1.1D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.954400 8 C s 130 5.870789 5 O s
242 5.445053 9 N s 126 -4.419870 5 O s
216 -4.293353 8 C pz 184 -4.110369 7 C s
101 -3.014519 4 O s 68 2.961014 3 N s
14 2.942681 1 C s 209 -2.786915 8 C s
Vector 231 Occ=0.000000D+00 E= 1.313991D+00
MO Center= -9.5D-01, -9.6D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.054520 7 C s 155 12.732060 6 C s
101 11.035247